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

User:   hhkri@x189.nifl.fysik.dtu.dk
Date:   Wed Aug 25 20:56:50 2021
Arch:   x86_64
Pid:    4423
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177581.329703

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 262.41 MiB
  Calculator: 1165.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1082.08 MiB
      Arrays psit_nG: 687.63 MiB
      Eigensolver: 368.47 MiB
      Projections: 3.89 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141953    1.479743   14.204265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442819    3.690983   14.178191    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738216    1.479041   14.200387    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010260    3.695540   14.181218    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281638    4.437232   16.327481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993270    2.199821   16.328889    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700611    4.440549   16.258373    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431872    2.200202   16.283733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729355    5.929279   14.191174    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013931    8.148700   14.187805    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293781    5.908159   14.204986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578624    8.151175   14.179591    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579014    6.651508   16.268380    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288458    8.854852   16.292593    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004574    6.654083   16.302121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297600    1.466260   14.195384    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579165    3.694672   14.185859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161840    4.442075   16.244965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579754    2.200861   16.347326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157948    5.927501   14.179371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441084    8.146634   14.177842    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718843    8.881096   16.264291    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433267    6.664147   16.292682    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145276    8.876697   16.260022    ( 0.0000,  0.0000,  0.0000)
  48 H      0.427965    1.718445   19.808434    ( 0.0000,  0.0000,  0.0000)
  49 H      6.413114    2.914409   17.402469    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658801    2.465584   20.045302    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004882    4.627804   19.670916    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176175    4.586881   18.586456    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771492    3.826837   19.694415    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366253    4.747975   18.540817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740598    1.527610   20.234988    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686021    3.123294   20.253748    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366665    6.034858   19.676397    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362042    6.936461   18.571422    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117143    6.788731   20.138450    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031001    8.952904   19.646095    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215427    8.950268   18.575449    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825386    8.299101   19.708743    ( 0.0000,  0.0000,  0.0000)
  63 H      1.317942    9.250851   18.564763    ( 0.0000,  0.0000,  0.0000)
  64 H      4.649893    5.916485   20.095047    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643251    7.636764   20.094721    ( 0.0000,  0.0000,  0.0000)
  66 O      7.640010    2.563030   19.607972    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026439    4.625900   19.581356    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368831    0.236261   19.564526    ( 0.0000,  0.0000,  0.0000)
  69 O      5.190436    2.336202   20.621013    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508328    6.891575   19.570928    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052755    8.918161   19.569907    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331010    4.710479   19.547149    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119672    6.776330   20.484597    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:25  +0.58   +inf  -318.399081    3             
iter:   2  21:00:28  -1.44  -1.13  -306.711935    35            
iter:   3  21:01:32  -0.80  -1.17  -357.874290    37            
iter:   4  21:02:35  -0.34  -1.08  -328.454568    37            
iter:   5  21:03:38  -1.65  -1.39  -292.927391    35            
iter:   6  21:04:41  -1.68  -1.52  -277.620614    4             
iter:   7  21:05:45  -0.99  -1.67  -323.040963    39            
iter:   8  21:06:48  -0.82  -1.32  -284.511906    35            
iter:   9  21:07:51  -1.53  -1.62  -276.764778    37            
iter:  10  21:08:54  -1.59  -1.84  -276.220670    3             
iter:  11  21:09:58  -2.57  -1.75  -274.703223    3             
iter:  12  21:11:01  -2.49  -1.81  -271.915102    4             
iter:  13  21:12:04  -2.41  -1.99  -271.852997    3             
iter:  14  21:13:07  -2.40  -2.11  -270.495448    3             
iter:  15  21:14:11  -3.48  -2.59  -270.363346    3             
iter:  16  21:15:14  -3.36  -2.66  -270.295310    4             
iter:  17  21:16:17  -4.68  -2.81  -270.291231    2             
iter:  18  21:17:20  -4.41  -2.88  -270.285199    2             
iter:  19  21:18:24  -5.10  -3.01  -270.285322    3             
iter:  20  21:19:27  -4.57  -3.04  -270.287425    3             
iter:  21  21:20:30  -5.18  -3.29  -270.286098    3             
iter:  22  21:21:33  -5.48  -3.37  -270.283541    2             
iter:  23  21:22:37  -4.83  -3.38  -270.280997    3             
iter:  24  21:23:40  -5.78  -3.49  -270.280545    3             
iter:  25  21:24:43  -5.46  -3.69  -270.280062    2             
iter:  26  21:25:46  -6.53  -3.91  -270.279923    2             
iter:  27  21:26:50  -5.69  -4.03  -270.280124    3             
iter:  28  21:27:53  -6.61  -4.09  -270.280160    2             
iter:  29  21:28:56  -6.09  -4.17  -270.279931    2             
iter:  30  21:29:59  -7.60  -4.39  -270.279945    2             

Converged after 30 iterations.

Dipole moment: (41.207636, -10.988731, 0.094089) |e|*Ang

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

Kinetic:       -612.916422
Potential:     +458.880130
External:        +0.000000
XC:            -126.937075
Entropy (-ST):   -0.518888
Local:          +10.952867
--------------------------
Free energy:   -270.539389
Extrapolated:  -270.279945

Fermi level: -2.24662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50759    0.23287
  0   296     -2.47048    0.22591
  0   297     -2.33331    0.17602
  0   298     -2.01055    0.02155

  1   295     -2.57236    0.24073
  1   296     -2.52594    0.23558
  1   297     -2.42253    0.21327
  1   298     -2.34624    0.18258



Forces in eV/Ang:
  0 Cu    0.00195   -0.00227    0.03509
  1 Cu   -0.00666   -0.00162    0.04448
  2 Cu   -0.00015   -0.00491    0.03640
  3 Cu    0.00319    0.00036    0.02688
  4 Cu   -0.01114   -0.01959   -0.08425
  5 Cu   -0.00873    0.02119    0.05419
  6 Cu   -0.00386   -0.02452   -0.04233
  7 Cu   -0.01141   -0.00583   -0.05529
  8 Cu   -0.01433    0.00993    0.02731
  9 Cu   -0.01310    0.00170    0.00359
 10 Cu    0.01822    0.00545    0.01125
 11 Cu    0.00955   -0.00496    0.02499
 12 Cu    0.03082   -0.27773    0.21964
 13 Cu    0.26764    0.12807    0.22047
 14 Cu   -0.00694    0.00176   -0.01358
 15 Cu    0.02858    0.00182   -0.01912
 16 Cu   -0.00008    0.00325    0.04616
 17 Cu    0.01150   -0.00010    0.03734
 18 Cu    0.00493    0.00207    0.03191
 19 Cu   -0.00922    0.00017    0.03737
 20 Cu   -0.01437   -0.04092   -0.01654
 21 Cu   -0.00289    0.01115   -0.06465
 22 Cu   -0.01918    0.00330   -0.06502
 23 Cu   -0.00240    0.00295   -0.00199
 24 Cu   -0.00240    0.00355    0.00026
 25 Cu    0.00264   -0.01710    0.01468
 26 Cu   -0.00212    0.00547    0.00114
 27 Cu    0.00474    0.01041   -0.00822
 28 Cu   -0.00293   -0.01673   -0.01648
 29 Cu   -0.00131   -0.00598   -0.00187
 30 Cu    0.00036    0.00035    0.04726
 31 Cu    0.00471   -0.00052    0.04445
 32 Cu    0.00477    0.00805   -0.06882
 33 Cu   -0.00448   -0.02162   -0.07313
 34 Cu   -0.00200    0.00422   -0.00033
 35 Cu    0.00115    0.00072   -0.00595
 36 Cu    0.01911    0.01496   -0.02458
 37 Cu   -0.09395    0.06393    0.12716
 38 Cu   -0.00238    0.00463    0.03817
 39 Cu   -0.00096    0.00555    0.05097
 40 Cu   -0.00904   -0.00234   -0.07708
 41 Cu    0.00563   -0.00909   -0.05995
 42 Cu    0.00790    0.00416   -0.03434
 43 Cu   -0.00136   -0.00289    0.00581
 44 Cu    0.00520   -0.00126   -0.00212
 45 Cu   -0.00506   -0.00765   -0.00619
 46 Cu   -0.00048    0.00161   -0.00212
 47 Cu    0.01000   -0.01122   -0.02212
 48 H    -0.15360    0.12108    0.03626
 49 H    -0.28192    0.11593   -0.68212
 50 H     1.19849    0.05321   -0.47871
 51 H    -0.03196    0.00142    0.01209
 52 H    -0.00631   -0.00175    0.08643
 53 H    -0.11076   -0.14081    0.00519
 54 H    -0.00282   -0.00961    0.08979
 55 H     0.06214    0.14110    0.05233
 56 H     0.08882   -0.16710    0.06405
 57 H     0.01588   -0.03458    0.01314
 58 H     0.01245   -0.00236    0.05687
 59 H    -0.03803   -0.00491    0.02419
 60 H    -0.01679    0.00542    0.00903
 61 H    -0.01327    0.00116    0.07825
 62 H     0.01428    0.02521    0.00636
 63 H    -0.00840    0.00586    0.05847
 64 H    -0.00281   -0.00976    0.01786
 65 H    -0.00165    0.00341    0.01581
 66 O    -0.97793   -0.00998    0.54807
 67 O     0.03173    0.06055   -0.09863
 68 O     0.06474   -0.18255   -0.05144
 69 O    -0.09622    0.02893    0.04986
 70 O    -0.01386    0.07269   -0.06035
 71 O     0.00326   -0.04916   -0.08440
 72 O     0.02194   -0.01737   -0.08997
 73 O     0.03715    0.00539   -0.04643

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141894    1.479718   14.204494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442678    3.690931   14.178332    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738339    1.478989   14.200524    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010375    3.695399   14.181606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281975    4.434239   16.329736    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996021    2.200983   16.331113    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700638    4.440367   16.258473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432156    2.200077   16.283745    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729321    5.929210   14.191230    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013906    8.148638   14.187908    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293809    5.907961   14.205145    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578595    8.151144   14.179706    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579048    6.651491   16.268485    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288421    8.854661   16.292680    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004572    6.653889   16.302274    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297561    1.466219   14.195444    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579166    3.694618   14.185866    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161946    4.442009   16.244994    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578796    2.201375   16.348350    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157931    5.927371   14.179523    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441134    8.146532   14.177927    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718788    8.880885   16.264426    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433253    6.663951   16.292818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145382    8.876467   16.259996    ( 0.0000,  0.0000,  0.0000)
  48 H      0.425985    1.719719   19.807956    ( 0.0000,  0.0000,  0.0000)
  49 H      6.415474    2.913991   17.401883    ( 0.0000,  0.0000,  0.0000)
  50 H      6.668070    2.465602   20.040552    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004722    4.627467   19.670895    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176140    4.586228   18.587033    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770551    3.826447   19.694404    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366335    4.748684   18.541591    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741038    1.528571   20.234498    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686638    3.121695   20.253371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366718    6.035320   19.676415    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362123    6.937230   18.571786    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117022    6.788879   20.138224    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030845    8.953307   19.646191    ( 0.0000,  0.0000,  0.0000)
  61 H      4.215107    8.950135   18.576006    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825396    8.300255   19.708665    ( 0.0000,  0.0000,  0.0000)
  63 H      1.318235    9.251431   18.565097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650177    5.916287   20.094998    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643196    7.636537   20.094735    ( 0.0000,  0.0000,  0.0000)
  66 O      7.629306    2.562953   19.613151    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026880    4.625730   19.580210    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369358    0.235332   19.563888    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189239    2.336295   20.620508    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507988    6.893001   19.570226    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052764    8.917772   19.568965    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331321    4.711079   19.546215    ( 0.0000,  0.0000,  0.0000)
  73 O      5.120193    6.776258   20.483887    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:16  -3.82   +inf  -270.348886    4             
iter:   2  21:36:19  -3.94  -2.91  -270.331157    3             
iter:   3  21:37:22  -4.63  -3.03  -270.311624    3             
iter:   4  21:38:26  -4.73  -3.44  -270.307120    3             
iter:   5  21:39:29  -4.98  -3.66  -270.305816    3             
iter:   6  21:40:32  -5.44  -3.64  -270.305223    3             
iter:   7  21:41:36  -5.33  -4.03  -270.305715    3             
iter:   8  21:42:39  -6.45  -3.90  -270.305491    2             
iter:   9  21:43:42  -5.69  -3.96  -270.305014    3             
iter:  10  21:44:46  -7.06  -4.42  -270.305041    2             
iter:  11  21:45:49  -6.96  -4.48  -270.305000    2             
iter:  12  21:46:52  -7.69  -4.69  -270.305018    2             

Converged after 12 iterations.

Dipole moment: (41.840489, -10.931731, 0.090973) |e|*Ang

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

Kinetic:       -612.028970
Potential:     +458.165421
External:        +0.000000
XC:            -127.159752
Entropy (-ST):   -0.518786
Local:          +10.977676
--------------------------
Free energy:   -270.564411
Extrapolated:  -270.305018

Fermi level: -2.25106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51208    0.23288
  0   296     -2.47502    0.22594
  0   297     -2.33774    0.17602
  0   298     -2.01525    0.02161

  1   295     -2.57678    0.24073
  1   296     -2.53063    0.23561
  1   297     -2.42699    0.21328
  1   298     -2.35065    0.18256



Forces in eV/Ang:
  0 Cu    0.00169   -0.00348    0.03940
  1 Cu   -0.00707   -0.00198    0.04920
  2 Cu    0.00017   -0.00586    0.04097
  3 Cu    0.00321    0.00012    0.03068
  4 Cu   -0.01167   -0.01906   -0.08830
  5 Cu   -0.00869    0.02158    0.04961
  6 Cu   -0.00409   -0.02392   -0.04818
  7 Cu   -0.01201   -0.00605   -0.06131
  8 Cu   -0.01604    0.01006    0.02778
  9 Cu   -0.01204    0.00042    0.00309
 10 Cu    0.02136    0.00690    0.01500
 11 Cu    0.01017   -0.00488    0.02385
 12 Cu    0.03127   -0.24984    0.20524
 13 Cu    0.24518    0.11373    0.20750
 14 Cu   -0.00384    0.00107   -0.01816
 15 Cu    0.02992    0.00220   -0.02043
 16 Cu   -0.00009    0.00378    0.04973
 17 Cu    0.01172    0.00021    0.04132
 18 Cu    0.00486    0.00284    0.03589
 19 Cu   -0.00946    0.00046    0.04105
 20 Cu   -0.01438   -0.04080   -0.02112
 21 Cu   -0.00279    0.01185   -0.07002
 22 Cu   -0.01932    0.00463   -0.07076
 23 Cu   -0.00108    0.00284   -0.00244
 24 Cu   -0.00181    0.00418   -0.00021
 25 Cu    0.00205   -0.02095    0.01849
 26 Cu   -0.00226    0.00643   -0.00048
 27 Cu    0.00136    0.00537   -0.01325
 28 Cu   -0.00186   -0.01538   -0.01864
 29 Cu    0.00199   -0.01041   -0.00472
 30 Cu    0.00033   -0.00014    0.05067
 31 Cu    0.00512   -0.00085    0.04888
 32 Cu    0.00544    0.00811   -0.07441
 33 Cu   -0.00386   -0.02160   -0.07837
 34 Cu   -0.00222    0.00478   -0.00088
 35 Cu    0.00030    0.00028   -0.00672
 36 Cu    0.01657    0.01344   -0.02747
 37 Cu   -0.07372    0.04993    0.11083
 38 Cu   -0.00223    0.00543    0.04227
 39 Cu   -0.00088    0.00641    0.05565
 40 Cu   -0.00987   -0.00205   -0.08073
 41 Cu    0.00638   -0.00879   -0.06425
 42 Cu    0.00801    0.00443   -0.03932
 43 Cu   -0.00217   -0.00240    0.00450
 44 Cu    0.00494   -0.00262   -0.00609
 45 Cu   -0.00188   -0.00322   -0.01218
 46 Cu    0.00015    0.00238   -0.00500
 47 Cu    0.00732   -0.00730   -0.02578
 48 H    -0.21511    0.17716    0.02289
 49 H    -0.28681    0.11819   -0.66970
 50 H     0.77997    0.00888   -0.27309
 51 H     0.00190    0.00155    0.00418
 52 H     0.00130   -0.00294    0.02615
 53 H    -0.08866   -0.06849   -0.00592
 54 H    -0.00109   -0.00793    0.02179
 55 H     0.03547    0.11752    0.04401
 56 H     0.04752   -0.12099    0.04353
 57 H    -0.00557   -0.00063    0.00540
 58 H     0.00607    0.00005    0.01706
 59 H    -0.02704   -0.00320    0.01592
 60 H     0.00058    0.00267    0.00337
 61 H    -0.00629    0.00163    0.02821
 62 H    -0.01198   -0.01560    0.00767
 63 H    -0.00919    0.00234    0.02668
 64 H    -0.00195   -0.01180    0.01246
 65 H    -0.00157    0.00742    0.00980
 66 O    -0.37092   -0.02829    0.30173
 67 O    -0.01534    0.07502   -0.03155
 68 O     0.07786   -0.10558   -0.02425
 69 O    -0.09891   -0.00775    0.11997
 70 O     0.01950    0.03056   -0.01500
 71 O    -0.02179   -0.05845   -0.03027
 72 O    -0.02913   -0.10208   -0.00753
 73 O     0.01758    0.00130   -0.03014

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141740    1.479688   14.204974    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442402    3.690821   14.178599    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738636    1.478913   14.200841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010614    3.695126   14.182365    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282672    4.428494   16.334164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001339    2.203186   16.335481    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700715    4.440017   16.258587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432753    2.199846   16.283723    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729270    5.929082   14.191329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013863    8.148533   14.188100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293859    5.907516   14.205511    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578535    8.151105   14.179909    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579081    6.651419   16.268611    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288358    8.854289   16.292794    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004605    6.653463   16.302526    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297482    1.466155   14.195550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579160    3.694510   14.185860    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162145    4.441887   16.244979    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577040    2.202306   16.350337    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157888    5.927127   14.179807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441236    8.146321   14.178039    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718712    8.880524   16.264601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433233    6.663590   16.293039    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145568    8.876056   16.259870    ( 0.0000,  0.0000,  0.0000)
  48 H      0.421297    1.722956   19.806945    ( 0.0000,  0.0000,  0.0000)
  49 H      6.419555    2.913372   17.399898    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682669    2.465216   20.033178    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004751    4.626833   19.670783    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176149    4.584973   18.587582    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768841    3.826302   19.694263    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366503    4.750035   18.542434    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741667    1.530346   20.233552    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687479    3.118924   20.252520    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366601    6.036529   19.676381    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362223    6.938713   18.572118    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116861    6.789170   20.137738    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030714    8.954049   19.646323    ( 0.0000,  0.0000,  0.0000)
  61 H      4.214559    8.949889   18.576619    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825140    8.302028   19.708541    ( 0.0000,  0.0000,  0.0000)
  63 H      1.318771    9.252503   18.565464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650725    5.915874   20.094871    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643091    7.636157   20.094715    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614401    2.562585   19.621019    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027232    4.625653   19.578637    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370603    0.234159   19.562897    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186806    2.336105   20.620419    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507697    6.895343   19.569305    ( 0.0000,  0.0000,  0.0000)
  71 O      4.052508    8.916853   19.567654    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331373    4.711256   19.545229    ( 0.0000,  0.0000,  0.0000)
  73 O      5.121014    6.776083   20.482652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:08  -3.44   +inf  -270.409857    4             
iter:   2  21:50:11  -3.66  -2.76  -270.370772    3             
iter:   3  21:51:14  -4.30  -2.89  -270.335499    3             
iter:   4  21:52:18  -4.37  -3.22  -270.324680    3             
iter:   5  21:53:21  -4.54  -3.46  -270.321098    3             
iter:   6  21:54:24  -5.04  -3.47  -270.319657    3             
iter:   7  21:55:28  -4.95  -3.81  -270.320612    3             
iter:   8  21:56:31  -6.13  -3.69  -270.320037    2             
iter:   9  21:57:34  -5.28  -3.76  -270.319103    3             
iter:  10  21:58:37  -6.55  -4.20  -270.319118    2             
iter:  11  21:59:41  -6.60  -4.28  -270.319059    2             
iter:  12  22:00:44  -7.28  -4.49  -270.319082    2             
iter:  13  22:01:47  -6.97  -4.53  -270.319037    2             
iter:  14  22:02:50  -6.99  -4.51  -270.319076    2             
iter:  15  22:03:53  -8.02  -4.83  -270.319080    2             

Converged after 15 iterations.

Dipole moment: (42.658183, -10.810174, 0.083606) |e|*Ang

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

Kinetic:       -610.715880
Potential:     +457.247154
External:        +0.000000
XC:            -127.553192
Entropy (-ST):   -0.518851
Local:          +10.962263
--------------------------
Free energy:   -270.578505
Extrapolated:  -270.319080

Fermi level: -2.25736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51862    0.23292
  0   296     -2.48132    0.22594
  0   297     -2.34384    0.17592
  0   298     -2.02184    0.02166

  1   295     -2.58312    0.24074
  1   296     -2.53726    0.23566
  1   297     -2.43318    0.21324
  1   298     -2.35677    0.18248



Forces in eV/Ang:
  0 Cu    0.00189   -0.00292    0.03687
  1 Cu   -0.00705   -0.00168    0.04675
  2 Cu    0.00001   -0.00527    0.03835
  3 Cu    0.00322    0.00038    0.02816
  4 Cu   -0.01154   -0.01886   -0.08614
  5 Cu   -0.00858    0.02265    0.05146
  6 Cu   -0.00495   -0.02379   -0.04808
  7 Cu   -0.01243   -0.00575   -0.06093
  8 Cu   -0.01440    0.01001    0.02865
  9 Cu   -0.00930    0.00013    0.00148
 10 Cu    0.02301    0.00891    0.02239
 11 Cu    0.00754   -0.00380    0.02345
 12 Cu    0.03111   -0.19858    0.18465
 13 Cu    0.20149    0.08828    0.19011
 14 Cu   -0.00361    0.00227   -0.01914
 15 Cu    0.03401    0.00097   -0.01971
 16 Cu   -0.00016    0.00331    0.04721
 17 Cu    0.01153   -0.00007    0.03866
 18 Cu    0.00500    0.00227    0.03338
 19 Cu   -0.00941    0.00017    0.03848
 20 Cu   -0.01455   -0.04117   -0.01959
 21 Cu   -0.00281    0.01075   -0.06848
 22 Cu   -0.01941    0.00440   -0.07066
 23 Cu   -0.00100    0.00256   -0.00081
 24 Cu   -0.00206    0.00229    0.00102
 25 Cu    0.00121   -0.02342    0.02578
 26 Cu   -0.00180    0.00449   -0.00036
 27 Cu   -0.00089   -0.00133   -0.01457
 28 Cu   -0.00144   -0.01678   -0.01718
 29 Cu    0.00475   -0.01651   -0.00659
 30 Cu    0.00028    0.00035    0.04807
 31 Cu    0.00506   -0.00062    0.04616
 32 Cu    0.00576    0.00840   -0.07392
 33 Cu   -0.00316   -0.02199   -0.07814
 34 Cu   -0.00270    0.00353   -0.00087
 35 Cu    0.00090    0.00108   -0.00660
 36 Cu    0.01831    0.01455   -0.02618
 37 Cu   -0.03137    0.02448    0.08657
 38 Cu   -0.00230    0.00479    0.03964
 39 Cu   -0.00072    0.00613    0.05296
 40 Cu   -0.01001   -0.00212   -0.07959
 41 Cu    0.00666   -0.00879   -0.06336
 42 Cu    0.00805    0.00353   -0.03862
 43 Cu   -0.00147   -0.00069    0.00449
 44 Cu    0.00484   -0.00149   -0.00377
 45 Cu    0.00097    0.00144   -0.01403
 46 Cu    0.00088    0.00366   -0.00492
 47 Cu    0.00724   -0.00486   -0.02342
 48 H    -0.25507    0.17505    0.02840
 49 H    -0.29902    0.12263   -0.63143
 50 H    -0.00208   -0.07512    0.10451
 51 H     0.03548    0.00168   -0.00184
 52 H     0.01009   -0.00317   -0.04445
 53 H    -0.05990    0.02862   -0.01583
 54 H    -0.00091   -0.00990   -0.04841
 55 H    -0.00992    0.06053    0.02601
 56 H    -0.01123   -0.04412    0.01403
 57 H    -0.03027    0.03801    0.00065
 58 H    -0.00122    0.00293   -0.02859
 59 H    -0.00939   -0.00044    0.00755
 60 H     0.01343   -0.00255   -0.00059
 61 H     0.00233    0.00198   -0.03228
 62 H    -0.04064   -0.06124    0.01059
 63 H    -0.01106   -0.00371   -0.01226
 64 H    -0.00167   -0.01543    0.00684
 65 H    -0.00264    0.01547    0.00288
 66 O     0.57211    0.03908   -0.12235
 67 O    -0.05504    0.08878    0.05144
 68 O     0.08388   -0.01188    0.01652
 69 O    -0.05869   -0.04066    0.20569
 70 O     0.05663   -0.01286    0.04098
 71 O    -0.03492   -0.06783    0.04050
 72 O    -0.08343   -0.18869    0.08283
 73 O    -0.00864   -0.00396   -0.00867

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141486    1.479674   14.205752    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442015    3.690654   14.178967    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739153    1.478854   14.201442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010957    3.694735   14.183505    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283770    4.420455   16.340692    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008839    2.206186   16.341928    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700835    4.439531   16.258661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433751    2.199508   16.283632    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729201    5.928904   14.191482    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013796    8.148373   14.188387    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293922    5.906774   14.206193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578448    8.151048   14.180193    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579088    6.651222   16.268706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288273    8.853706   16.292909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004709    6.652728   16.302829    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297357    1.466063   14.195699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579156    3.694362   14.185830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162482    4.441756   16.244881    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574897    2.203426   16.353187    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157826    5.926794   14.180219    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441391    8.146018   14.178193    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718647    8.880077   16.264759    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433218    6.663099   16.293325    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145843    8.875493   16.259623    ( 0.0000,  0.0000,  0.0000)
  48 H      0.413184    1.728310   19.805562    ( 0.0000,  0.0000,  0.0000)
  49 H      6.424612    2.912817   17.395764    ( 0.0000,  0.0000,  0.0000)
  50 H      6.693642    2.463411   20.027741    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005386    4.625933   19.670518    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176313    4.583159   18.587263    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766613    3.827471   19.693868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366747    4.751931   18.542492    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741967    1.532378   20.232051    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687876    3.115813   20.250951    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366002    6.038912   19.676250    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362256    6.940885   18.571878    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116834    6.789618   20.136940    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030764    8.955039   19.646446    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213900    8.949547   18.576567    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824253    8.303753   19.708429    ( 0.0000,  0.0000,  0.0000)
  63 H      1.319482    9.253952   18.565424    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651516    5.915198   20.094624    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642922    7.635758   20.094595    ( 0.0000,  0.0000,  0.0000)
  66 O      7.606972    2.562773   19.626540    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026961    4.625977   19.577668    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372744    0.233742   19.562051    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183588    2.335225   20.622054    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507966    6.898030   19.568867    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051801    8.915208   19.566847    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330440    4.709758   19.545329    ( 0.0000,  0.0000,  0.0000)
  73 O      5.121803    6.775746   20.481154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:24  -3.43   +inf  -270.422495    4             
iter:   2  22:08:28  -3.57  -2.73  -270.375921    3             
iter:   3  22:09:31  -4.25  -2.85  -270.330678    3             
iter:   4  22:10:34  -4.39  -3.25  -270.321368    3             
iter:   5  22:11:37  -4.63  -3.51  -270.318497    3             
iter:   6  22:12:41  -5.20  -3.51  -270.317261    3             
iter:   7  22:13:44  -5.02  -3.89  -270.318135    2             
iter:   8  22:14:47  -6.03  -3.82  -270.317737    2             
iter:   9  22:15:50  -5.43  -3.80  -270.316941    2             
iter:  10  22:16:53  -6.77  -4.16  -270.316871    2             
iter:  11  22:17:57  -6.43  -4.26  -270.316786    2             
iter:  12  22:19:00  -7.46  -4.43  -270.316798    2             

Converged after 12 iterations.

Dipole moment: (43.054631, -10.610064, 0.078319) |e|*Ang

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

Kinetic:       -609.069206
Potential:     +455.973720
External:        +0.000000
XC:            -127.947693
Entropy (-ST):   -0.519070
Local:          +10.985915
--------------------------
Free energy:   -270.576333
Extrapolated:  -270.316798

Fermi level: -2.26121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52300    0.23300
  0   296     -2.48519    0.22594
  0   297     -2.34758    0.17586
  0   298     -2.02590    0.02171

  1   295     -2.58698    0.24074
  1   296     -2.54142    0.23570
  1   297     -2.43701    0.21324
  1   298     -2.36040    0.18237



Forces in eV/Ang:
  0 Cu    0.00209   -0.00389    0.03772
  1 Cu   -0.00711   -0.00208    0.04811
  2 Cu   -0.00016   -0.00594    0.03970
  3 Cu    0.00301    0.00039    0.02974
  4 Cu   -0.01063   -0.01838   -0.08306
  5 Cu   -0.00902    0.02215    0.05310
  6 Cu   -0.00552   -0.02369   -0.04562
  7 Cu   -0.01241   -0.00646   -0.05998
  8 Cu   -0.01600    0.01149    0.02785
  9 Cu   -0.00606   -0.00142   -0.00325
 10 Cu    0.02827    0.01352    0.02972
 11 Cu    0.00827   -0.00335    0.02385
 12 Cu    0.02983   -0.11907    0.14338
 13 Cu    0.13618    0.05013    0.15274
 14 Cu    0.00166   -0.00147   -0.02112
 15 Cu    0.03665    0.00190   -0.01823
 16 Cu   -0.00008    0.00403    0.04866
 17 Cu    0.01179    0.00040    0.04012
 18 Cu    0.00492    0.00287    0.03464
 19 Cu   -0.00974    0.00065    0.03992
 20 Cu   -0.01424   -0.04191   -0.01870
 21 Cu   -0.00246    0.01036   -0.06568
 22 Cu   -0.01945    0.00543   -0.06960
 23 Cu    0.00133    0.00069   -0.00415
 24 Cu   -0.00039    0.00156   -0.00215
 25 Cu    0.00096   -0.02974    0.03267
 26 Cu   -0.00198    0.00380   -0.00508
 27 Cu   -0.00850   -0.01355   -0.01599
 28 Cu    0.00004   -0.01365   -0.02065
 29 Cu    0.01370   -0.02777   -0.00969
 30 Cu    0.00025   -0.00035    0.04951
 31 Cu    0.00532   -0.00098    0.04738
 32 Cu    0.00632    0.00796   -0.07215
 33 Cu   -0.00357   -0.02266   -0.07752
 34 Cu   -0.00235    0.00477    0.00218
 35 Cu   -0.00194    0.00126   -0.00370
 36 Cu    0.01554    0.00981   -0.02642
 37 Cu    0.03360   -0.01390    0.03907
 38 Cu   -0.00228    0.00531    0.04111
 39 Cu   -0.00064    0.00652    0.05405
 40 Cu   -0.00986   -0.00247   -0.07940
 41 Cu    0.00617   -0.00923   -0.06445
 42 Cu    0.00762    0.00436   -0.03844
 43 Cu   -0.00349    0.00048   -0.00120
 44 Cu    0.00355    0.00039   -0.00877
 45 Cu    0.01090    0.01527   -0.01782
 46 Cu    0.00119    0.00253   -0.00906
 47 Cu    0.00030    0.00605   -0.02411
 48 H    -0.13148   -0.01056    0.06458
 49 H    -0.31538    0.12892   -0.57970
 50 H    -0.60919   -0.11860    0.37844
 51 H     0.02540    0.00140   -0.00344
 52 H     0.00911   -0.00085   -0.06078
 53 H    -0.05624    0.04408   -0.01986
 54 H    -0.00496   -0.01745   -0.04241
 55 H    -0.05749   -0.01586    0.00365
 56 H    -0.05237    0.01735   -0.00304
 57 H    -0.03290    0.04584   -0.00041
 58 H    -0.00129    0.00520   -0.03728
 59 H     0.00214    0.00117    0.00099
 60 H    -0.00468   -0.00912   -0.00330
 61 H     0.00313   -0.00136   -0.05109
 62 H    -0.03190   -0.06225    0.00373
 63 H    -0.00884   -0.00797   -0.02776
 64 H    -0.00431   -0.01678   -0.00058
 65 H    -0.00712    0.02075   -0.00592
 66 O     1.09304    0.26324   -0.46310
 67 O    -0.04006    0.09117    0.06665
 68 O     0.06169    0.01462    0.03611
 69 O    -0.02786   -0.03450    0.26167
 70 O     0.06331   -0.02487    0.04629
 71 O    -0.00786   -0.06796    0.05975
 72 O    -0.08423   -0.17656    0.07164
 73 O    -0.02486   -0.00720    0.01061

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141112    1.479695   14.206812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441558    3.690410   14.179372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739945    1.478866   14.202402    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011414    3.694235   14.185023    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285255    4.411284   16.348688    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017501    2.209397   16.349814    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701067    4.438860   16.258664    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435170    2.199076   16.283486    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729147    5.928654   14.191640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013730    8.148151   14.188726    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293997    5.905667   14.207264    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578333    8.150966   14.180498    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578971    6.650753   16.268746    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288187    8.852962   16.292977    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004997    6.651553   16.303136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297198    1.465963   14.195933    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579118    3.694176   14.185813    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162915    4.441552   16.244697    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573124    2.204293   16.356369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157719    5.926389   14.180681    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441583    8.145650   14.178320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718718    8.879725   16.264845    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433211    6.662466   16.293614    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146114    8.874919   16.259241    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403369    1.733292   19.804283    ( 0.0000,  0.0000,  0.0000)
  49 H      6.430632    2.912338   17.390193    ( 0.0000,  0.0000,  0.0000)
  50 H      6.693788    2.459735   20.027495    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006452    4.624773   19.670086    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176606    4.580833   18.585940    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763909    3.830052   19.693180    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367010    4.754260   18.541919    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741368    1.533719   20.229740    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687357    3.113102   20.248490    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364916    6.042513   19.676013    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362225    6.943755   18.571005    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117074    6.790236   20.135762    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030737    8.956186   19.646525    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213141    8.949067   18.575666    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822887    8.305454   19.708237    ( 0.0000,  0.0000,  0.0000)
  63 H      1.320392    9.255721   18.564811    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652512    5.914250   20.094167    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642632    7.635408   20.094265    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612759    2.566391   19.625728    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026304    4.626694   19.577425    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375466    0.234337   19.561572    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179998    2.333782   20.626037    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508840    6.900929   19.568925    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051021    8.912854   19.566730    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328570    4.706876   19.546273    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122365    6.775214   20.479636    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:46  -3.65   +inf  -270.364736    4             
iter:   2  22:27:49  -4.07  -2.95  -270.347471    3             
iter:   3  22:28:53  -4.71  -3.06  -270.334280    3             
iter:   4  22:29:56  -4.77  -3.36  -270.330743    3             
iter:   5  22:31:00  -4.91  -3.61  -270.329675    3             
iter:   6  22:32:03  -5.55  -3.69  -270.329297    2             
iter:   7  22:33:06  -5.36  -3.97  -270.329718    3             
iter:   8  22:34:10  -6.38  -4.07  -270.329580    2             
iter:   9  22:35:13  -5.76  -4.05  -270.329234    2             
iter:  10  22:36:16  -7.01  -4.34  -270.329202    2             
iter:  11  22:37:20  -6.85  -4.47  -270.329155    2             
iter:  12  22:38:23  -7.72  -4.64  -270.329165    2             

Converged after 12 iterations.

Dipole moment: (42.805613, -10.350718, 0.073123) |e|*Ang

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

Kinetic:       -608.765147
Potential:     +455.751225
External:        +0.000000
XC:            -128.013740
Entropy (-ST):   -0.519308
Local:          +10.958150
--------------------------
Free energy:   -270.588820
Extrapolated:  -270.329165

Fermi level: -2.26568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52789    0.23307
  0   296     -2.48942    0.22589
  0   297     -2.35164    0.17564
  0   298     -2.03085    0.02180

  1   295     -2.59164    0.24075
  1   296     -2.54611    0.23573
  1   297     -2.44133    0.21319
  1   298     -2.36466    0.18226



Forces in eV/Ang:
  0 Cu    0.00238   -0.00361    0.03730
  1 Cu   -0.00725   -0.00192    0.04775
  2 Cu   -0.00027   -0.00564    0.03925
  3 Cu    0.00309    0.00067    0.02941
  4 Cu   -0.01015   -0.01813   -0.07893
  5 Cu   -0.00889    0.02310    0.05652
  6 Cu   -0.00671   -0.02354   -0.04387
  7 Cu   -0.01318   -0.00661   -0.05843
  8 Cu   -0.01392    0.01117    0.02740
  9 Cu   -0.00185   -0.00183   -0.00612
 10 Cu    0.03086    0.01619    0.03664
 11 Cu    0.00658   -0.00241    0.02370
 12 Cu    0.02766   -0.03122    0.10191
 13 Cu    0.06430    0.00869    0.11818
 14 Cu    0.00629   -0.00183   -0.01700
 15 Cu    0.04138    0.00220   -0.01489
 16 Cu   -0.00017    0.00378    0.04823
 17 Cu    0.01175    0.00026    0.03966
 18 Cu    0.00502    0.00242    0.03420
 19 Cu   -0.00981    0.00061    0.03959
 20 Cu   -0.01443   -0.04300   -0.01627
 21 Cu   -0.00230    0.00933   -0.06236
 22 Cu   -0.01970    0.00586   -0.06848
 23 Cu    0.00207    0.00014   -0.00386
 24 Cu    0.00009   -0.00112   -0.00249
 25 Cu   -0.00022   -0.03279    0.03936
 26 Cu   -0.00159    0.00122   -0.00626
 27 Cu   -0.01219   -0.02335   -0.01482
 28 Cu    0.00065   -0.01316   -0.01954
 29 Cu    0.01792   -0.03630   -0.01169
 30 Cu    0.00004   -0.00013    0.04904
 31 Cu    0.00538   -0.00080    0.04669
 32 Cu    0.00715    0.00808   -0.07035
 33 Cu   -0.00288   -0.02361   -0.07688
 34 Cu   -0.00228    0.00444    0.00610
 35 Cu   -0.00302    0.00132    0.00122
 36 Cu    0.01539    0.00873   -0.02047
 37 Cu    0.10631   -0.05630   -0.00038
 38 Cu   -0.00226    0.00483    0.04066
 39 Cu   -0.00050    0.00643    0.05345
 40 Cu   -0.00968   -0.00271   -0.07762
 41 Cu    0.00615   -0.00942   -0.06375
 42 Cu    0.00754    0.00409   -0.03758
 43 Cu   -0.00299    0.00311   -0.00350
 44 Cu    0.00307    0.00221   -0.00791
 45 Cu    0.01825    0.02222   -0.01684
 46 Cu    0.00264    0.00379   -0.01016
 47 Cu   -0.00143    0.00926   -0.02071
 48 H     0.12215   -0.30186    0.11330
 49 H    -0.33731    0.13508   -0.50298
 50 H    -0.43149   -0.03708    0.27904
 51 H    -0.02463    0.00069    0.00429
 52 H    -0.00062    0.00559   -0.01243
 53 H    -0.07861   -0.03496   -0.01083
 54 H    -0.01468   -0.03431    0.03443
 55 H    -0.07109   -0.07383   -0.00101
 56 H    -0.04535    0.04318    0.00733
 57 H    -0.00769    0.01102    0.00807
 58 H     0.00633    0.00428   -0.00230
 59 H     0.00400    0.00120    0.00333
 60 H    -0.03522   -0.01669    0.00044
 61 H    -0.00189   -0.00658   -0.01740
 62 H     0.00765   -0.02430   -0.00531
 63 H    -0.00712   -0.00865   -0.00541
 64 H    -0.00947   -0.01577   -0.00461
 65 H    -0.01235    0.02095   -0.01020
 66 O     0.54765    0.44330   -0.37018
 67 O     0.02821    0.07059    0.00656
 68 O     0.01164   -0.02721    0.02404
 69 O     0.02254   -0.00036    0.21855
 70 O     0.02923    0.00843   -0.00272
 71 O     0.03921   -0.04820    0.01867
 72 O    -0.00467   -0.02551   -0.02346
 73 O    -0.02123   -0.00373    0.02296

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141085    1.479704   14.206884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441546    3.690392   14.179378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740015    1.478887   14.202500    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011440    3.694209   14.185118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285350    4.411124   16.349004    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017687    2.209390   16.350130    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701101    4.438816   16.258657    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435284    2.199054   16.283477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729150    5.928637   14.191644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013730    8.148131   14.188739    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293998    5.905574   14.207369    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578327    8.150955   14.180504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578939    6.650675   16.268736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288186    8.852920   16.292967    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005045    6.651434   16.303134    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297190    1.465960   14.195962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579109    3.694166   14.185827    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162942    4.441536   16.244687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573317    2.204174   16.356421    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157711    5.926376   14.180693    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441592    8.145637   14.178318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718760    8.879752   16.264832    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433216    6.662435   16.293615    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146115    8.874915   16.259213    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403490    1.732616   19.804410    ( 0.0000,  0.0000,  0.0000)
  49 H      6.430814    2.912376   17.389890    ( 0.0000,  0.0000,  0.0000)
  50 H      6.692440    2.459544   20.028133    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006422    4.624708   19.670070    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176610    4.580722   18.585863    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763711    3.830139   19.693139    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366992    4.754328   18.541990    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741172    1.533496   20.229559    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687213    3.113172   20.248329    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364872    6.042699   19.676013    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362233    6.943920   18.570967    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117123    6.790275   20.135686    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030648    8.956212   19.646529    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213099    8.949023   18.575588    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822875    8.305564   19.708200    ( 0.0000,  0.0000,  0.0000)
  63 H      1.320442    9.255803   18.564758    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652551    5.914187   20.094115    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642592    7.635415   20.094213    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613793    2.567505   19.624880    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026390    4.626739   19.577399    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375504    0.234405   19.561598    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179984    2.333741   20.626443    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508883    6.901098   19.568894    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051107    8.912726   19.566747    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328559    4.706934   19.546205    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122344    6.775179   20.479635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:55  -5.33   +inf  -270.333097    3             
iter:   2  22:47:58  -5.40  -3.68  -270.332824    3             
iter:   3  22:49:01  -6.27  -3.74  -270.331923    2             
iter:   4  22:50:04  -5.92  -4.35  -270.331787    3             
iter:   5  22:51:07  -6.67  -4.37  -270.331794    2             
iter:   6  22:52:10  -6.87  -4.52  -270.331770    2             
iter:   7  22:53:14  -6.76  -4.79  -270.331772    2             
iter:   8  22:54:17  -7.63  -4.78  -270.331752    2             

Converged after 8 iterations.

Dipole moment: (42.751844, -10.339826, 0.073993) |e|*Ang

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

Kinetic:       -609.094770
Potential:     +456.025015
External:        +0.000000
XC:            -127.946185
Entropy (-ST):   -0.519324
Local:          +10.943850
--------------------------
Free energy:   -270.591413
Extrapolated:  -270.331752

Fermi level: -2.26566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52793    0.23308
  0   296     -2.48954    0.22592
  0   297     -2.35167    0.17567
  0   298     -2.03072    0.02178

  1   295     -2.59165    0.24076
  1   296     -2.54608    0.23573
  1   297     -2.44120    0.21316
  1   298     -2.36456    0.18222



Forces in eV/Ang:
  0 Cu    0.00256   -0.00339    0.03616
  1 Cu   -0.00725   -0.00212    0.04616
  2 Cu   -0.00037   -0.00541    0.03806
  3 Cu    0.00319    0.00072    0.02794
  4 Cu   -0.01013   -0.01814   -0.08015
  5 Cu   -0.00868    0.02273    0.05532
  6 Cu   -0.00664   -0.02377   -0.04564
  7 Cu   -0.01301   -0.00692   -0.05931
  8 Cu   -0.01338    0.01052    0.02585
  9 Cu   -0.00246   -0.00014   -0.00638
 10 Cu    0.03000    0.01510    0.03423
 11 Cu    0.00670   -0.00253    0.02392
 12 Cu    0.02824   -0.03589    0.10263
 13 Cu    0.06933    0.01137    0.11785
 14 Cu    0.00630   -0.00004   -0.01986
 15 Cu    0.04172    0.00202   -0.01912
 16 Cu   -0.00024    0.00366    0.04662
 17 Cu    0.01154    0.00023    0.03840
 18 Cu    0.00501    0.00234    0.03278
 19 Cu   -0.00971    0.00057    0.03848
 20 Cu   -0.01467   -0.04253   -0.01725
 21 Cu   -0.00262    0.00952   -0.06340
 22 Cu   -0.01938    0.00573   -0.06942
 23 Cu    0.00034    0.00080   -0.00381
 24 Cu   -0.00001   -0.00199   -0.00326
 25 Cu   -0.00021   -0.03132    0.03734
 26 Cu   -0.00158    0.00091   -0.00637
 27 Cu   -0.01002   -0.02185   -0.01678
 28 Cu    0.00108   -0.01456   -0.02226
 29 Cu    0.01606   -0.03533   -0.01322
 30 Cu   -0.00004    0.00000    0.04778
 31 Cu    0.00528   -0.00095    0.04514
 32 Cu    0.00681    0.00796   -0.07126
 33 Cu   -0.00299   -0.02343   -0.07790
 34 Cu   -0.00131    0.00432    0.00624
 35 Cu   -0.00240    0.00046    0.00162
 36 Cu    0.01563    0.01076   -0.02408
 37 Cu    0.09929   -0.05197    0.00411
 38 Cu   -0.00219    0.00477    0.03924
 39 Cu   -0.00041    0.00626    0.05239
 40 Cu   -0.00940   -0.00263   -0.07855
 41 Cu    0.00612   -0.00927   -0.06451
 42 Cu    0.00753    0.00425   -0.03849
 43 Cu   -0.00130    0.00332   -0.00326
 44 Cu    0.00317    0.00165   -0.00775
 45 Cu    0.01717    0.01868   -0.01910
 46 Cu    0.00253    0.00362   -0.01161
 47 Cu   -0.00012    0.00558   -0.02466
 48 H     0.10903   -0.25838    0.10190
 49 H    -0.33748    0.13475   -0.50114
 50 H    -0.35049   -0.02079    0.24105
 51 H    -0.02257    0.00090    0.00551
 52 H    -0.00067    0.00665   -0.01088
 53 H    -0.07553   -0.03877   -0.00991
 54 H    -0.01555   -0.03614    0.03114
 55 H    -0.06220   -0.06327    0.00735
 56 H    -0.03795    0.03712    0.01354
 57 H    -0.00599    0.00749    0.00919
 58 H     0.00645    0.00265   -0.00167
 59 H     0.00220    0.00082    0.00517
 60 H    -0.03031   -0.01731    0.00156
 61 H    -0.00121   -0.00651   -0.01512
 62 H     0.00718   -0.02659   -0.00352
 63 H    -0.00803   -0.00786   -0.00232
 64 H    -0.00987   -0.01461   -0.00362
 65 H    -0.01206    0.01992   -0.00922
 66 O     0.49621    0.35528   -0.31251
 67 O     0.02044    0.06597    0.01120
 68 O     0.01349   -0.02146    0.02450
 69 O     0.01120   -0.00686    0.19726
 70 O     0.03253    0.00977    0.00124
 71 O     0.03037   -0.04731    0.02033
 72 O    -0.00683   -0.02208   -0.01313
 73 O    -0.01951   -0.00283    0.01886

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.141033    1.479720   14.207027    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441521    3.690360   14.179390    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740156    1.478925   14.202689    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011492    3.694158   14.185311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285544    4.410791   16.349645    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018077    2.209383   16.350765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701171    4.438734   16.258634    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435515    2.199009   16.283445    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729151    5.928604   14.191651    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013729    8.148087   14.188764    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294000    5.905391   14.207577    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578314    8.150933   14.180515    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578880    6.650522   16.268708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288187    8.852832   16.292939    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005137    6.651197   16.303126    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297177    1.465954   14.196021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579093    3.694143   14.185854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162997    4.441511   16.244656    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.573689    2.203945   16.356536    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157698    5.926351   14.180716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441611    8.145610   14.178315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718842    8.879797   16.264799    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433227    6.662372   16.293611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146120    8.874896   16.259144    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403701    1.731369   19.804636    ( 0.0000,  0.0000,  0.0000)
  49 H      6.431160    2.912457   17.389260    ( 0.0000,  0.0000,  0.0000)
  50 H      6.689942    2.459205   20.029322    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006365    4.624579   19.670040    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176617    4.580504   18.585714    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763319    3.830301   19.693057    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366952    4.754457   18.542125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740800    1.533077   20.229223    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686942    3.113296   20.248027    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364791    6.043063   19.676016    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362248    6.944246   18.570894    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117217    6.790351   20.135540    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030481    8.956261   19.646539    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213015    8.948933   18.575437    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822851    8.305776   19.708130    ( 0.0000,  0.0000,  0.0000)
  63 H      1.320540    9.255969   18.564660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652626    5.914062   20.094013    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642512    7.635428   20.094111    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615757    2.569513   19.623323    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026542    4.626820   19.577362    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375585    0.234555   19.561654    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179927    2.333641   20.627208    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508980    6.901439   19.568842    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051256    8.912469   19.566786    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328530    4.707057   19.546097    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122307    6.775113   20.479624    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:08  -4.89   +inf  -270.337276    3             
iter:   2  22:59:12  -6.02  -3.77  -270.336307    3             
iter:   3  23:00:15  -5.56  -4.02  -270.335802    3             
iter:   4  23:01:18  -5.87  -4.10  -270.335708    3             
iter:   5  23:02:21  -6.38  -4.41  -270.335716    3             
iter:   6  23:03:25  -6.21  -4.24  -270.335600    3             
iter:   7  23:04:28  -6.51  -4.46  -270.335603    3             
iter:   8  23:05:31  -7.49  -4.52  -270.335577    2             

Converged after 8 iterations.

Dipole moment: (42.646397, -10.316345, 0.076187) |e|*Ang

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

Kinetic:       -609.274937
Potential:     +456.133390
External:        +0.000000
XC:            -127.865063
Entropy (-ST):   -0.519409
Local:          +10.930738
--------------------------
Free energy:   -270.595282
Extrapolated:  -270.335577

Fermi level: -2.26417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52650    0.23309
  0   296     -2.48787    0.22588
  0   297     -2.35012    0.17564
  0   298     -2.02929    0.02179

  1   295     -2.59018    0.24076
  1   296     -2.54453    0.23572
  1   297     -2.43967    0.21314
  1   298     -2.36310    0.18223



Forces in eV/Ang:
  0 Cu    0.00197   -0.00365    0.03382
  1 Cu   -0.00691   -0.00190    0.04512
  2 Cu   -0.00030   -0.00586    0.03596
  3 Cu    0.00293    0.00007    0.02688
  4 Cu   -0.00968   -0.01834   -0.07734
  5 Cu   -0.00911    0.02495    0.05716
  6 Cu   -0.00685   -0.02301   -0.04329
  7 Cu   -0.01288   -0.00519   -0.05840
  8 Cu   -0.01002    0.01192    0.02562
  9 Cu   -0.00126   -0.00288   -0.00570
 10 Cu    0.02784    0.01750    0.03520
 11 Cu    0.00446   -0.00193    0.02070
 12 Cu    0.02662   -0.03051    0.09597
 13 Cu    0.06235    0.00991    0.11256
 14 Cu    0.00339    0.00060   -0.02393
 15 Cu    0.04428    0.00122   -0.02246
 16 Cu   -0.00000    0.00400    0.04561
 17 Cu    0.01181    0.00041    0.03663
 18 Cu    0.00495    0.00266    0.03112
 19 Cu   -0.00952    0.00058    0.03627
 20 Cu   -0.01389   -0.04390   -0.01633
 21 Cu   -0.00094    0.00797   -0.06172
 22 Cu   -0.02085    0.00490   -0.06805
 23 Cu    0.00285   -0.00150   -0.00255
 24 Cu    0.00172   -0.00258   -0.00155
 25 Cu   -0.00010   -0.03111    0.03771
 26 Cu   -0.00287   -0.00051   -0.00526
 27 Cu   -0.01102   -0.02016   -0.02004
 28 Cu    0.00037   -0.02010   -0.02431
 29 Cu    0.01728   -0.03355   -0.01527
 30 Cu    0.00045   -0.00030    0.04572
 31 Cu    0.00521   -0.00092    0.04400
 32 Cu    0.00716    0.00912   -0.07088
 33 Cu   -0.00320   -0.02390   -0.07606
 34 Cu   -0.00226    0.00372    0.00255
 35 Cu   -0.00127    0.00191   -0.00181
 36 Cu    0.02010    0.01258   -0.02857
 37 Cu    0.10213   -0.05267    0.00129
 38 Cu   -0.00235    0.00517    0.03756
 39 Cu   -0.00085    0.00647    0.04987
 40 Cu   -0.01114   -0.00257   -0.07986
 41 Cu    0.00708   -0.00938   -0.06599
 42 Cu    0.00732    0.00254   -0.03857
 43 Cu   -0.00401    0.00192   -0.00230
 44 Cu    0.00284    0.00483   -0.00522
 45 Cu    0.01612    0.01830   -0.02039
 46 Cu    0.00259    0.00474   -0.01239
 47 Cu    0.00214    0.00345   -0.02613
 48 H     0.07908   -0.18065    0.08101
 49 H    -0.33883    0.13465   -0.49485
 50 H    -0.20151    0.00948    0.17048
 51 H    -0.01987    0.00156    0.00560
 52 H    -0.00075    0.00709   -0.00847
 53 H    -0.07584   -0.04607   -0.00883
 54 H    -0.01506   -0.03534    0.02440
 55 H    -0.04716   -0.04415    0.01949
 56 H    -0.02434    0.02391    0.02259
 57 H    -0.00245    0.00382    0.00951
 58 H     0.00674    0.00293   -0.00165
 59 H    -0.00134    0.00086    0.00686
 60 H    -0.02148   -0.01809    0.00198
 61 H    -0.00112   -0.00733   -0.01197
 62 H     0.00637   -0.02870   -0.00253
 63 H    -0.00749   -0.00716    0.00142
 64 H    -0.00974   -0.01361   -0.00321
 65 H    -0.01103    0.01713   -0.00808
 66 O     0.37617    0.25184   -0.21854
 67 O     0.01631    0.06020    0.01218
 68 O     0.01204   -0.01835    0.02296
 69 O     0.00403   -0.01221    0.16717
 70 O     0.02967    0.01277    0.00338
 71 O     0.02138   -0.04196    0.01949
 72 O     0.00108   -0.00828   -0.00420
 73 O    -0.01559   -0.00117    0.01738

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140963    1.479750   14.207245    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441487    3.690305   14.179407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740366    1.478992   14.202982    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011565    3.694081   14.185597    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285840    4.410289   16.350614    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018661    2.209372   16.351730    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701269    4.438614   16.258578    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435881    2.198938   16.283378    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729160    5.928548   14.191665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013735    8.148018   14.188806    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294003    5.905110   14.207896    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578291    8.150894   14.180533    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578789    6.650294   16.268650    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288187    8.852675   16.292882    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005281    6.650838   16.303102    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297155    1.465944   14.196100    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579072    3.694111   14.185886    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163098    4.441483   16.244586    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574268    2.203593   16.356711    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157672    5.926309   14.180755    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441639    8.145578   14.178318    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718965    8.879862   16.264739    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433243    6.662280   16.293599    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146137    8.874856   16.259026    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403920    1.729746   19.804912    ( 0.0000,  0.0000,  0.0000)
  49 H      6.431635    2.912602   17.388246    ( 0.0000,  0.0000,  0.0000)
  50 H      6.686672    2.458802   20.030893    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006286    4.624385   19.669998    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176626    4.580176   18.585496    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762714    3.830514   19.692937    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366890    4.754648   18.542309    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740287    1.532506   20.228763    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686578    3.113441   20.247608    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364679    6.043600   19.676025    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362273    6.944741   18.570782    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117346    6.790467   20.135328    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030258    8.956330   19.646557    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212889    8.948793   18.575218    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822812    8.306084   19.708030    ( 0.0000,  0.0000,  0.0000)
  63 H      1.320688    9.256223   18.564527    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652739    5.913876   20.093860    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642393    7.635441   20.093961    ( 0.0000,  0.0000,  0.0000)
  66 O      7.618380    2.572168   19.621287    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026752    4.626930   19.577317    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375708    0.234799   19.561739    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179801    2.333462   20.628278    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509128    6.901971   19.568776    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051447    8.912088   19.566849    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328507    4.707288   19.545974    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122261    6.775018   20.479599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:11:58  -4.53   +inf  -270.342880    3             
iter:   2  23:13:02  -5.65  -3.65  -270.340643    3             
iter:   3  23:14:05  -5.45  -3.88  -270.339928    3             
iter:   4  23:15:08  -5.24  -3.76  -270.339185    3             
iter:   5  23:16:11  -5.85  -3.99  -270.339011    2             
iter:   6  23:17:14  -5.85  -4.24  -270.338881    3             
iter:   7  23:18:18  -5.97  -4.35  -270.338996    2             
iter:   8  23:19:21  -7.26  -4.47  -270.338949    2             
iter:   9  23:20:24  -6.31  -4.55  -270.338804    2             
iter:  10  23:21:27  -6.84  -4.57  -270.338809    2             
iter:  11  23:22:31  -7.63  -4.83  -270.338808    2             

Converged after 11 iterations.

Dipole moment: (42.499043, -10.278364, 0.075487) |e|*Ang

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

Kinetic:       -610.003416
Potential:     +456.699715
External:        +0.000000
XC:            -127.713012
Entropy (-ST):   -0.519353
Local:          +10.937581
--------------------------
Free energy:   -270.598485
Extrapolated:  -270.338808

Fermi level: -2.26403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52625    0.23307
  0   296     -2.48776    0.22589
  0   297     -2.34989    0.17560
  0   298     -2.02931    0.02182

  1   295     -2.59009    0.24076
  1   296     -2.54437    0.23572
  1   297     -2.43967    0.21319
  1   298     -2.36300    0.18226



Forces in eV/Ang:
  0 Cu    0.00224   -0.00360    0.03680
  1 Cu   -0.00712   -0.00195    0.04757
  2 Cu   -0.00028   -0.00574    0.03885
  3 Cu    0.00309    0.00041    0.02919
  4 Cu   -0.00965   -0.01825   -0.07696
  5 Cu   -0.00872    0.02411    0.05783
  6 Cu   -0.00697   -0.02329   -0.04297
  7 Cu   -0.01306   -0.00609   -0.05747
  8 Cu   -0.01045    0.01069    0.02466
  9 Cu   -0.00131   -0.00172   -0.00530
 10 Cu    0.02834    0.01599    0.03410
 11 Cu    0.00566   -0.00255    0.02245
 12 Cu    0.02677   -0.02768    0.09573
 13 Cu    0.06138    0.00847    0.11236
 14 Cu    0.00563   -0.00041   -0.01704
 15 Cu    0.04308    0.00177   -0.01633
 16 Cu   -0.00016    0.00394    0.04805
 17 Cu    0.01170    0.00033    0.03932
 18 Cu    0.00500    0.00259    0.03383
 19 Cu   -0.00965    0.00057    0.03920
 20 Cu   -0.01434   -0.04373   -0.01555
 21 Cu   -0.00151    0.00857   -0.06096
 22 Cu   -0.02040    0.00541   -0.06755
 23 Cu    0.00173   -0.00067   -0.00275
 24 Cu    0.00120   -0.00239   -0.00190
 25 Cu   -0.00032   -0.03040    0.03637
 26 Cu   -0.00237    0.00009   -0.00514
 27 Cu   -0.00974   -0.02009   -0.01334
 28 Cu    0.00101   -0.01731   -0.01984
 29 Cu    0.01599   -0.03311   -0.01003
 30 Cu    0.00018   -0.00026    0.04854
 31 Cu    0.00526   -0.00089    0.04645
 32 Cu    0.00706    0.00858   -0.06970
 33 Cu   -0.00311   -0.02381   -0.07586
 34 Cu   -0.00150    0.00410    0.00610
 35 Cu   -0.00201    0.00060    0.00169
 36 Cu    0.01776    0.01042   -0.02213
 37 Cu    0.10301   -0.05328    0.00228
 38 Cu   -0.00225    0.00507    0.04020
 39 Cu   -0.00062    0.00639    0.05287
 40 Cu   -0.01027   -0.00270   -0.07840
 41 Cu    0.00665   -0.00945   -0.06460
 42 Cu    0.00741    0.00339   -0.03788
 43 Cu   -0.00260    0.00264   -0.00259
 44 Cu    0.00302    0.00409   -0.00575
 45 Cu    0.01694    0.01758   -0.01453
 46 Cu    0.00299    0.00517   -0.00838
 47 Cu    0.00183    0.00329   -0.02049
 48 H     0.04260   -0.07853    0.05332
 49 H    -0.33990    0.13436   -0.48919
 50 H    -0.01057    0.05137    0.07738
 51 H    -0.01611    0.00296    0.00498
 52 H    -0.00079    0.00816   -0.00330
 53 H    -0.07519   -0.05672   -0.00747
 54 H    -0.01446   -0.03422    0.01599
 55 H    -0.02677   -0.01802    0.03579
 56 H    -0.00539    0.00508    0.03529
 57 H     0.00277   -0.00190    0.00869
 58 H     0.00752    0.00219    0.00084
 59 H    -0.00660    0.00076    0.00892
 60 H    -0.00977   -0.01947    0.00205
 61 H    -0.00106   -0.00813   -0.00520
 62 H     0.00669   -0.03113   -0.00218
 63 H    -0.00701   -0.00677    0.00834
 64 H    -0.00962   -0.01189   -0.00317
 65 H    -0.00958    0.01295   -0.00690
 66 O     0.18647    0.09047   -0.08473
 67 O     0.00960    0.05455    0.00346
 68 O     0.01211   -0.01851    0.01057
 69 O    -0.02416   -0.01936    0.12200
 70 O     0.02322    0.01667   -0.00340
 71 O     0.00720   -0.03530    0.00783
 72 O     0.00666    0.00143    0.00069
 73 O    -0.01081    0.00146    0.01185

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140868    1.479794   14.207551    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441440    3.690228   14.179433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740661    1.479088   14.203392    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011668    3.693973   14.186001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286255    4.409604   16.351973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019471    2.209351   16.353085    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701409    4.438447   16.258509    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436401    2.198841   16.283291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729171    5.928470   14.191686    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013744    8.147920   14.188864    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294006    5.904717   14.208342    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578257    8.150840   14.180561    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578664    6.649978   16.268582    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288188    8.852450   16.292808    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005480    6.650338   16.303080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297127    1.465932   14.196217    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579044    3.694065   14.185936    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163246    4.441445   16.244493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575104    2.203089   16.356957    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157636    5.926251   14.180809    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441679    8.145539   14.178323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719139    8.879949   16.264668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433267    6.662158   16.293593    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146166    8.874794   16.258869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.404015    1.728066   19.805148    ( 0.0000,  0.0000,  0.0000)
  49 H      6.432203    2.912838   17.386731    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683220    2.458489   20.032572    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006194    4.624124   19.669939    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176639    4.579730   18.585217    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761856    3.830737   19.692777    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366801    4.754908   18.542520    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739682    1.531856   20.228232    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686178    3.113538   20.247110    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364554    6.044313   19.676039    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362313    6.945425   18.570638    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117494    6.790627   20.135049    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030014    8.956412   19.646585    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212715    8.948591   18.574947    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822759    8.306488   19.707894    ( 0.0000,  0.0000,  0.0000)
  63 H      1.320894    9.256578   18.564381    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652893    5.913622   20.093649    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642231    7.635439   20.093757    ( 0.0000,  0.0000,  0.0000)
  66 O      7.621086    2.574972   19.619188    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027005    4.627059   19.577229    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375880    0.235146   19.561811    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179484    2.333162   20.629549    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509313    6.902737   19.568666    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051633    8.911585   19.566894    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328510    4.707676   19.545851    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122223    6.774902   20.479540    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:50  -4.64   +inf  -270.344792    3             
iter:   2  23:26:53  -4.95  -3.41  -270.343502    3             
iter:   3  23:27:56  -5.66  -3.52  -270.341224    3             
iter:   4  23:28:59  -5.39  -3.91  -270.340569    3             
iter:   5  23:30:03  -5.83  -3.97  -270.340502    2             
iter:   6  23:31:06  -6.08  -4.07  -270.340325    3             
iter:   7  23:32:09  -6.22  -4.37  -270.340278    2             
iter:   8  23:33:12  -6.99  -4.27  -270.340234    2             
iter:   9  23:34:16  -6.35  -4.37  -270.340289    2             
iter:  10  23:35:19  -7.36  -4.67  -270.340249    2             
iter:  11  23:36:22  -7.51  -4.80  -270.340268    2             

Converged after 11 iterations.

Dipole moment: (42.338019, -10.225624, 0.075926) |e|*Ang

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

Kinetic:       -610.479359
Potential:     +457.037852
External:        +0.000000
XC:            -127.581859
Entropy (-ST):   -0.519368
Local:          +10.942782
--------------------------
Free energy:   -270.599952
Extrapolated:  -270.340268

Fermi level: -2.26366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52586    0.23307
  0   296     -2.48744    0.22590
  0   297     -2.34948    0.17557
  0   298     -2.02905    0.02184

  1   295     -2.58979    0.24077
  1   296     -2.54396    0.23571
  1   297     -2.43933    0.21320
  1   298     -2.36264    0.18226



Forces in eV/Ang:
  0 Cu    0.00239   -0.00345    0.03728
  1 Cu   -0.00719   -0.00193    0.04756
  2 Cu   -0.00030   -0.00551    0.03929
  3 Cu    0.00311    0.00070    0.02924
  4 Cu   -0.00960   -0.01818   -0.07638
  5 Cu   -0.00856    0.02396    0.05874
  6 Cu   -0.00703   -0.02340   -0.04262
  7 Cu   -0.01325   -0.00643   -0.05691
  8 Cu   -0.00996    0.01001    0.02208
  9 Cu   -0.00117   -0.00062   -0.00587
 10 Cu    0.02818    0.01533    0.03175
 11 Cu    0.00640   -0.00264    0.02275
 12 Cu    0.02644   -0.02309    0.09053
 13 Cu    0.05887    0.00707    0.10849
 14 Cu    0.00711   -0.00088   -0.01533
 15 Cu    0.04242    0.00260   -0.01431
 16 Cu   -0.00018    0.00369    0.04813
 17 Cu    0.01169    0.00021    0.03968
 18 Cu    0.00496    0.00238    0.03406
 19 Cu   -0.00972    0.00050    0.03966
 20 Cu   -0.01448   -0.04400   -0.01479
 21 Cu   -0.00173    0.00870   -0.06002
 22 Cu   -0.02013    0.00567   -0.06695
 23 Cu    0.00088   -0.00038   -0.00333
 24 Cu    0.00095   -0.00291   -0.00314
 25 Cu   -0.00038   -0.02989    0.03429
 26 Cu   -0.00187   -0.00022   -0.00611
 27 Cu   -0.00832   -0.02024   -0.01209
 28 Cu    0.00175   -0.01573   -0.01874
 29 Cu    0.01483   -0.03280   -0.00936
 30 Cu    0.00005   -0.00008    0.04886
 31 Cu    0.00531   -0.00078    0.04650
 32 Cu    0.00723    0.00847   -0.06896
 33 Cu   -0.00308   -0.02385   -0.07572
 34 Cu   -0.00077    0.00464    0.00768
 35 Cu   -0.00239    0.00006    0.00379
 36 Cu    0.01661    0.00903   -0.02119
 37 Cu    0.10416   -0.05363    0.00052
 38 Cu   -0.00218    0.00484    0.04047
 39 Cu   -0.00054    0.00625    0.05348
 40 Cu   -0.00976   -0.00287   -0.07757
 41 Cu    0.00630   -0.00961   -0.06399
 42 Cu    0.00733    0.00385   -0.03750
 43 Cu   -0.00161    0.00302   -0.00339
 44 Cu    0.00301    0.00346   -0.00684
 45 Cu    0.01748    0.01632   -0.01314
 46 Cu    0.00333    0.00523   -0.00880
 47 Cu    0.00195    0.00223   -0.01894
 48 H     0.00612    0.02683    0.02505
 49 H    -0.34134    0.13383   -0.48043
 50 H     0.17869    0.09394   -0.01503
 51 H    -0.01114    0.00461    0.00471
 52 H    -0.00071    0.00934    0.00225
 53 H    -0.07135   -0.06383   -0.00596
 54 H    -0.01362   -0.03266    0.00645
 55 H    -0.00556    0.00824    0.05295
 56 H     0.01522   -0.01573    0.04979
 57 H     0.00813   -0.00732    0.00809
 58 H     0.00814    0.00155    0.00259
 59 H    -0.01270    0.00084    0.01179
 60 H     0.00235   -0.02094    0.00262
 61 H    -0.00085   -0.00900    0.00229
 62 H     0.00741   -0.03270   -0.00140
 63 H    -0.00658   -0.00604    0.01499
 64 H    -0.00919   -0.00947   -0.00249
 65 H    -0.00771    0.00813   -0.00504
 66 O    -0.00214   -0.07068    0.05202
 67 O     0.00134    0.04716   -0.00181
 68 O     0.01026   -0.01875    0.00282
 69 O    -0.04854   -0.02391    0.07374
 70 O     0.01699    0.01933   -0.00519
 71 O    -0.00718   -0.02690   -0.00078
 72 O     0.00868    0.00595    0.01196
 73 O    -0.00507    0.00394    0.00719

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140748    1.479849   14.207935    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441381    3.690134   14.179464    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741040    1.479209   14.203909    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011806    3.693833   14.186525    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286789    4.408755   16.353701    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020492    2.209312   16.354809    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701597    4.438231   16.258435    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437070    2.198721   16.283192    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729183    5.928369   14.191711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013756    8.147790   14.188935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294010    5.904213   14.208907    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578214    8.150769   14.180592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578513    6.649573   16.268509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288194    8.852163   16.292719    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005731    6.649697   16.303062    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297096    1.465920   14.196380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579005    3.694001   14.186014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163435    4.441391   16.244381    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576204    2.202430   16.357267    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157595    5.926179   14.180874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441730    8.145490   14.178326    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719366    8.880053   16.264590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433303    6.662007   16.293589    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146207    8.874706   16.258680    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403835    1.726766   19.805228    ( 0.0000,  0.0000,  0.0000)
  49 H      6.432843    2.913174   17.384720    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680374    2.458444   20.033984    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006108    4.623804   19.669864    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176655    4.579173   18.584901    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760758    3.830936   19.692583    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366688    4.755238   18.542720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739074    1.531235   20.227706    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685829    3.113502   20.246600    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364438    6.045175   19.676055    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362372    6.946293   18.570468    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117632    6.790831   20.134718    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029799    8.956498   19.646624    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212494    8.948323   18.574656    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822697    8.306978   19.707727    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321158    9.257034   18.564252    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653089    5.913312   20.093382    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642036    7.635406   20.093508    ( 0.0000,  0.0000,  0.0000)
  66 O      7.623109    2.577259   19.617594    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027266    4.627183   19.577079    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376091    0.235595   19.561838    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178873    2.332721   20.630827    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509510    6.903745   19.568507    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051754    8.910993   19.566887    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328547    4.708235   19.545776    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122214    6.774774   20.479431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:42  -4.79   +inf  -270.342958    3             
iter:   2  23:40:45  -5.17  -3.52  -270.342377    3             
iter:   3  23:41:48  -5.89  -3.62  -270.341001    3             
iter:   4  23:42:51  -5.57  -3.97  -270.340616    3             
iter:   5  23:43:54  -6.09  -4.05  -270.340595    2             
iter:   6  23:44:58  -6.33  -4.14  -270.340456    3             
iter:   7  23:46:01  -6.46  -4.46  -270.340386    2             
iter:   8  23:47:04  -7.65  -4.35  -270.340386    2             

Converged after 8 iterations.

Dipole moment: (42.204234, -10.160996, 0.079602) |e|*Ang

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

Kinetic:       -610.459933
Potential:     +456.957214
External:        +0.000000
XC:            -127.510934
Entropy (-ST):   -0.519544
Local:          +10.933040
--------------------------
Free energy:   -270.600158
Extrapolated:  -270.340386

Fermi level: -2.26191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52434    0.23310
  0   296     -2.48577    0.22592
  0   297     -2.34777    0.17559
  0   298     -2.02714    0.02181

  1   295     -2.58810    0.24078
  1   296     -2.54217    0.23570
  1   297     -2.43738    0.21314
  1   298     -2.36076    0.18220



Forces in eV/Ang:
  0 Cu    0.00242   -0.00349    0.03378
  1 Cu   -0.00719   -0.00199    0.04436
  2 Cu   -0.00032   -0.00559    0.03580
  3 Cu    0.00319    0.00054    0.02621
  4 Cu   -0.00922   -0.01837   -0.07709
  5 Cu   -0.00830    0.02461    0.05823
  6 Cu   -0.00746   -0.02331   -0.04385
  7 Cu   -0.01356   -0.00632   -0.05832
  8 Cu   -0.00781    0.00942    0.01766
  9 Cu   -0.00018   -0.00053   -0.00809
 10 Cu    0.02712    0.01496    0.02777
 11 Cu    0.00586   -0.00245    0.01993
 12 Cu    0.02460   -0.01636    0.07627
 13 Cu    0.05364    0.00478    0.09633
 14 Cu    0.00700   -0.00010   -0.02238
 15 Cu    0.04247    0.00249   -0.01974
 16 Cu   -0.00024    0.00381    0.04488
 17 Cu    0.01155    0.00029    0.03628
 18 Cu    0.00501    0.00240    0.03073
 19 Cu   -0.00956    0.00054    0.03628
 20 Cu   -0.01453   -0.04475   -0.01610
 21 Cu   -0.00134    0.00845   -0.06094
 22 Cu   -0.02066    0.00593   -0.06850
 23 Cu    0.00093    0.00002   -0.00449
 24 Cu    0.00104   -0.00364   -0.00485
 25 Cu   -0.00070   -0.02828    0.03062
 26 Cu   -0.00189   -0.00104   -0.00806
 27 Cu   -0.00692   -0.01879   -0.01921
 28 Cu    0.00189   -0.01662   -0.02451
 29 Cu    0.01349   -0.03064   -0.01607
 30 Cu    0.00002   -0.00028    0.04548
 31 Cu    0.00525   -0.00087    0.04307
 32 Cu    0.00746    0.00862   -0.07053
 33 Cu   -0.00299   -0.02431   -0.07754
 34 Cu   -0.00080    0.00424    0.00632
 35 Cu   -0.00240    0.00022    0.00280
 36 Cu    0.01804    0.00944   -0.02878
 37 Cu    0.10277   -0.05328   -0.00708
 38 Cu   -0.00216    0.00491    0.03705
 39 Cu   -0.00054    0.00626    0.04978
 40 Cu   -0.01003   -0.00270   -0.08011
 41 Cu    0.00661   -0.00952   -0.06671
 42 Cu    0.00738    0.00368   -0.03973
 43 Cu   -0.00129    0.00381   -0.00510
 44 Cu    0.00328    0.00396   -0.00790
 45 Cu    0.01760    0.01418   -0.02000
 46 Cu    0.00408    0.00617   -0.01625
 47 Cu    0.00296   -0.00003   -0.02515
 48 H    -0.01920    0.10506    0.00351
 49 H    -0.34227    0.13260   -0.46982
 50 H     0.31674    0.12543   -0.08175
 51 H    -0.00519    0.00613    0.00467
 52 H    -0.00052    0.00999    0.00588
 53 H    -0.06307   -0.06088   -0.00573
 54 H    -0.01267   -0.03030   -0.00221
 55 H     0.00975    0.02649    0.06601
 56 H     0.03131   -0.03322    0.06225
 57 H     0.01190   -0.00922    0.00775
 58 H     0.00851    0.00223    0.00202
 59 H    -0.01830    0.00134    0.01452
 60 H     0.01166   -0.02235    0.00347
 61 H    -0.00072   -0.01036    0.00765
 62 H     0.00824   -0.03271   -0.00050
 63 H    -0.00583   -0.00486    0.01839
 64 H    -0.00844   -0.00678   -0.00152
 65 H    -0.00601    0.00373   -0.00324
 66 O    -0.12014   -0.17232    0.14609
 67 O    -0.00626    0.03784    0.00190
 68 O     0.00602   -0.01702    0.00566
 69 O    -0.05241   -0.02218    0.03598
 70 O     0.01534    0.02022    0.00226
 71 O    -0.01652   -0.01978   -0.00060
 72 O     0.00500    0.00576    0.02700
 73 O     0.00028    0.00497    0.00474

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140745    1.479851   14.207948    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441379    3.690131   14.179463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741056    1.479214   14.203927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011812    3.693827   14.186546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286811    4.408725   16.353765    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020530    2.209307   16.354874    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701606    4.438222   16.258428    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437099    2.198716   16.283186    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729183    5.928365   14.191711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013757    8.147784   14.188936    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294010    5.904192   14.208928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578212    8.150765   14.180592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578508    6.649557   16.268503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288194    8.852150   16.292712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005741    6.649670   16.303058    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297096    1.465920   14.196388    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579003    3.693998   14.186018    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163444    4.441389   16.244372    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576253    2.202401   16.357276    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157594    5.926177   14.180875    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441732    8.145489   14.178325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719376    8.880055   16.264584    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433305    6.662001   16.293584    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146209    8.874700   16.258669    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403781    1.726844   19.805195    ( 0.0000,  0.0000,  0.0000)
  49 H      6.432865    2.913191   17.384634    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680494    2.458497   20.033931    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006111    4.623792   19.669861    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176655    4.579150   18.584894    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760716    3.830938   19.692576    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366684    4.755254   18.542717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739074    1.531241   20.227707    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685840    3.113474   20.246598    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364440    6.045206   19.676056    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362375    6.946330   18.570462    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117629    6.790840   20.134709    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029805    8.956499   19.646627    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212485    8.948310   18.574653    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822696    8.306997   19.707721    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321170    9.257055   18.564254    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653098    5.913302   20.093372    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642029    7.635398   20.093499    ( 0.0000,  0.0000,  0.0000)
  66 O      7.622979    2.577165   19.617693    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027266    4.627178   19.577071    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376096    0.235616   19.561835    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178823    2.332697   20.630824    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509514    6.903791   19.568503    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051742    8.910977   19.566880    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328549    4.708265   19.545791    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122221    6.774772   20.479421    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:32  -4.72   +inf  -270.352547    2             
iter:   2  23:54:35  -4.41  -3.19  -270.347806    2             
iter:   3  23:55:39  -5.26  -3.34  -270.340943    2             
iter:   4  23:56:42  -6.60  -4.11  -270.340799    2             
iter:   5  23:57:45  -6.43  -4.23  -270.340598    3             
iter:   6  23:58:48  -7.42  -4.96  -270.340591    2             

Converged after 6 iterations.

Dipole moment: (42.209777, -10.157925, 0.077252) |e|*Ang

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

Kinetic:       -610.727146
Potential:     +457.182065
External:        +0.000000
XC:            -127.493837
Entropy (-ST):   -0.519440
Local:          +10.958048
--------------------------
Free energy:   -270.600311
Extrapolated:  -270.340591

Fermi level: -2.26247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52476    0.23308
  0   296     -2.48625    0.22590
  0   297     -2.34823    0.17554
  0   298     -2.02796    0.02186

  1   295     -2.58866    0.24078
  1   296     -2.54273    0.23570
  1   297     -2.43814    0.21320
  1   298     -2.36145    0.18226



Forces in eV/Ang:
  0 Cu    0.00244   -0.00332    0.03762
  1 Cu   -0.00720   -0.00185    0.04824
  2 Cu   -0.00038   -0.00544    0.03958
  3 Cu    0.00317    0.00068    0.02986
  4 Cu   -0.00906   -0.01825   -0.07496
  5 Cu   -0.00816    0.02463    0.06026
  6 Cu   -0.00754   -0.02331   -0.04203
  7 Cu   -0.01342   -0.00622   -0.05607
  8 Cu   -0.00742    0.00889    0.01860
  9 Cu   -0.00010   -0.00067   -0.00788
 10 Cu    0.02711    0.01462    0.02900
 11 Cu    0.00555   -0.00259    0.02015
 12 Cu    0.02542   -0.01811    0.08370
 13 Cu    0.05446    0.00439    0.10194
 14 Cu    0.00796   -0.00150   -0.01517
 15 Cu    0.04309    0.00165   -0.01341
 16 Cu   -0.00027    0.00372    0.04867
 17 Cu    0.01151    0.00022    0.03998
 18 Cu    0.00511    0.00227    0.03456
 19 Cu   -0.00954    0.00046    0.03999
 20 Cu   -0.01464   -0.04467   -0.01390
 21 Cu   -0.00135    0.00821   -0.05880
 22 Cu   -0.02066    0.00562   -0.06644
 23 Cu    0.00076   -0.00016   -0.00463
 24 Cu    0.00102   -0.00360   -0.00433
 25 Cu   -0.00081   -0.02820    0.03089
 26 Cu   -0.00195   -0.00082   -0.00728
 27 Cu   -0.00763   -0.01824   -0.01125
 28 Cu    0.00205   -0.01620   -0.01839
 29 Cu    0.01413   -0.03049   -0.00845
 30 Cu    0.00006   -0.00015    0.04930
 31 Cu    0.00528   -0.00077    0.04698
 32 Cu    0.00719    0.00871   -0.06833
 33 Cu   -0.00309   -0.02406   -0.07538
 34 Cu   -0.00073    0.00367    0.00696
 35 Cu   -0.00199   -0.00009    0.00259
 36 Cu    0.01717    0.00760   -0.02189
 37 Cu    0.10417   -0.05386   -0.00339
 38 Cu   -0.00224    0.00476    0.04087
 39 Cu   -0.00053    0.00624    0.05365
 40 Cu   -0.00992   -0.00290   -0.07755
 41 Cu    0.00662   -0.00963   -0.06396
 42 Cu    0.00741    0.00353   -0.03724
 43 Cu   -0.00098    0.00368   -0.00533
 44 Cu    0.00334    0.00414   -0.00742
 45 Cu    0.01792    0.01527   -0.01198
 46 Cu    0.00424    0.00676   -0.00986
 47 Cu    0.00308    0.00081   -0.01862
 48 H    -0.01543    0.10434    0.00308
 49 H    -0.34308    0.13313   -0.47041
 50 H     0.31384    0.12666   -0.08279
 51 H    -0.00511    0.00711    0.00347
 52 H    -0.00079    0.01129    0.00644
 53 H    -0.06233   -0.06308   -0.00632
 54 H    -0.01239   -0.03007   -0.00224
 55 H     0.00917    0.02668    0.06598
 56 H     0.03053   -0.03297    0.06252
 57 H     0.01248   -0.00996    0.00596
 58 H     0.00877    0.00083    0.00267
 59 H    -0.01896    0.00130    0.01396
 60 H     0.01144   -0.02308    0.00212
 61 H    -0.00094   -0.01038    0.00817
 62 H     0.00982   -0.03343   -0.00206
 63 H    -0.00560   -0.00641    0.01865
 64 H    -0.00867   -0.00578   -0.00231
 65 H    -0.00601    0.00329   -0.00408
 66 O    -0.13311   -0.17918    0.14227
 67 O    -0.00755    0.03997   -0.00524
 68 O     0.00920   -0.02229   -0.00220
 69 O    -0.06953   -0.02245    0.03751
 70 O     0.01456    0.02035   -0.00446
 71 O    -0.01831   -0.02165   -0.00820
 72 O     0.00125    0.00042    0.02052
 73 O    -0.00127    0.00538    0.00161

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140737    1.479855   14.207976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441375    3.690124   14.179463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741087    1.479223   14.203965    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011824    3.693815   14.186589    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286856    4.408665   16.353899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020607    2.209297   16.355007    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701625    4.438203   16.258421    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437157    2.198706   16.283177    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729183    5.928357   14.191711    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013758    8.147771   14.188939    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294010    5.904151   14.208971    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578209    8.150758   14.180592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578498    6.649525   16.268496    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288196    8.852125   16.292703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005760    6.649618   16.303056    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297094    1.465919   14.196403    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579000    3.693991   14.186027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163461    4.441382   16.244359    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576352    2.202341   16.357295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157592    5.926172   14.180878    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441737    8.145486   14.178323    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719397    8.880060   16.264577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433310    6.661991   16.293580    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146215    8.874689   16.258652    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403674    1.726999   19.805130    ( 0.0000,  0.0000,  0.0000)
  49 H      6.432907    2.913225   17.384459    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680732    2.458603   20.033823    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006117    4.623770   19.669853    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176656    4.579107   18.584880    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760631    3.830941   19.692562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366676    4.755285   18.542709    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739073    1.531252   20.227709    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685862    3.113417   20.246596    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364444    6.045267   19.676055    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362382    6.946403   18.570450    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117624    6.790858   20.134689    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029818    8.956500   19.646631    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212466    8.948283   18.574646    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822694    8.307033   19.707708    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321193    9.257095   18.564258    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653115    5.913282   20.093350    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642016    7.635383   20.093482    ( 0.0000,  0.0000,  0.0000)
  66 O      7.622711    2.576972   19.617889    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027266    4.627170   19.577050    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376109    0.235654   19.561822    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178712    2.332649   20.630819    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509520    6.903885   19.568490    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051716    8.910944   19.566861    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328552    4.708321   19.545815    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122234    6.774767   20.479400    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:00:39  -6.62   +inf  -270.341064    3             
iter:   2  00:01:43  -6.79  -4.32  -270.340979    2             
iter:   3  00:02:46  -7.41  -4.49  -270.340977    2             

Converged after 3 iterations.

Dipole moment: (42.220349, -10.151689, 0.074645) |e|*Ang

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

Kinetic:       -610.927736
Potential:     +457.363815
External:        +0.000000
XC:            -127.480334
Entropy (-ST):   -0.519377
Local:          +10.962967
--------------------------
Free energy:   -270.600665
Extrapolated:  -270.340977

Fermi level: -2.26454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52670    0.23306
  0   296     -2.48828    0.22589
  0   297     -2.35024    0.17551
  0   298     -2.03015    0.02189

  1   295     -2.59081    0.24078
  1   296     -2.54483    0.23571
  1   297     -2.44019    0.21319
  1   298     -2.36354    0.18227



Forces in eV/Ang:
  0 Cu    0.00244   -0.00334    0.03762
  1 Cu   -0.00718   -0.00179    0.04791
  2 Cu   -0.00040   -0.00544    0.03963
  3 Cu    0.00309    0.00078    0.02960
  4 Cu   -0.00908   -0.01833   -0.07419
  5 Cu   -0.00833    0.02456    0.06069
  6 Cu   -0.00740   -0.02332   -0.04073
  7 Cu   -0.01338   -0.00619   -0.05519
  8 Cu   -0.00773    0.00912    0.01880
  9 Cu   -0.00034   -0.00039   -0.00655
 10 Cu    0.02710    0.01465    0.02908
 11 Cu    0.00603   -0.00263    0.02083
 12 Cu    0.02499   -0.01616    0.08535
 13 Cu    0.05292    0.00402    0.10540
 14 Cu    0.00813   -0.00175   -0.01014
 15 Cu    0.04250    0.00247   -0.00827
 16 Cu   -0.00017    0.00371    0.04842
 17 Cu    0.01159    0.00014    0.03991
 18 Cu    0.00502    0.00228    0.03433
 19 Cu   -0.00957    0.00042    0.03994
 20 Cu   -0.01449   -0.04469   -0.01340
 21 Cu   -0.00123    0.00819   -0.05796
 22 Cu   -0.02061    0.00557   -0.06551
 23 Cu    0.00065   -0.00053   -0.00355
 24 Cu    0.00105   -0.00343   -0.00364
 25 Cu   -0.00054   -0.02836    0.03130
 26 Cu   -0.00173   -0.00066   -0.00646
 27 Cu   -0.00703   -0.01873   -0.00707
 28 Cu    0.00246   -0.01479   -0.01286
 29 Cu    0.01368   -0.03086   -0.00436
 30 Cu    0.00009   -0.00013    0.04919
 31 Cu    0.00535   -0.00069    0.04678
 32 Cu    0.00735    0.00875   -0.06744
 33 Cu   -0.00322   -0.02414   -0.07461
 34 Cu   -0.00040    0.00425    0.00761
 35 Cu   -0.00226   -0.00021    0.00349
 36 Cu    0.01712    0.00767   -0.01822
 37 Cu    0.10343   -0.05391    0.00073
 38 Cu   -0.00224    0.00476    0.04067
 39 Cu   -0.00058    0.00617    0.05363
 40 Cu   -0.00981   -0.00283   -0.07683
 41 Cu    0.00635   -0.00964   -0.06331
 42 Cu    0.00724    0.00368   -0.03681
 43 Cu   -0.00118    0.00330   -0.00416
 44 Cu    0.00316    0.00410   -0.00684
 45 Cu    0.01822    0.01541   -0.00730
 46 Cu    0.00405    0.00608   -0.00641
 47 Cu    0.00252    0.00134   -0.01341
 48 H    -0.01424    0.09709    0.00618
 49 H    -0.34287    0.13266   -0.46892
 50 H     0.30252    0.12351   -0.07628
 51 H    -0.00481    0.00692    0.00428
 52 H    -0.00058    0.01075    0.00696
 53 H    -0.06219   -0.06147   -0.00529
 54 H    -0.01237   -0.02968   -0.00062
 55 H     0.00802    0.02473    0.06527
 56 H     0.02967   -0.03238    0.06219
 57 H     0.01221   -0.00913    0.00689
 58 H     0.00864    0.00157    0.00317
 59 H    -0.01879    0.00156    0.01454
 60 H     0.01047   -0.02284    0.00300
 61 H    -0.00084   -0.01032    0.00883
 62 H     0.00960   -0.03256   -0.00127
 63 H    -0.00580   -0.00596    0.01925
 64 H    -0.00844   -0.00588   -0.00170
 65 H    -0.00596    0.00376   -0.00360
 66 O    -0.13431   -0.17516    0.14232
 67 O    -0.00785    0.03865   -0.00423
 68 O     0.00773   -0.02108   -0.00079
 69 O    -0.06911   -0.02183    0.03983
 70 O     0.01625    0.02157   -0.00323
 71 O    -0.01766   -0.02236   -0.00758
 72 O    -0.00012    0.00209    0.02243
 73 O     0.00028    0.00529    0.00259

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140726    1.479860   14.208017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441370    3.690113   14.179463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741134    1.479237   14.204023    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011842    3.693796   14.186655    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286923    4.408576   16.354103    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020721    2.209282   16.355212    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701654    4.438174   16.258415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437244    2.198691   16.283171    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729183    5.928345   14.191712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013760    8.147752   14.188944    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294010    5.904089   14.209035    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578204    8.150747   14.180592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578483    6.649476   16.268491    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288199    8.852089   16.292695    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005789    6.649539   16.303057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297093    1.465917   14.196427    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578995    3.693981   14.186040    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163487    4.441372   16.244345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576501    2.202251   16.357328    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157589    5.926165   14.180882    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441745    8.145481   14.178321    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719428    8.880068   16.264572    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433317    6.661975   16.293578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146222    8.874673   16.258631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403517    1.727227   19.805034    ( 0.0000,  0.0000,  0.0000)
  49 H      6.432966    2.913277   17.384195    ( 0.0000,  0.0000,  0.0000)
  50 H      6.681083    2.458762   20.033666    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006127    4.623737   19.669842    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176658    4.579042   18.584860    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760505    3.830944   19.692541    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366663    4.755332   18.542699    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739071    1.531268   20.227712    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685894    3.113332   20.246593    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364450    6.045359   19.676055    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362393    6.946513   18.570434    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117615    6.790885   20.134659    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029836    8.956502   19.646638    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212438    8.948243   18.574637    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822692    8.307088   19.707689    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321229    9.257154   18.564266    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653141    5.913252   20.093319    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641997    7.635361   20.093456    ( 0.0000,  0.0000,  0.0000)
  66 O      7.622302    2.576681   19.618183    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027265    4.627158   19.577017    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376128    0.235711   19.561802    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178539    2.332578   20.630815    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509531    6.904025   19.568469    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051677    8.910892   19.566831    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328553    4.708406   19.545851    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122254    6.774759   20.479368    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:01  -5.67   +inf  -270.342289    3             
iter:   2  00:10:04  -5.42  -3.70  -270.342243    2             
iter:   3  00:11:08  -6.23  -3.84  -270.341399    2             
iter:   4  00:12:11  -6.61  -4.51  -270.341439    2             
iter:   5  00:13:14  -7.99  -4.99  -270.341442    2             

Converged after 5 iterations.

Dipole moment: (42.238792, -10.144473, 0.075637) |e|*Ang

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

Kinetic:       -610.820630
Potential:     +457.274920
External:        +0.000000
XC:            -127.499601
Entropy (-ST):   -0.519410
Local:          +10.963573
--------------------------
Free energy:   -270.601147
Extrapolated:  -270.341442

Fermi level: -2.26349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52574    0.23307
  0   296     -2.48727    0.22590
  0   297     -2.34921    0.17552
  0   298     -2.02907    0.02188

  1   295     -2.58971    0.24078
  1   296     -2.54378    0.23571
  1   297     -2.43918    0.21321
  1   298     -2.36249    0.18227



Forces in eV/Ang:
  0 Cu    0.00244   -0.00327    0.03859
  1 Cu   -0.00716   -0.00172    0.04905
  2 Cu   -0.00041   -0.00537    0.04060
  3 Cu    0.00310    0.00080    0.03070
  4 Cu   -0.00891   -0.01829   -0.07420
  5 Cu   -0.00815    0.02462    0.06080
  6 Cu   -0.00759   -0.02326   -0.04103
  7 Cu   -0.01346   -0.00617   -0.05526
  8 Cu   -0.00741    0.00884    0.01845
  9 Cu   -0.00000   -0.00055   -0.00725
 10 Cu    0.02713    0.01450    0.02886
 11 Cu    0.00586   -0.00280    0.02037
 12 Cu    0.02526   -0.01593    0.08227
 13 Cu    0.05281    0.00381    0.10085
 14 Cu    0.00764   -0.00142   -0.01282
 15 Cu    0.04240    0.00212   -0.01132
 16 Cu   -0.00021    0.00370    0.04950
 17 Cu    0.01150    0.00011    0.04088
 18 Cu    0.00510    0.00224    0.03544
 19 Cu   -0.00949    0.00035    0.04097
 20 Cu   -0.01459   -0.04484   -0.01336
 21 Cu   -0.00121    0.00810   -0.05797
 22 Cu   -0.02077    0.00561   -0.06577
 23 Cu    0.00070   -0.00032   -0.00409
 24 Cu    0.00101   -0.00336   -0.00385
 25 Cu   -0.00076   -0.02806    0.03062
 26 Cu   -0.00183   -0.00062   -0.00677
 27 Cu   -0.00681   -0.01829   -0.00873
 28 Cu    0.00223   -0.01572   -0.01681
 29 Cu    0.01345   -0.03007   -0.00661
 30 Cu    0.00010   -0.00014    0.05022
 31 Cu    0.00530   -0.00064    0.04780
 32 Cu    0.00728    0.00875   -0.06760
 33 Cu   -0.00319   -0.02413   -0.07486
 34 Cu   -0.00064    0.00402    0.00767
 35 Cu   -0.00232   -0.00034    0.00330
 36 Cu    0.01731    0.00757   -0.01928
 37 Cu    0.10365   -0.05345   -0.00396
 38 Cu   -0.00229    0.00472    0.04170
 39 Cu   -0.00056    0.00614    0.05461
 40 Cu   -0.00983   -0.00287   -0.07704
 41 Cu    0.00647   -0.00966   -0.06344
 42 Cu    0.00738    0.00362   -0.03688
 43 Cu   -0.00098    0.00358   -0.00482
 44 Cu    0.00333    0.00427   -0.00694
 45 Cu    0.01790    0.01489   -0.01013
 46 Cu    0.00416    0.00659   -0.00782
 47 Cu    0.00316    0.00070   -0.01637
 48 H    -0.00706    0.08187    0.00958
 49 H    -0.34285    0.13273   -0.46872
 50 H     0.27854    0.11831   -0.06506
 51 H    -0.00455    0.00715    0.00347
 52 H    -0.00086    0.01108    0.00623
 53 H    -0.05909   -0.05646   -0.00669
 54 H    -0.01229   -0.02948    0.00006
 55 H     0.00462    0.02081    0.06274
 56 H     0.02645   -0.02984    0.06052
 57 H     0.01141   -0.00759    0.00575
 58 H     0.00882    0.00138    0.00263
 59 H    -0.01843    0.00159    0.01379
 60 H     0.00891   -0.02304    0.00219
 61 H    -0.00110   -0.01056    0.00781
 62 H     0.01020   -0.03235   -0.00221
 63 H    -0.00544   -0.00637    0.01767
 64 H    -0.00850   -0.00553   -0.00223
 65 H    -0.00616    0.00372   -0.00427
 66 O    -0.10932   -0.15197    0.12120
 67 O    -0.00788    0.03974   -0.00503
 68 O     0.00840   -0.02147   -0.00134
 69 O    -0.06629   -0.01940    0.04369
 70 O     0.01673    0.01934   -0.00454
 71 O    -0.01584   -0.02302   -0.00825
 72 O    -0.00522   -0.00724    0.01853
 73 O    -0.00175    0.00454    0.00160

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140712    1.479867   14.208072    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441363    3.690099   14.179463    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741197    1.479256   14.204100    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011867    3.693772   14.186742    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287013    4.408457   16.354378    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020874    2.209262   16.355486    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701693    4.438135   16.258410    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437361    2.198671   16.283163    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729183    5.928328   14.191713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013762    8.147727   14.188952    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294009    5.904006   14.209121    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578197    8.150733   14.180594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578464    6.649411   16.268487    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288203    8.852040   16.292685    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005828    6.649434   16.303061    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297091    1.465915   14.196460    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578988    3.693968   14.186057    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163522    4.441358   16.244328    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576702    2.202131   16.357371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157585    5.926155   14.180888    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441754    8.145474   14.178319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719470    8.880078   16.264568    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433326    6.661953   16.293577    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146233    8.874651   16.258606    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403314    1.727516   19.804911    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433044    2.913347   17.383838    ( 0.0000,  0.0000,  0.0000)
  50 H      6.681529    2.458970   20.033466    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006140    4.623694   19.669827    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176660    4.578955   18.584833    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760337    3.830952   19.692512    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366646    4.755394   18.542686    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739066    1.531286   20.227715    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685934    3.113221   20.246588    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364458    6.045484   19.676053    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362407    6.946660   18.570411    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117603    6.790922   20.134619    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029858    8.956504   19.646647    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212400    8.948189   18.574624    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822690    8.307162   19.707662    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321277    9.257234   18.564276    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653176    5.913213   20.093275    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641972    7.635331   20.093420    ( 0.0000,  0.0000,  0.0000)
  66 O      7.621770    2.576310   19.618560    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027262    4.627143   19.576971    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376154    0.235785   19.561774    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178306    2.332484   20.630815    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509546    6.904213   19.568440    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051625    8.910822   19.566789    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328549    4.708510   19.545895    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122279    6.774749   20.479323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:29  -5.83   +inf  -270.342338    3             
iter:   2  00:19:32  -5.88  -3.90  -270.342361    2             
iter:   3  00:20:36  -6.66  -4.02  -270.342030    2             
iter:   4  00:21:39  -6.86  -4.61  -270.342034    2             
iter:   5  00:22:42  -7.25  -4.79  -270.342019    2             
iter:   6  00:23:45  -7.78  -5.11  -270.342006    2             

Converged after 6 iterations.

Dipole moment: (42.262022, -10.134606, 0.076499) |e|*Ang

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

Kinetic:       -610.745037
Potential:     +457.218216
External:        +0.000000
XC:            -127.518240
Entropy (-ST):   -0.519455
Local:          +10.962782
--------------------------
Free energy:   -270.601734
Extrapolated:  -270.342006

Fermi level: -2.26352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52584    0.23309
  0   296     -2.48732    0.22590
  0   297     -2.34924    0.17552
  0   298     -2.02903    0.02187

  1   295     -2.58975    0.24078
  1   296     -2.54381    0.23571
  1   297     -2.43905    0.21315
  1   298     -2.36244    0.18223



Forces in eV/Ang:
  0 Cu    0.00243   -0.00328    0.03661
  1 Cu   -0.00718   -0.00183    0.04710
  2 Cu   -0.00036   -0.00540    0.03864
  3 Cu    0.00316    0.00066    0.02877
  4 Cu   -0.00890   -0.01842   -0.07520
  5 Cu   -0.00807    0.02475    0.06011
  6 Cu   -0.00771   -0.02330   -0.04211
  7 Cu   -0.01361   -0.00620   -0.05638
  8 Cu   -0.00697    0.00873    0.01718
  9 Cu    0.00020   -0.00045   -0.00819
 10 Cu    0.02703    0.01444    0.02772
 11 Cu    0.00555   -0.00255    0.01921
 12 Cu    0.02504   -0.01478    0.07929
 13 Cu    0.05218    0.00367    0.09791
 14 Cu    0.00701   -0.00054   -0.01542
 15 Cu    0.04276    0.00209   -0.01398
 16 Cu   -0.00025    0.00373    0.04755
 17 Cu    0.01145    0.00021    0.03893
 18 Cu    0.00506    0.00224    0.03345
 19 Cu   -0.00947    0.00044    0.03901
 20 Cu   -0.01463   -0.04495   -0.01427
 21 Cu   -0.00120    0.00814   -0.05896
 22 Cu   -0.02088    0.00576   -0.06688
 23 Cu    0.00075   -0.00006   -0.00450
 24 Cu    0.00092   -0.00366   -0.00461
 25 Cu   -0.00082   -0.02785    0.02998
 26 Cu   -0.00179   -0.00099   -0.00766
 27 Cu   -0.00642   -0.01818   -0.01100
 28 Cu    0.00214   -0.01704   -0.01928
 29 Cu    0.01318   -0.02985   -0.00881
 30 Cu    0.00006   -0.00021    0.04825
 31 Cu    0.00527   -0.00074    0.04583
 32 Cu    0.00738    0.00872   -0.06873
 33 Cu   -0.00306   -0.02432   -0.07605
 34 Cu   -0.00078    0.00366    0.00629
 35 Cu   -0.00215    0.00003    0.00222
 36 Cu    0.01822    0.00863   -0.02185
 37 Cu    0.10347   -0.05331   -0.00710
 38 Cu   -0.00221    0.00474    0.03973
 39 Cu   -0.00052    0.00617    0.05267
 40 Cu   -0.00991   -0.00276   -0.07830
 41 Cu    0.00659   -0.00956   -0.06472
 42 Cu    0.00745    0.00360   -0.03801
 43 Cu   -0.00093    0.00390   -0.00525
 44 Cu    0.00345    0.00412   -0.00748
 45 Cu    0.01770    0.01392   -0.01286
 46 Cu    0.00424    0.00655   -0.00983
 47 Cu    0.00364   -0.00044   -0.01896
 48 H     0.00015    0.06378    0.01475
 49 H    -0.34301    0.13262   -0.46706
 50 H     0.24932    0.11103   -0.05035
 51 H    -0.00425    0.00735    0.00348
 52 H    -0.00097    0.01135    0.00570
 53 H    -0.05561   -0.05053   -0.00717
 54 H    -0.01218   -0.02921    0.00165
 55 H     0.00103    0.01611    0.06019
 56 H     0.02295   -0.02685    0.05899
 57 H     0.01051   -0.00597    0.00552
 58 H     0.00879    0.00134    0.00217
 59 H    -0.01792    0.00176    0.01368
 60 H     0.00690   -0.02313    0.00218
 61 H    -0.00113   -0.01064    0.00697
 62 H     0.01053   -0.03183   -0.00231
 63 H    -0.00539   -0.00664    0.01633
 64 H    -0.00844   -0.00516   -0.00210
 65 H    -0.00622    0.00389   -0.00430
 66 O    -0.07972   -0.12380    0.09927
 67 O    -0.00801    0.04031   -0.00303
 68 O     0.00781   -0.02176    0.00195
 69 O    -0.05938   -0.01695    0.04985
 70 O     0.01781    0.01739   -0.00242
 71 O    -0.01334   -0.02358   -0.00593
 72 O    -0.01012   -0.01509    0.01884
 73 O    -0.00290    0.00385    0.00199

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140693    1.479876   14.208142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441354    3.690082   14.179462    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741277    1.479279   14.204197    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011898    3.693741   14.186851    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287127    4.408309   16.354722    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021065    2.209235   16.355829    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701741    4.438086   16.258401    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437509    2.198645   16.283152    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729183    5.928308   14.191713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013765    8.147695   14.188961    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294009    5.903902   14.209230    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578189    8.150715   14.180594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578439    6.649329   16.268481    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288208    8.851977   16.292670    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005876    6.649302   16.303065    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297088    1.465913   14.196501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578979    3.693950   14.186079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163567    4.441341   16.244305    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.576956    2.201979   16.357422    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157580    5.926142   14.180895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441767    8.145467   14.178315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719522    8.880091   16.264562    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433339    6.661926   16.293575    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146246    8.874623   16.258573    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403069    1.727853   19.804763    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433139    2.913437   17.383386    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682050    2.459224   20.033237    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006156    4.623639   19.669807    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176662    4.578847   18.584798    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760131    3.830971   19.692475    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366625    4.755474   18.542673    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739052    1.531301   20.227715    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685980    3.113085   20.246580    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364467    6.045643   19.676051    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362425    6.946844   18.570382    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117588    6.790968   20.134568    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029884    8.956506   19.646657    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212352    8.948121   18.574607    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822689    8.307256   19.707628    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321337    9.257333   18.564286    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653219    5.913165   20.093221    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641939    7.635293   20.093375    ( 0.0000,  0.0000,  0.0000)
  66 O      7.621137    2.575882   19.619003    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027259    4.627125   19.576914    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376187    0.235879   19.561740    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178018    2.332370   20.630824    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509567    6.904446   19.568403    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051564    8.910732   19.566736    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328535    4.708629   19.545948    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122309    6.774735   20.479267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:27:56  -5.38   +inf  -270.345394    3             
iter:   2  00:29:00  -5.05  -3.53  -270.344188    2             
iter:   3  00:30:03  -5.97  -3.62  -270.342727    2             
iter:   4  00:31:06  -6.57  -4.50  -270.342670    3             
iter:   5  00:32:10  -7.28  -4.72  -270.342639    2             
iter:   6  00:33:13  -7.70  -4.65  -270.342641    2             

Converged after 6 iterations.

Dipole moment: (42.288183, -10.120654, 0.075620) |e|*Ang

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

Kinetic:       -610.610611
Potential:     +457.107980
External:        +0.000000
XC:            -127.545116
Entropy (-ST):   -0.519465
Local:          +10.964839
--------------------------
Free energy:   -270.602374
Extrapolated:  -270.342641

Fermi level: -2.26411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52644    0.23309
  0   296     -2.48792    0.22590
  0   297     -2.34984    0.17553
  0   298     -2.02963    0.02187

  1   295     -2.59038    0.24078
  1   296     -2.54442    0.23571
  1   297     -2.43966    0.21316
  1   298     -2.36303    0.18224



Forces in eV/Ang:
  0 Cu    0.00247   -0.00318    0.03655
  1 Cu   -0.00715   -0.00179    0.04724
  2 Cu   -0.00043   -0.00529    0.03860
  3 Cu    0.00313    0.00073    0.02896
  4 Cu   -0.00882   -0.01842   -0.07445
  5 Cu   -0.00809    0.02514    0.06064
  6 Cu   -0.00769   -0.02332   -0.04146
  7 Cu   -0.01349   -0.00592   -0.05580
  8 Cu   -0.00648    0.00884    0.01735
  9 Cu    0.00025   -0.00073   -0.00749
 10 Cu    0.02657    0.01456    0.02802
 11 Cu    0.00545   -0.00268    0.01971
 12 Cu    0.02480   -0.01356    0.07728
 13 Cu    0.05099    0.00347    0.09617
 14 Cu    0.00717   -0.00086   -0.01547
 15 Cu    0.04255    0.00225   -0.01403
 16 Cu   -0.00022    0.00364    0.04770
 17 Cu    0.01144    0.00017    0.03893
 18 Cu    0.00508    0.00215    0.03353
 19 Cu   -0.00944    0.00039    0.03898
 20 Cu   -0.01457   -0.04503   -0.01386
 21 Cu   -0.00106    0.00779   -0.05836
 22 Cu   -0.02093    0.00546   -0.06634
 23 Cu    0.00079   -0.00044   -0.00375
 24 Cu    0.00115   -0.00360   -0.00387
 25 Cu   -0.00073   -0.02759    0.03019
 26 Cu   -0.00184   -0.00092   -0.00685
 27 Cu   -0.00634   -0.01808   -0.01108
 28 Cu    0.00232   -0.01690   -0.01945
 29 Cu    0.01321   -0.02954   -0.00889
 30 Cu    0.00008   -0.00011    0.04829
 31 Cu    0.00527   -0.00070    0.04598
 32 Cu    0.00733    0.00903   -0.06813
 33 Cu   -0.00317   -0.02434   -0.07540
 34 Cu   -0.00060    0.00380    0.00704
 35 Cu   -0.00199   -0.00017    0.00296
 36 Cu    0.01819    0.00820   -0.02195
 37 Cu    0.10299   -0.05280   -0.00792
 38 Cu   -0.00225    0.00465    0.03982
 39 Cu   -0.00055    0.00613    0.05253
 40 Cu   -0.01002   -0.00275   -0.07806
 41 Cu    0.00665   -0.00957   -0.06453
 42 Cu    0.00735    0.00328   -0.03772
 43 Cu   -0.00106    0.00359   -0.00461
 44 Cu    0.00336    0.00457   -0.00662
 45 Cu    0.01766    0.01390   -0.01300
 46 Cu    0.00425    0.00648   -0.01013
 47 Cu    0.00379   -0.00041   -0.01905
 48 H     0.00675    0.04446    0.02056
 49 H    -0.34288    0.13229   -0.46494
 50 H     0.21720    0.10287   -0.03414
 51 H    -0.00383    0.00733    0.00352
 52 H    -0.00096    0.01122    0.00530
 53 H    -0.05264   -0.04489   -0.00744
 54 H    -0.01218   -0.02893    0.00361
 55 H    -0.00291    0.01113    0.05727
 56 H     0.01919   -0.02390    0.05710
 57 H     0.00954   -0.00403    0.00531
 58 H     0.00879    0.00167    0.00188
 59 H    -0.01755    0.00203    0.01358
 60 H     0.00468   -0.02304    0.00219
 61 H    -0.00122   -0.01066    0.00634
 62 H     0.01077   -0.03091   -0.00242
 63 H    -0.00539   -0.00647    0.01521
 64 H    -0.00827   -0.00481   -0.00198
 65 H    -0.00628    0.00417   -0.00440
 66 O    -0.05692   -0.09964    0.07944
 67 O    -0.00841    0.04042   -0.00279
 68 O     0.00771   -0.02200    0.00264
 69 O    -0.05750   -0.01441    0.05566
 70 O     0.01970    0.01635   -0.00203
 71 O    -0.01141   -0.02488   -0.00567
 72 O    -0.01542   -0.02151    0.01713
 73 O    -0.00359    0.00321    0.00167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140672    1.479887   14.208225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441344    3.690060   14.179461    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741373    1.479307   14.204314    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011935    3.693703   14.186984    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287266    4.408131   16.355136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021296    2.209202   16.356241    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701799    4.438027   16.258390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437688    2.198615   16.283137    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729184    5.928282   14.191715    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013769    8.147656   14.188971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294008    5.903775   14.209361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578178    8.150693   14.180596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578410    6.649230   16.268474    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288215    8.851900   16.292651    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005935    6.649142   16.303069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297085    1.465910   14.196550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578969    3.693929   14.186105    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163622    4.441321   16.244278    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577265    2.201795   16.357479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157575    5.926128   14.180904    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441782    8.145458   14.178312    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719586    8.880106   16.264552    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433354    6.661894   16.293572    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146264    8.874588   16.258531    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402789    1.728220   19.804595    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433252    2.913548   17.382833    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682619    2.459517   20.032991    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006178    4.623573   19.669784    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176665    4.578715   18.584755    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759887    3.831005   19.692429    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366598    4.755570   18.542661    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739027    1.531308   20.227709    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686027    3.112926   20.246567    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364476    6.045841   19.676047    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362447    6.947068   18.570346    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117571    6.791025   20.134507    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029910    8.956507   19.646669    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212294    8.948037   18.574585    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822688    8.307371   19.707586    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321411    9.257454   18.564296    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653272    5.913106   20.093155    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641899    7.635248   20.093319    ( 0.0000,  0.0000,  0.0000)
  66 O      7.620419    2.575416   19.619496    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027254    4.627106   19.576845    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376227    0.235990   19.561701    ( 0.0000,  0.0000,  0.0000)
  69 O      5.177673    2.332237   20.630848    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509596    6.904727   19.568358    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051494    8.910620   19.566673    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328507    4.708757   19.546010    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122343    6.774716   20.479199    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:24  -5.65   +inf  -270.344340    3             
iter:   2  00:38:28  -5.56  -3.75  -270.343818    2             
iter:   3  00:39:31  -6.36  -3.88  -270.343412    2             
iter:   4  00:40:34  -6.27  -4.39  -270.343282    3             
iter:   5  00:41:38  -7.45  -4.60  -270.343289    2             

Converged after 5 iterations.

Dipole moment: (42.316701, -10.103736, 0.075409) |e|*Ang

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

Kinetic:       -610.410388
Potential:     +456.939213
External:        +0.000000
XC:            -127.580744
Entropy (-ST):   -0.519485
Local:          +10.968373
--------------------------
Free energy:   -270.603032
Extrapolated:  -270.343289

Fermi level: -2.26472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52712    0.23310
  0   296     -2.48855    0.22591
  0   297     -2.35044    0.17552
  0   298     -2.03026    0.02187

  1   295     -2.59098    0.24078
  1   296     -2.54500    0.23571
  1   297     -2.44012    0.21311
  1   298     -2.36362    0.18222



Forces in eV/Ang:
  0 Cu    0.00244   -0.00348    0.03602
  1 Cu   -0.00716   -0.00193    0.04666
  2 Cu   -0.00038   -0.00556    0.03808
  3 Cu    0.00316    0.00057    0.02841
  4 Cu   -0.00874   -0.01830   -0.07514
  5 Cu   -0.00801    0.02470    0.06023
  6 Cu   -0.00775   -0.02325   -0.04219
  7 Cu   -0.01357   -0.00643   -0.05650
  8 Cu   -0.00617    0.00841    0.01490
  9 Cu    0.00028   -0.00007   -0.00989
 10 Cu    0.02630    0.01413    0.02545
 11 Cu    0.00516   -0.00219    0.01726
 12 Cu    0.02446   -0.01316    0.07383
 13 Cu    0.05093    0.00355    0.09347
 14 Cu    0.00734   -0.00055   -0.01802
 15 Cu    0.04225    0.00201   -0.01622
 16 Cu   -0.00024    0.00390    0.04707
 17 Cu    0.01143    0.00028    0.03846
 18 Cu    0.00504    0.00242    0.03297
 19 Cu   -0.00946    0.00050    0.03852
 20 Cu   -0.01462   -0.04523   -0.01432
 21 Cu   -0.00114    0.00820   -0.05889
 22 Cu   -0.02086    0.00592   -0.06697
 23 Cu    0.00054    0.00020   -0.00612
 24 Cu    0.00110   -0.00407   -0.00627
 25 Cu   -0.00073   -0.02677    0.02753
 26 Cu   -0.00168   -0.00128   -0.00917
 27 Cu   -0.00606   -0.01774   -0.01412
 28 Cu    0.00250   -0.01691   -0.02152
 29 Cu    0.01307   -0.02900   -0.01161
 30 Cu    0.00006   -0.00039    0.04779
 31 Cu    0.00525   -0.00084    0.04533
 32 Cu    0.00738    0.00859   -0.06885
 33 Cu   -0.00317   -0.02424   -0.07626
 34 Cu   -0.00043    0.00318    0.00497
 35 Cu   -0.00170    0.00024    0.00094
 36 Cu    0.01812    0.00835   -0.02472
 37 Cu    0.10060   -0.05160   -0.00891
 38 Cu   -0.00219    0.00492    0.03927
 39 Cu   -0.00052    0.00622    0.05207
 40 Cu   -0.00991   -0.00284   -0.07881
 41 Cu    0.00659   -0.00967   -0.06530
 42 Cu    0.00735    0.00380   -0.03835
 43 Cu   -0.00077    0.00420   -0.00707
 44 Cu    0.00336    0.00402   -0.00896
 45 Cu    0.01774    0.01341   -0.01560
 46 Cu    0.00432    0.00661   -0.01323
 47 Cu    0.00380   -0.00073   -0.02157
 48 H     0.01291    0.02446    0.02687
 49 H    -0.34263    0.13179   -0.46216
 50 H     0.18239    0.09403   -0.01638
 51 H    -0.00335    0.00722    0.00378
 52 H    -0.00086    0.01091    0.00489
 53 H    -0.05010   -0.03946   -0.00738
 54 H    -0.01227   -0.02859    0.00578
 55 H    -0.00713    0.00581    0.05424
 56 H     0.01508   -0.02074    0.05508
 57 H     0.00850   -0.00184    0.00533
 58 H     0.00878    0.00229    0.00153
 59 H    -0.01721    0.00239    0.01364
 60 H     0.00231   -0.02292    0.00240
 61 H    -0.00128   -0.01072    0.00564
 62 H     0.01089   -0.02982   -0.00233
 63 H    -0.00544   -0.00610    0.01404
 64 H    -0.00802   -0.00446   -0.00173
 65 H    -0.00634    0.00452   -0.00439
 66 O    -0.03548   -0.07533    0.06078
 67 O    -0.00909    0.03999   -0.00063
 68 O     0.00744   -0.02220    0.00503
 69 O    -0.05715   -0.01176    0.06218
 70 O     0.02246    0.01571    0.00063
 71 O    -0.00958   -0.02649   -0.00340
 72 O    -0.02129   -0.02729    0.01711
 73 O    -0.00379    0.00258    0.00166

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140648    1.479900   14.208321    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441332    3.690035   14.179458    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741487    1.479341   14.204449    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011979    3.693659   14.187139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287430    4.407922   16.355621    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021567    2.209163   16.356723    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701868    4.437957   16.258374    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437900    2.198578   16.283115    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729184    5.928252   14.191714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013774    8.147610   14.188982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294008    5.903626   14.209513    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578166    8.150667   14.180595    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578377    6.649113   16.268461    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288223    8.851808   16.292625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006004    6.648953   16.303071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297081    1.465905   14.196606    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578957    3.693905   14.186134    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163688    4.441297   16.244241    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.577630    2.201577   16.357543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157568    5.926111   14.180912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441800    8.145447   14.178305    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719662    8.880122   16.264537    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433372    6.661856   16.293565    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146285    8.874546   16.258477    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402476    1.728600   19.804414    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433378    2.913682   17.382175    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683208    2.459844   20.032746    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006204    4.623496   19.669755    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176667    4.578560   18.584703    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759604    3.831060   19.692373    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366567    4.755684   18.542652    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738987    1.531303   20.227696    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686072    3.112746   20.246548    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364483    6.046079   19.676042    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362474    6.947335   18.570303    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117551    6.791093   20.134434    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029934    8.956509   19.646683    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212225    8.947938   18.574557    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822689    8.307508   19.707535    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321497    9.257596   18.564304    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653335    5.913039   20.093077    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641852    7.635196   20.093253    ( 0.0000,  0.0000,  0.0000)
  66 O      7.619633    2.574934   19.620025    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027246    4.627084   19.576766    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376274    0.236121   19.561659    ( 0.0000,  0.0000,  0.0000)
  69 O      5.177268    2.332087   20.630896    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509636    6.905055   19.568310    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051417    8.910483   19.566601    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328457    4.708888   19.546080    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122381    6.774693   20.479117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:54  -4.82   +inf  -270.354368    3             
iter:   2  00:47:57  -4.45  -3.23  -270.350383    3             
iter:   3  00:49:00  -5.35  -3.33  -270.344045    2             
iter:   4  00:50:04  -6.45  -4.34  -270.343978    3             
iter:   5  00:51:07  -7.02  -4.69  -270.343917    2             
iter:   6  00:52:10  -7.43  -4.54  -270.343905    2             

Converged after 6 iterations.

Dipole moment: (42.348662, -10.083763, 0.075030) |e|*Ang

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

Kinetic:       -610.330967
Potential:     +456.883679
External:        +0.000000
XC:            -127.603525
Entropy (-ST):   -0.519514
Local:          +10.966665
--------------------------
Free energy:   -270.603662
Extrapolated:  -270.343905

Fermi level: -2.26481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52722    0.23310
  0   296     -2.48866    0.22591
  0   297     -2.35055    0.17552
  0   298     -2.03033    0.02187

  1   295     -2.59113    0.24079
  1   296     -2.54516    0.23572
  1   297     -2.44028    0.21313
  1   298     -2.36370    0.18222



Forces in eV/Ang:
  0 Cu    0.00246   -0.00308    0.03593
  1 Cu   -0.00717   -0.00176    0.04665
  2 Cu   -0.00041   -0.00517    0.03801
  3 Cu    0.00314    0.00074    0.02841
  4 Cu   -0.00855   -0.01850   -0.07439
  5 Cu   -0.00793    0.02542    0.06076
  6 Cu   -0.00791   -0.02331   -0.04151
  7 Cu   -0.01362   -0.00581   -0.05594
  8 Cu   -0.00554    0.00848    0.01562
  9 Cu    0.00068   -0.00058   -0.00813
 10 Cu    0.02610    0.01430    0.02657
 11 Cu    0.00528   -0.00265    0.01866
 12 Cu    0.02429   -0.01064    0.07165
 13 Cu    0.04881    0.00258    0.09116
 14 Cu    0.00702   -0.00070   -0.01683
 15 Cu    0.04219    0.00231   -0.01496
 16 Cu   -0.00024    0.00356    0.04710
 17 Cu    0.01142    0.00015    0.03836
 18 Cu    0.00506    0.00205    0.03293
 19 Cu   -0.00944    0.00036    0.03844
 20 Cu   -0.01460   -0.04538   -0.01400
 21 Cu   -0.00092    0.00754   -0.05828
 22 Cu   -0.02112    0.00546   -0.06660
 23 Cu    0.00073   -0.00042   -0.00410
 24 Cu    0.00119   -0.00378   -0.00431
 25 Cu   -0.00078   -0.02690    0.02863
 26 Cu   -0.00174   -0.00115   -0.00731
 27 Cu   -0.00551   -0.01757   -0.01229
 28 Cu    0.00257   -0.01707   -0.02076
 29 Cu    0.01262   -0.02849   -0.01018
 30 Cu    0.00007   -0.00005    0.04771
 31 Cu    0.00528   -0.00067    0.04530
 32 Cu    0.00742    0.00916   -0.06835
 33 Cu   -0.00319   -0.02450   -0.07585
 34 Cu   -0.00053    0.00367    0.00673
 35 Cu   -0.00196   -0.00015    0.00267
 36 Cu    0.01860    0.00798   -0.02278
 37 Cu    0.10190   -0.05210   -0.01117
 38 Cu   -0.00222    0.00455    0.03917
 39 Cu   -0.00053    0.00609    0.05190
 40 Cu   -0.01000   -0.00270   -0.07870
 41 Cu    0.00665   -0.00956   -0.06521
 42 Cu    0.00738    0.00324   -0.03835
 43 Cu   -0.00087    0.00375   -0.00516
 44 Cu    0.00344    0.00473   -0.00688
 45 Cu    0.01764    0.01301   -0.01450
 46 Cu    0.00446    0.00666   -0.01153
 47 Cu    0.00425   -0.00120   -0.02019
 48 H     0.02259    0.00089    0.03315
 49 H    -0.34275    0.13146   -0.45941
 50 H     0.13995    0.08384    0.00441
 51 H    -0.00311    0.00748    0.00345
 52 H    -0.00112    0.01132    0.00415
 53 H    -0.04565   -0.03217   -0.00847
 54 H    -0.01227   -0.02847    0.00799
 55 H    -0.01221   -0.00050    0.05057
 56 H     0.00957   -0.01599    0.05249
 57 H     0.00722    0.00034    0.00460
 58 H     0.00887    0.00211    0.00119
 59 H    -0.01648    0.00257    0.01321
 60 H    -0.00038   -0.02310    0.00200
 61 H    -0.00135   -0.01084    0.00428
 62 H     0.01138   -0.02932   -0.00280
 63 H    -0.00526   -0.00649    0.01208
 64 H    -0.00801   -0.00394   -0.00186
 65 H    -0.00647    0.00468   -0.00473
 66 O     0.01170   -0.03417    0.02459
 67 O    -0.00885    0.04099   -0.00079
 68 O     0.00730   -0.02248    0.00622
 69 O    -0.04688   -0.00883    0.07045
 70 O     0.02326    0.01247    0.00000
 71 O    -0.00570   -0.02698   -0.00305
 72 O    -0.02737   -0.03810    0.01328
 73 O    -0.00580    0.00152    0.00175

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140618    1.479916   14.208444    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441318    3.690002   14.179453    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741633    1.479384   14.204623    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012035    3.693601   14.187338    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287641    4.407659   16.356240    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021914    2.209110   16.357338    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701957    4.437868   16.258350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438175    2.198531   16.283086    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729184    5.928214   14.191714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013780    8.147549   14.188996    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294007    5.903434   14.209709    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578151    8.150632   14.180594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578335    6.648963   16.268444    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288234    8.851687   16.292587    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006093    6.648710   16.303071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297077    1.465899   14.196680    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578941    3.693873   14.186172    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163775    4.441266   16.244192    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578103    2.201295   16.357618    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157560    5.926089   14.180923    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441824    8.145434   14.178297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719760    8.880142   16.264515    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433396    6.661807   16.293554    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146313    8.874490   16.258406    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402105    1.729006   19.804205    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433536    2.913857   17.381319    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683829    2.460234   20.032502    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006239    4.623396   19.669719    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176670    4.578361   18.584634    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759252    3.831155   19.692299    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366526    4.755832   18.542649    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738915    1.531273   20.227669    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686113    3.112528   20.246518    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364490    6.046396   19.676033    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362508    6.947679   18.570246    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117527    6.791181   20.134340    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029956    8.956509   19.646701    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212135    8.947809   18.574517    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822691    8.307688   19.707469    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321609    9.257780   18.564310    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653417    5.912953   20.092977    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641790    7.635130   20.093167    ( 0.0000,  0.0000,  0.0000)
  66 O      7.618743    2.574436   19.620605    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027235    4.627058   19.576667    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376333    0.236289   19.561611    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176764    2.331903   20.630989    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509695    6.905472   19.568249    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051327    8.910301   19.566512    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328367    4.709023   19.546163    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122424    6.774659   20.479012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:23  -5.17   +inf  -270.348296    3             
iter:   2  00:57:26  -4.95  -3.45  -270.346714    2             
iter:   3  00:58:30  -5.78  -3.59  -270.344798    2             
iter:   4  00:59:33  -5.92  -4.23  -270.344560    3             
iter:   5  01:00:36  -7.30  -4.51  -270.344567    2             
iter:   6  01:01:40  -6.82  -4.49  -270.344614    2             
iter:   7  01:02:43  -7.54  -4.80  -270.344581    2             

Converged after 7 iterations.

Dipole moment: (42.382755, -10.057634, 0.073538) |e|*Ang

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

Kinetic:       -610.429263
Potential:     +456.991334
External:        +0.000000
XC:            -127.610475
Entropy (-ST):   -0.519476
Local:          +10.963562
--------------------------
Free energy:   -270.604319
Extrapolated:  -270.344581

Fermi level: -2.26535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52773    0.23309
  0   296     -2.48916    0.22591
  0   297     -2.35100    0.17548
  0   298     -2.03104    0.02190

  1   295     -2.59168    0.24079
  1   296     -2.54570    0.23572
  1   297     -2.44090    0.21316
  1   298     -2.36430    0.18225



Forces in eV/Ang:
  0 Cu    0.00251   -0.00323    0.03785
  1 Cu   -0.00717   -0.00181    0.04846
  2 Cu   -0.00040   -0.00530    0.03992
  3 Cu    0.00315    0.00076    0.03013
  4 Cu   -0.00848   -0.01850   -0.07284
  5 Cu   -0.00784    0.02531    0.06232
  6 Cu   -0.00803   -0.02327   -0.04006
  7 Cu   -0.01369   -0.00608   -0.05450
  8 Cu   -0.00494    0.00796    0.01493
  9 Cu    0.00101   -0.00049   -0.00781
 10 Cu    0.02586    0.01387    0.02640
 11 Cu    0.00539   -0.00259    0.01884
 12 Cu    0.02404   -0.00732    0.07114
 13 Cu    0.04640    0.00118    0.09109
 14 Cu    0.00734   -0.00086   -0.01299
 15 Cu    0.04195    0.00240   -0.01091
 16 Cu   -0.00026    0.00367    0.04895
 17 Cu    0.01143    0.00022    0.04028
 18 Cu    0.00506    0.00217    0.03482
 19 Cu   -0.00948    0.00044    0.04040
 20 Cu   -0.01462   -0.04566   -0.01255
 21 Cu   -0.00086    0.00771   -0.05669
 22 Cu   -0.02120    0.00578   -0.06524
 23 Cu    0.00088   -0.00047   -0.00381
 24 Cu    0.00125   -0.00396   -0.00397
 25 Cu   -0.00081   -0.02645    0.02819
 26 Cu   -0.00170   -0.00141   -0.00700
 27 Cu   -0.00514   -0.01725   -0.00825
 28 Cu    0.00283   -0.01699   -0.01738
 29 Cu    0.01235   -0.02789   -0.00674
 30 Cu    0.00002   -0.00017    0.04952
 31 Cu    0.00528   -0.00070    0.04713
 32 Cu    0.00748    0.00892   -0.06690
 33 Cu   -0.00314   -0.02457   -0.07462
 34 Cu   -0.00042    0.00354    0.00736
 35 Cu   -0.00209   -0.00015    0.00324
 36 Cu    0.01868    0.00752   -0.01852
 37 Cu    0.10350   -0.05312   -0.01086
 38 Cu   -0.00220    0.00466    0.04102
 39 Cu   -0.00050    0.00614    0.05387
 40 Cu   -0.00993   -0.00279   -0.07726
 41 Cu    0.00661   -0.00969   -0.06382
 42 Cu    0.00738    0.00351   -0.03723
 43 Cu   -0.00094    0.00389   -0.00503
 44 Cu    0.00349    0.00485   -0.00655
 45 Cu    0.01780    0.01244   -0.01084
 46 Cu    0.00466    0.00691   -0.00837
 47 Cu    0.00449   -0.00162   -0.01618
 48 H     0.03191   -0.02324    0.03995
 49 H    -0.34293    0.13099   -0.45472
 50 H     0.09393    0.07226    0.02715
 51 H    -0.00289    0.00770    0.00334
 52 H    -0.00134    0.01178    0.00376
 53 H    -0.04113   -0.02505   -0.00930
 54 H    -0.01237   -0.02853    0.01082
 55 H    -0.01741   -0.00707    0.04675
 56 H     0.00346   -0.01052    0.04960
 57 H     0.00577    0.00254    0.00402
 58 H     0.00894    0.00185    0.00132
 59 H    -0.01554    0.00278    0.01292
 60 H    -0.00312   -0.02321    0.00176
 61 H    -0.00133   -0.01083    0.00310
 62 H     0.01173   -0.02874   -0.00306
 63 H    -0.00522   -0.00678    0.01034
 64 H    -0.00802   -0.00343   -0.00183
 65 H    -0.00657    0.00494   -0.00491
 66 O     0.06320    0.00910   -0.01464
 67 O    -0.00794    0.04184   -0.00141
 68 O     0.00711   -0.02241    0.00693
 69 O    -0.03488   -0.00635    0.07904
 70 O     0.02350    0.00919   -0.00133
 71 O    -0.00124   -0.02702   -0.00296
 72 O    -0.03267   -0.04820    0.00882
 73 O    -0.00789    0.00053    0.00229

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140582    1.479936   14.208599    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441301    3.689961   14.179446    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741819    1.479438   14.204844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012108    3.693528   14.187593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287912    4.407331   16.357024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022348    2.209037   16.358117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702071    4.437754   16.258323    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438526    2.198472   16.283053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729184    5.928164   14.191714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013789    8.147471   14.189014    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294005    5.903189   14.209958    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578131    8.150587   14.180593    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578283    6.648771   16.268428    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288249    8.851532   16.292543    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006206    6.648401   16.303075    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297072    1.465892   14.196776    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578922    3.693832   14.186222    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163888    4.441226   16.244135    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578714    2.200932   16.357708    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157549    5.926061   14.180936    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441854    8.145418   14.178288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719885    8.880164   16.264490    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433427    6.661746   16.293543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146350    8.874417   16.258320    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401677    1.729402   19.803973    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433731    2.914085   17.380225    ( 0.0000,  0.0000,  0.0000)
  50 H      6.684418    2.460685   20.032298    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006285    4.623270   19.669671    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176673    4.578107   18.584543    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758819    3.831310   19.692201    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366473    4.756021   18.542658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738798    1.531202   20.227618    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686138    3.112271   20.246469    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364491    6.046812   19.676020    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362553    6.948120   18.570173    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117498    6.791296   20.134219    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029970    8.956509   19.646724    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212020    8.947643   18.574461    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822698    8.307921   19.707382    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321753    9.258013   18.564309    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653521    5.912845   20.092849    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641710    7.635046   20.093055    ( 0.0000,  0.0000,  0.0000)
  66 O      7.617810    2.573990   19.621184    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027221    4.627030   19.576542    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376408    0.236502   19.561556    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176155    2.331681   20.631153    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509778    6.905993   19.568172    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051230    8.910063   19.566401    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328221    4.709146   19.546255    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122472    6.774611   20.478878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:53  -5.60   +inf  -270.345645    3             
iter:   2  01:06:57  -6.21  -3.99  -270.345424    3             
iter:   3  01:08:00  -6.73  -4.09  -270.345399    2             
iter:   4  01:09:03  -6.60  -4.31  -270.345319    3             
iter:   5  01:10:07  -6.84  -4.53  -270.345259    2             
iter:   6  01:11:10  -7.24  -4.70  -270.345263    2             
iter:   7  01:12:13  -7.20  -4.87  -270.345299    2             
iter:   8  01:13:16  -8.43  -4.84  -270.345287    2             

Converged after 8 iterations.

Dipole moment: (42.414542, -10.022931, 0.072409) |e|*Ang

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

Kinetic:       -610.277537
Potential:     +456.874663
External:        +0.000000
XC:            -127.642581
Entropy (-ST):   -0.519465
Local:          +10.959900
--------------------------
Free energy:   -270.605019
Extrapolated:  -270.345287

Fermi level: -2.26601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52837    0.23309
  0   296     -2.48979    0.22590
  0   297     -2.35159    0.17545
  0   298     -2.03184    0.02193

  1   295     -2.59238    0.24079
  1   296     -2.54635    0.23572
  1   297     -2.44157    0.21316
  1   298     -2.36500    0.18227



Forces in eV/Ang:
  0 Cu    0.00246   -0.00355    0.03822
  1 Cu   -0.00720   -0.00184    0.04887
  2 Cu   -0.00040   -0.00559    0.04029
  3 Cu    0.00307    0.00073    0.03047
  4 Cu   -0.00834   -0.01848   -0.07156
  5 Cu   -0.00786    0.02535    0.06337
  6 Cu   -0.00807   -0.02320   -0.03872
  7 Cu   -0.01367   -0.00618   -0.05349
  8 Cu   -0.00441    0.00779    0.01351
  9 Cu    0.00129   -0.00061   -0.00816
 10 Cu    0.02573    0.01387    0.02554
 11 Cu    0.00578   -0.00286    0.01851
 12 Cu    0.02381   -0.00530    0.07002
 13 Cu    0.04476   -0.00004    0.09125
 14 Cu    0.00830   -0.00214   -0.01024
 15 Cu    0.04170    0.00264   -0.00705
 16 Cu   -0.00021    0.00393    0.04939
 17 Cu    0.01153    0.00030    0.04063
 18 Cu    0.00499    0.00242    0.03520
 19 Cu   -0.00953    0.00054    0.04069
 20 Cu   -0.01451   -0.04603   -0.01182
 21 Cu   -0.00063    0.00768   -0.05561
 22 Cu   -0.02131    0.00595   -0.06438
 23 Cu    0.00110   -0.00089   -0.00448
 24 Cu    0.00157   -0.00393   -0.00452
 25 Cu   -0.00069   -0.02643    0.02684
 26 Cu   -0.00175   -0.00147   -0.00758
 27 Cu   -0.00497   -0.01711   -0.00622
 28 Cu    0.00326   -0.01542   -0.01410
 29 Cu    0.01239   -0.02752   -0.00464
 30 Cu    0.00005   -0.00045    0.04991
 31 Cu    0.00538   -0.00075    0.04756
 32 Cu    0.00759    0.00881   -0.06592
 33 Cu   -0.00320   -0.02463   -0.07371
 34 Cu   -0.00021    0.00386    0.00771
 35 Cu   -0.00234   -0.00043    0.00347
 36 Cu    0.01810    0.00571   -0.01563
 37 Cu    0.10436   -0.05386   -0.00964
 38 Cu   -0.00218    0.00489    0.04145
 39 Cu   -0.00054    0.00624    0.05417
 40 Cu   -0.01000   -0.00285   -0.07683
 41 Cu    0.00657   -0.00978   -0.06350
 42 Cu    0.00726    0.00363   -0.03689
 43 Cu   -0.00119    0.00363   -0.00593
 44 Cu    0.00341    0.00521   -0.00716
 45 Cu    0.01849    0.01279   -0.00816
 46 Cu    0.00491    0.00708   -0.00716
 47 Cu    0.00423   -0.00107   -0.01304
 48 H     0.03931   -0.04424    0.04627
 49 H    -0.34321    0.13015   -0.44826
 50 H     0.04943    0.06047    0.04917
 51 H    -0.00281    0.00779    0.00352
 52 H    -0.00140    0.01214    0.00334
 53 H    -0.03761   -0.02002   -0.00972
 54 H    -0.01266   -0.02900    0.01349
 55 H    -0.02201   -0.01301    0.04328
 56 H    -0.00269   -0.00483    0.04673
 57 H     0.00434    0.00429    0.00374
 58 H     0.00889    0.00150    0.00148
 59 H    -0.01464    0.00299    0.01295
 60 H    -0.00566   -0.02319    0.00173
 61 H    -0.00107   -0.01054    0.00174
 62 H     0.01181   -0.02822   -0.00299
 63 H    -0.00540   -0.00676    0.00856
 64 H    -0.00797   -0.00292   -0.00156
 65 H    -0.00656    0.00522   -0.00480
 66 O     0.11441    0.05157   -0.05340
 67 O    -0.00637    0.04213   -0.00078
 68 O     0.00701   -0.02248    0.00853
 69 O    -0.02258   -0.00478    0.08722
 70 O     0.02302    0.00573   -0.00081
 71 O     0.00328   -0.02618   -0.00123
 72 O    -0.03623   -0.05605    0.00558
 73 O    -0.00963   -0.00028    0.00367

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140539    1.479961   14.208790    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441281    3.689908   14.179438    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742054    1.479506   14.205120    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012200    3.693435   14.187915    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288252    4.406932   16.358005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022884    2.208939   16.359094    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702218    4.437607   16.258300    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438968    2.198398   16.283025    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729186    5.928100   14.191714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013801    8.147372   14.189037    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294004    5.902880   14.210268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578106    8.150530   14.180591    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578219    6.648531   16.268417    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288269    8.851339   16.292496    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006347    6.648013   16.303090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297066    1.465883   14.196899    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578896    3.693780   14.186287    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164031    4.441171   16.244076    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579491    2.200468   16.357816    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157535    5.926026   14.180952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441892    8.145400   14.178277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720045    8.880191   16.264468    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433468    6.661669   16.293535    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146398    8.874324   16.258221    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401194    1.729746   19.803727    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433969    2.914375   17.378851    ( 0.0000,  0.0000,  0.0000)
  50 H      6.684883    2.461186   20.032185    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006345    4.623112   19.669612    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176675    4.577790   18.584425    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758296    3.831549   19.692072    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366405    4.756257   18.542687    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738615    1.531070   20.227532    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686133    3.111980   20.246393    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364485    6.047351   19.676001    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362610    6.948675   18.570080    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117466    6.791443   20.134066    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029969    8.956506   19.646751    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211874    8.947434   18.574383    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822709    8.308218   19.707272    ( 0.0000,  0.0000,  0.0000)
  63 H      1.321934    9.258307   18.564297    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653653    5.912713   20.092688    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641607    7.634943   20.092913    ( 0.0000,  0.0000,  0.0000)
  66 O      7.616926    2.573694   19.621685    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027207    4.627000   19.576386    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376502    0.236770   19.561497    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175447    2.331418   20.631419    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509887    6.906631   19.568076    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051133    8.909758   19.566268    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327999    4.709239   19.546350    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122520    6.774545   20.478712    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:22  -5.38   +inf  -270.346416    3             
iter:   2  01:16:26  -6.28  -3.95  -270.346157    3             
iter:   3  01:17:29  -6.37  -4.31  -270.346105    3             
iter:   4  01:18:32  -7.11  -4.31  -270.346112    2             
iter:   5  01:19:36  -6.87  -4.53  -270.346059    2             
iter:   6  01:20:39  -7.49  -4.80  -270.346060    2             

Converged after 6 iterations.

Dipole moment: (42.438679, -9.979358, 0.072223) |e|*Ang

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

Kinetic:       -610.246028
Potential:     +456.856318
External:        +0.000000
XC:            -127.660815
Entropy (-ST):   -0.519519
Local:          +10.964224
--------------------------
Free energy:   -270.605820
Extrapolated:  -270.346060

Fermi level: -2.26656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52904    0.23311
  0   296     -2.49042    0.22591
  0   297     -2.35215    0.17545
  0   298     -2.03239    0.02193

  1   295     -2.59296    0.24079
  1   296     -2.54693    0.23572
  1   297     -2.44198    0.21312
  1   298     -2.36550    0.18224



Forces in eV/Ang:
  0 Cu    0.00243   -0.00317    0.03748
  1 Cu   -0.00718   -0.00175    0.04837
  2 Cu   -0.00039   -0.00528    0.03958
  3 Cu    0.00316    0.00063    0.03003
  4 Cu   -0.00771   -0.01874   -0.07090
  5 Cu   -0.00748    0.02607    0.06393
  6 Cu   -0.00859   -0.02315   -0.03820
  7 Cu   -0.01385   -0.00565   -0.05306
  8 Cu   -0.00288    0.00733    0.01155
  9 Cu    0.00198   -0.00043   -0.00871
 10 Cu    0.02486    0.01339    0.02335
 11 Cu    0.00451   -0.00241    0.01537
 12 Cu    0.02263   -0.00027    0.05894
 13 Cu    0.04086   -0.00064    0.08002
 14 Cu    0.00590    0.00052   -0.01540
 15 Cu    0.04130    0.00225   -0.01311
 16 Cu   -0.00027    0.00382    0.04875
 17 Cu    0.01130    0.00023    0.03982
 18 Cu    0.00507    0.00216    0.03454
 19 Cu   -0.00929    0.00038    0.04000
 20 Cu   -0.01462   -0.04645   -0.01160
 21 Cu   -0.00023    0.00696   -0.05499
 22 Cu   -0.02197    0.00562   -0.06430
 23 Cu    0.00101   -0.00056   -0.00397
 24 Cu    0.00137   -0.00407   -0.00453
 25 Cu   -0.00094   -0.02466    0.02496
 26 Cu   -0.00161   -0.00172   -0.00749
 27 Cu   -0.00303   -0.01572   -0.00950
 28 Cu    0.00311   -0.01880   -0.01998
 29 Cu    0.01072   -0.02513   -0.00862
 30 Cu    0.00007   -0.00036    0.04923
 31 Cu    0.00528   -0.00069    0.04682
 32 Cu    0.00754    0.00926   -0.06588
 33 Cu   -0.00330   -0.02496   -0.07393
 34 Cu   -0.00050    0.00289    0.00553
 35 Cu   -0.00171    0.00003    0.00158
 36 Cu    0.02070    0.00858   -0.02033
 37 Cu    0.10044   -0.05104   -0.01632
 38 Cu   -0.00218    0.00470    0.04058
 39 Cu   -0.00053    0.00610    0.05322
 40 Cu   -0.01015   -0.00257   -0.07752
 41 Cu    0.00685   -0.00960   -0.06404
 42 Cu    0.00746    0.00319   -0.03723
 43 Cu   -0.00082    0.00412   -0.00545
 44 Cu    0.00377    0.00536   -0.00643
 45 Cu    0.01724    0.01001   -0.01288
 46 Cu    0.00494    0.00728   -0.00978
 47 Cu    0.00615   -0.00407   -0.01744
 48 H     0.04439   -0.06271    0.05215
 49 H    -0.34221    0.12889   -0.44299
 50 H     0.01070    0.05119    0.06914
 51 H    -0.00318    0.00771    0.00346
 52 H    -0.00179    0.01173    0.00237
 53 H    -0.03601   -0.01589   -0.00915
 54 H    -0.01299   -0.02807    0.01651
 55 H    -0.02619   -0.01705    0.04113
 56 H    -0.00835   -0.00123    0.04450
 57 H     0.00405    0.00686    0.00333
 58 H     0.00954    0.00309    0.00095
 59 H    -0.01445    0.00357    0.01266
 60 H    -0.00800   -0.02348    0.00151
 61 H    -0.00145   -0.01153   -0.00022
 62 H     0.01174   -0.02736   -0.00317
 63 H    -0.00483   -0.00626    0.00732
 64 H    -0.00796   -0.00260   -0.00197
 65 H    -0.00692    0.00538   -0.00548
 66 O     0.13245    0.06362   -0.06602
 67 O    -0.00865    0.04038    0.00155
 68 O     0.00666   -0.02053    0.01006
 69 O    -0.02455   -0.00265    0.09135
 70 O     0.02908    0.00731    0.00066
 71 O     0.00355   -0.02992    0.00095
 72 O    -0.04209   -0.05643    0.00262
 73 O    -0.00943   -0.00101    0.00146

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140491    1.479990   14.209020    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441260    3.689842   14.179425    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742342    1.479589   14.205454    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012314    3.693320   14.188307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288673    4.406461   16.359192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023529    2.208807   16.360272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702398    4.437428   16.258267    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439515    2.198306   16.282987    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729189    5.928020   14.191714    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013816    8.147249   14.189064    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294002    5.902502   14.210646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578075    8.150458   14.180588    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578147    6.648237   16.268403    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288296    8.851092   16.292433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006519    6.647540   16.303105    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297060    1.465871   14.197050    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578865    3.693715   14.186365    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164216    4.441105   16.244001    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580458    2.199893   16.357931    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157518    5.925984   14.180970    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441941    8.145380   14.178263    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720243    8.880215   16.264438    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433520    6.661576   16.293525    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146463    8.874201   16.258098    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400659    1.729986   19.803478    ( 0.0000,  0.0000,  0.0000)
  49 H      6.434253    2.914741   17.377149    ( 0.0000,  0.0000,  0.0000)
  50 H      6.685120    2.461729   20.032228    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006420    4.622918   19.669537    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176676    4.577398   18.584274    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757671    3.831891   19.691909    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366316    4.756550   18.542746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738347    1.530858   20.227404    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686079    3.111655   20.246283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364469    6.048039   19.675974    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362684    6.949367   18.569963    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117430    6.791627   20.133877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029946    8.956499   19.646783    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211693    8.947170   18.574274    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822725    8.308592   19.707134    ( 0.0000,  0.0000,  0.0000)
  63 H      1.322159    9.258671   18.564269    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653816    5.912552   20.092488    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641479    7.634817   20.092734    ( 0.0000,  0.0000,  0.0000)
  66 O      7.616141    2.573596   19.622066    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027187    4.626965   19.576200    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376615    0.237105   19.561436    ( 0.0000,  0.0000,  0.0000)
  69 O      5.174615    2.331110   20.631816    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510044    6.907409   19.567961    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051036    8.909368   19.566115    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327675    4.709294   19.546443    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122569    6.774455   20.478506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:04  -5.14   +inf  -270.349412    3             
iter:   2  01:28:07  -5.17  -3.56  -270.348204    3             
iter:   3  01:29:11  -5.97  -3.66  -270.347167    2             
iter:   4  01:30:14  -6.36  -4.25  -270.347099    3             
iter:   5  01:31:17  -6.70  -4.53  -270.347034    2             
iter:   6  01:32:21  -7.50  -4.60  -270.347033    2             

Converged after 6 iterations.

Dipole moment: (42.452227, -9.923115, 0.071517) |e|*Ang

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

Kinetic:       -610.111934
Potential:     +456.747801
External:        +0.000000
XC:            -127.685662
Entropy (-ST):   -0.519571
Local:          +10.962548
--------------------------
Free energy:   -270.606818
Extrapolated:  -270.347033

Fermi level: -2.26736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52987    0.23311
  0   296     -2.49125    0.22592
  0   297     -2.35294    0.17544
  0   298     -2.03318    0.02193

  1   295     -2.59387    0.24080
  1   296     -2.54777    0.23572
  1   297     -2.44271    0.21310
  1   298     -2.36626    0.18222



Forces in eV/Ang:
  0 Cu    0.00251   -0.00301    0.03650
  1 Cu   -0.00716   -0.00168    0.04745
  2 Cu   -0.00046   -0.00511    0.03856
  3 Cu    0.00318    0.00068    0.02917
  4 Cu   -0.00741   -0.01872   -0.07050
  5 Cu   -0.00727    0.02645    0.06425
  6 Cu   -0.00879   -0.02316   -0.03815
  7 Cu   -0.01384   -0.00555   -0.05288
  8 Cu   -0.00130    0.00656    0.00989
  9 Cu    0.00227    0.00011   -0.00870
 10 Cu    0.02352    0.01258    0.02183
 11 Cu    0.00397   -0.00203    0.01461
 12 Cu    0.02149    0.00337    0.05303
 13 Cu    0.03830   -0.00133    0.07577
 14 Cu    0.00648    0.00080   -0.01550
 15 Cu    0.04053    0.00197   -0.01241
 16 Cu   -0.00029    0.00368    0.04780
 17 Cu    0.01121    0.00018    0.03882
 18 Cu    0.00516    0.00197    0.03360
 19 Cu   -0.00921    0.00031    0.03904
 20 Cu   -0.01467   -0.04682   -0.01145
 21 Cu   -0.00010    0.00661   -0.05451
 22 Cu   -0.02209    0.00547   -0.06415
 23 Cu    0.00054   -0.00036   -0.00347
 24 Cu    0.00138   -0.00460   -0.00431
 25 Cu   -0.00092   -0.02281    0.02347
 26 Cu   -0.00129   -0.00217   -0.00697
 27 Cu   -0.00199   -0.01472   -0.01003
 28 Cu    0.00359   -0.01835   -0.01906
 29 Cu    0.00983   -0.02347   -0.00886
 30 Cu    0.00005   -0.00022    0.04831
 31 Cu    0.00524   -0.00063    0.04583
 32 Cu    0.00752    0.00947   -0.06577
 33 Cu   -0.00339   -0.02498   -0.07405
 34 Cu   -0.00012    0.00237    0.00590
 35 Cu   -0.00115    0.00020    0.00213
 36 Cu    0.02052    0.00831   -0.02080
 37 Cu    0.09670   -0.04906   -0.01592
 38 Cu   -0.00225    0.00453    0.03961
 39 Cu   -0.00052    0.00607    0.05210
 40 Cu   -0.01007   -0.00259   -0.07777
 41 Cu    0.00684   -0.00968   -0.06435
 42 Cu    0.00738    0.00310   -0.03751
 43 Cu   -0.00029    0.00437   -0.00513
 44 Cu    0.00375    0.00537   -0.00563
 45 Cu    0.01709    0.00872   -0.01291
 46 Cu    0.00528    0.00774   -0.01124
 47 Cu    0.00672   -0.00505   -0.01708
 48 H     0.04624   -0.07212    0.05543
 49 H    -0.34154    0.12726   -0.43533
 50 H    -0.01695    0.04363    0.08334
 51 H    -0.00397    0.00752    0.00382
 52 H    -0.00185    0.01141    0.00162
 53 H    -0.03595   -0.01556   -0.00854
 54 H    -0.01385   -0.02816    0.01883
 55 H    -0.02868   -0.01931    0.04006
 56 H    -0.01344    0.00252    0.04273
 57 H     0.00390    0.00802    0.00337
 58 H     0.00995    0.00407    0.00092
 59 H    -0.01419    0.00397    0.01281
 60 H    -0.00944   -0.02375    0.00158
 61 H    -0.00132   -0.01206   -0.00206
 62 H     0.01139   -0.02690   -0.00285
 63 H    -0.00462   -0.00557    0.00620
 64 H    -0.00793   -0.00231   -0.00207
 65 H    -0.00705    0.00545   -0.00570
 66 O     0.15923    0.08289   -0.08582
 67 O    -0.00889    0.03786    0.00417
 68 O     0.00597   -0.01890    0.01261
 69 O    -0.01807   -0.00161    0.09498
 70 O     0.03276    0.00751    0.00300
 71 O     0.00543   -0.03123    0.00426
 72 O    -0.04479   -0.05465    0.00066
 73 O    -0.00921   -0.00152    0.00129

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140442    1.480022   14.209290    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441238    3.689763   14.179407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742689    1.479687   14.205852    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012450    3.693180   14.188780    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289184    4.405913   16.360606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024294    2.208634   16.361677    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702617    4.437213   16.258223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440184    2.198193   16.282938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729191    5.927922   14.191716    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013835    8.147095   14.189098    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293999    5.902046   14.211098    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578038    8.150368   14.180585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578068    6.647883   16.268385    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288331    8.850784   16.292351    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006723    6.646968   16.303121    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297055    1.465854   14.197235    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578830    3.693636   14.186460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164450    4.441027   16.243905    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581637    2.199190   16.358053    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157498    5.925934   14.180993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442001    8.145358   14.178249    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720483    8.880235   16.264396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433586    6.661464   16.293506    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146548    8.874042   16.257946    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400067    1.730080   19.803235    ( 0.0000,  0.0000,  0.0000)
  49 H      6.434588    2.915195   17.375067    ( 0.0000,  0.0000,  0.0000)
  50 H      6.685022    2.462302   20.032492    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006510    4.622681   19.669447    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176674    4.576919   18.584082    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756922    3.832356   19.691709    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366201    4.756907   18.542848    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737971    1.530545   20.227227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685955    3.111301   20.246131    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364442    6.048902   19.675938    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362777    6.950223   18.569818    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117388    6.791858   20.133645    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029893    8.956486   19.646821    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211471    8.946841   18.574124    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822749    8.309054   19.706964    ( 0.0000,  0.0000,  0.0000)
  63 H      1.322436    9.259120   18.564219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654015    5.912359   20.092242    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641318    7.634665   20.092511    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615544    2.573785   19.622254    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027158    4.626918   19.575987    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376749    0.237526   19.561381    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173654    2.330752   20.632382    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510267    6.908351   19.567831    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050945    8.908871   19.565946    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327222    4.709311   19.546529    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122619    6.774337   20.478251    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:33  -5.18   +inf  -270.349973    3             
iter:   2  01:37:37  -5.38  -3.64  -270.349154    2             
iter:   3  01:38:40  -6.11  -3.77  -270.348492    2             
iter:   4  01:39:43  -6.12  -4.21  -270.348355    3             
iter:   5  01:40:47  -7.18  -4.65  -270.348322    2             
iter:   6  01:41:50  -7.08  -4.56  -270.348330    2             
iter:   7  01:42:54  -7.55  -4.85  -270.348350    2             

Converged after 7 iterations.

Dipole moment: (42.450641, -9.851257, 0.070394) |e|*Ang

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

Kinetic:       -610.159367
Potential:     +456.800111
External:        +0.000000
XC:            -127.685564
Entropy (-ST):   -0.519555
Local:          +10.956247
--------------------------
Free energy:   -270.608128
Extrapolated:  -270.348350

Fermi level: -2.26770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53023    0.23312
  0   296     -2.49160    0.22592
  0   297     -2.35323    0.17542
  0   298     -2.03369    0.02196

  1   295     -2.59425    0.24081
  1   296     -2.54808    0.23572
  1   297     -2.44309    0.21311
  1   298     -2.36667    0.18225



Forces in eV/Ang:
  0 Cu    0.00271   -0.00330    0.03891
  1 Cu   -0.00715   -0.00190    0.04953
  2 Cu   -0.00052   -0.00526    0.04107
  3 Cu    0.00313    0.00083    0.03134
  4 Cu   -0.00750   -0.01872   -0.06915
  5 Cu   -0.00728    0.02617    0.06585
  6 Cu   -0.00875   -0.02322   -0.03700
  7 Cu   -0.01397   -0.00615   -0.05184
  8 Cu   -0.00045    0.00591    0.00657
  9 Cu    0.00271    0.00011   -0.00977
 10 Cu    0.02320    0.01221    0.01961
 11 Cu    0.00511   -0.00231    0.01473
 12 Cu    0.02112    0.00834    0.04929
 13 Cu    0.03552   -0.00337    0.07441
 14 Cu    0.00825   -0.00089   -0.01172
 15 Cu    0.03995    0.00257   -0.00727
 16 Cu   -0.00027    0.00371    0.05017
 17 Cu    0.01130    0.00030    0.04142
 18 Cu    0.00507    0.00216    0.03596
 19 Cu   -0.00937    0.00050    0.04163
 20 Cu   -0.01463   -0.04735   -0.01028
 21 Cu   -0.00016    0.00708   -0.05302
 22 Cu   -0.02192    0.00620   -0.06304
 23 Cu    0.00084   -0.00072   -0.00513
 24 Cu    0.00165   -0.00487   -0.00611
 25 Cu   -0.00076   -0.02286    0.02096
 26 Cu   -0.00103   -0.00252   -0.00888
 27 Cu   -0.00167   -0.01503   -0.00665
 28 Cu    0.00458   -0.01624   -0.01515
 29 Cu    0.01001   -0.02342   -0.00624
 30 Cu   -0.00008   -0.00034    0.05057
 31 Cu    0.00528   -0.00074    0.04809
 32 Cu    0.00787    0.00906   -0.06447
 33 Cu   -0.00326   -0.02521   -0.07320
 34 Cu    0.00057    0.00311    0.00684
 35 Cu   -0.00180   -0.00027    0.00333
 36 Cu    0.01956    0.00579   -0.01679
 37 Cu    0.10003   -0.05127   -0.01698
 38 Cu   -0.00218    0.00468    0.04206
 39 Cu   -0.00045    0.00613    0.05471
 40 Cu   -0.00984   -0.00277   -0.07660
 41 Cu    0.00659   -0.00994   -0.06353
 42 Cu    0.00726    0.00374   -0.03705
 43 Cu   -0.00053    0.00431   -0.00719
 44 Cu    0.00358    0.00554   -0.00781
 45 Cu    0.01797    0.00870   -0.00962
 46 Cu    0.00565    0.00752   -0.00951
 47 Cu    0.00643   -0.00476   -0.01271
 48 H     0.04649   -0.07226    0.05644
 49 H    -0.34223    0.12578   -0.42428
 50 H    -0.02918    0.03768    0.08907
 51 H    -0.00592    0.00789    0.00414
 52 H    -0.00215    0.01255    0.00177
 53 H    -0.03530   -0.01975   -0.00794
 54 H    -0.01440   -0.02938    0.01976
 55 H    -0.02809   -0.01866    0.04055
 56 H    -0.01726    0.00624    0.04185
 57 H     0.00396    0.00658    0.00294
 58 H     0.01013    0.00271    0.00219
 59 H    -0.01304    0.00389    0.01314
 60 H    -0.00991   -0.02397    0.00154
 61 H    -0.00065   -0.01152   -0.00321
 62 H     0.01137   -0.02725   -0.00253
 63 H    -0.00491   -0.00565    0.00584
 64 H    -0.00832   -0.00201   -0.00193
 65 H    -0.00697    0.00536   -0.00533
 66 O     0.18401    0.09385   -0.10260
 67 O    -0.00437    0.03885    0.00361
 68 O     0.00631   -0.01843    0.01229
 69 O    -0.00300   -0.00585    0.09241
 70 O     0.02527    0.00401    0.00089
 71 O     0.00806   -0.02620    0.00608
 72 O    -0.03540   -0.05062   -0.00197
 73 O    -0.01117   -0.00137    0.00417

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140392    1.480058   14.209601    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441216    3.689668   14.179378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743107    1.479803   14.206319    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012619    3.693009   14.189353    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289805    4.405290   16.362283    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025191    2.208405   16.363349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702892    4.436948   16.258176    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440997    2.198055   16.282894    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729194    5.927801   14.191713    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013860    8.146904   14.189132    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293997    5.901496   14.211634    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577995    8.150253   14.180575    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577980    6.647455   16.268373    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288381    8.850409   16.292260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006968    6.646280   16.303146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297052    1.465832   14.197463    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578786    3.693538   14.186580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164740    4.440924   16.243799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583087    2.198324   16.358180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157475    5.925873   14.181014    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442075    8.145334   14.178227    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720779    8.880246   16.264351    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433671    6.661330   16.293482    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146657    8.873839   16.257774    ( 0.0000,  0.0000,  0.0000)
  48 H      0.399404    1.730001   19.803001    ( 0.0000,  0.0000,  0.0000)
  49 H      6.434982    2.915756   17.372551    ( 0.0000,  0.0000,  0.0000)
  50 H      6.684492    2.462899   20.033042    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006610    4.622393   19.669340    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176668    4.576339   18.583842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756025    3.832953   19.691466    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366052    4.757337   18.543004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737467    1.530113   20.226995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685734    3.110923   20.245929    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364402    6.049973   19.675890    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362895    6.951269   18.569644    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117342    6.792144   20.133366    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029803    8.956462   19.646867    ( 0.0000,  0.0000,  0.0000)
  61 H      4.211200    8.946434   18.573922    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822781    8.309623   19.706756    ( 0.0000,  0.0000,  0.0000)
  63 H      1.322775    9.259671   18.564143    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654257    5.912127   20.091941    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641118    7.634481   20.092236    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615258    2.574354   19.622158    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027135    4.626863   19.575739    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376909    0.238051   19.561332    ( 0.0000,  0.0000,  0.0000)
  69 O      5.172587    2.330318   20.633145    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510543    6.909477   19.567676    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050869    8.908262   19.565765    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326645    4.709292   19.546598    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122663    6.774186   20.477949    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:46:02  -5.16   +inf  -270.350460    3             
iter:   2  01:47:06  -6.05  -3.90  -270.350134    3             
iter:   3  01:48:09  -6.59  -4.01  -270.350086    2             
iter:   4  01:49:12  -6.56  -4.24  -270.350051    2             
iter:   5  01:50:16  -6.64  -4.45  -270.350024    2             
iter:   6  01:51:19  -7.53  -4.74  -270.350018    2             

Converged after 6 iterations.

Dipole moment: (42.425432, -9.763491, 0.070149) |e|*Ang

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

Kinetic:       -610.268563
Potential:     +456.898285
External:        +0.000000
XC:            -127.670990
Entropy (-ST):   -0.519615
Local:          +10.951058
--------------------------
Free energy:   -270.609825
Extrapolated:  -270.350018

Fermi level: -2.26815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53075    0.23313
  0   296     -2.49210    0.22594
  0   297     -2.35362    0.17539
  0   298     -2.03419    0.02197

  1   295     -2.59480    0.24082
  1   296     -2.54856    0.23572
  1   297     -2.44343    0.21308
  1   298     -2.36708    0.18224



Forces in eV/Ang:
  0 Cu    0.00285   -0.00265    0.03850
  1 Cu   -0.00716   -0.00164    0.04937
  2 Cu   -0.00059   -0.00467    0.04048
  3 Cu    0.00333    0.00088    0.03100
  4 Cu   -0.00653   -0.01900   -0.06766
  5 Cu   -0.00656    0.02722    0.06713
  6 Cu   -0.00970   -0.02310   -0.03594
  7 Cu   -0.01425   -0.00543   -0.05062
  8 Cu    0.00212    0.00454    0.00315
  9 Cu    0.00409    0.00056   -0.01088
 10 Cu    0.02192    0.01092    0.01612
 11 Cu    0.00350   -0.00170    0.01007
 12 Cu    0.01882    0.01561    0.03857
 13 Cu    0.02986   -0.00610    0.06573
 14 Cu    0.00674    0.00158   -0.01309
 15 Cu    0.03933    0.00094   -0.00731
 16 Cu   -0.00046    0.00338    0.04975
 17 Cu    0.01090    0.00011    0.04079
 18 Cu    0.00534    0.00160    0.03556
 19 Cu   -0.00905    0.00019    0.04117
 20 Cu   -0.01492   -0.04812   -0.00930
 21 Cu    0.00037    0.00607   -0.05143
 22 Cu   -0.02292    0.00582   -0.06231
 23 Cu    0.00081   -0.00023   -0.00476
 24 Cu    0.00120   -0.00519   -0.00606
 25 Cu   -0.00132   -0.02002    0.01745
 26 Cu   -0.00079   -0.00306   -0.00861
 27 Cu    0.00057   -0.01189   -0.00625
 28 Cu    0.00463   -0.01849   -0.01444
 29 Cu    0.00770   -0.01924   -0.00636
 30 Cu   -0.00017   -0.00003    0.05008
 31 Cu    0.00511   -0.00055    0.04748
 32 Cu    0.00772    0.00964   -0.06388
 33 Cu   -0.00323   -0.02561   -0.07318
 34 Cu    0.00009    0.00169    0.00448
 35 Cu   -0.00119    0.00030    0.00069
 36 Cu    0.02214    0.00793   -0.01812
 37 Cu    0.09540   -0.04989   -0.01764
 38 Cu   -0.00226    0.00422    0.04129
 39 Cu   -0.00037    0.00590    0.05392
 40 Cu   -0.00994   -0.00250   -0.07651
 41 Cu    0.00701   -0.00982   -0.06326
 42 Cu    0.00764    0.00315   -0.03694
 43 Cu    0.00022    0.00513   -0.00707
 44 Cu    0.00428    0.00562   -0.00675
 45 Cu    0.01722    0.00559   -0.00889
 46 Cu    0.00637    0.00908   -0.00952
 47 Cu    0.00834   -0.00773   -0.01092
 48 H     0.04068   -0.06005    0.05376
 49 H    -0.34103    0.12300   -0.41297
 50 H    -0.01477    0.03839    0.08311
 51 H    -0.00781    0.00777    0.00456
 52 H    -0.00266    0.01238    0.00176
 53 H    -0.03874   -0.02731   -0.00636
 54 H    -0.01555   -0.02936    0.01922
 55 H    -0.02595   -0.01471    0.04363
 56 H    -0.01876    0.00565    0.04312
 57 H     0.00551    0.00587    0.00304
 58 H     0.01112    0.00426    0.00277
 59 H    -0.01307    0.00430    0.01338
 60 H    -0.00892   -0.02463    0.00146
 61 H    -0.00067   -0.01275   -0.00421
 62 H     0.01087   -0.02717   -0.00214
 63 H    -0.00433   -0.00473    0.00636
 64 H    -0.00853   -0.00188   -0.00237
 65 H    -0.00721    0.00511   -0.00578
 66 O     0.17428    0.08136   -0.09397
 67 O    -0.00497    0.03412    0.00670
 68 O     0.00585   -0.01568    0.01282
 69 O     0.00063   -0.00648    0.08671
 70 O     0.02854    0.00744    0.00236
 71 O     0.00723   -0.02688    0.00844
 72 O    -0.03108   -0.03618   -0.00281
 73 O    -0.00957   -0.00133    0.00340

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140352    1.480092   14.209948    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441200    3.689555   14.179331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743608    1.479934   14.206857    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012822    3.692803   14.190030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290552    4.404601   16.364248    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026229    2.208091   16.365318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703230    4.436631   16.258120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441987    2.197882   16.282855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729199    5.927655   14.191706    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013891    8.146664   14.189168    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293991    5.900840   14.212258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577946    8.150108   14.180556    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577892    6.646948   16.268368    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288448    8.849942   16.292160    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007255    6.645461   16.303181    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297052    1.465801   14.197738    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578735    3.693418   14.186720    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165112    4.440801   16.243672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584861    2.197255   16.358306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157451    5.925805   14.181033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442169    8.145308   14.178199    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721141    8.880236   16.264306    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433783    6.661175   16.293453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146803    8.873571   16.257583    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398626    1.729761   19.802769    ( 0.0000,  0.0000,  0.0000)
  49 H      6.435441    2.916451   17.369507    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683498    2.463535   20.033929    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006716    4.622044   19.669212    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176654    4.575635   18.583542    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754923    3.833681   19.691175    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365853    4.757853   18.543226    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736811    1.529550   20.226714    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685388    3.110510   20.245679    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364353    6.051297   19.675827    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363049    6.952559   18.569437    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117289    6.792499   20.133030    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029670    8.956421   19.646922    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210870    8.945925   18.573652    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822823    8.310322   19.706504    ( 0.0000,  0.0000,  0.0000)
  63 H      1.323192    9.260351   18.564038    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654549    5.911849   20.091571    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640868    7.634258   20.091894    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615323    2.575342   19.621745    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027115    4.626781   19.575460    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377098    0.238717   19.561293    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171400    2.329786   20.634137    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510900    6.910847   19.567496    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050807    8.907509   19.565579    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325930    4.709288   19.546644    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122705    6.773994   20.477585    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:33  -5.05   +inf  -270.352599    2             
iter:   2  01:59:36  -5.84  -3.81  -270.352278    2             
iter:   3  02:00:39  -6.60  -3.90  -270.352143    2             
iter:   4  02:01:42  -5.94  -4.11  -270.352089    2             
iter:   5  02:02:46  -6.91  -4.39  -270.352022    2             
iter:   6  02:03:49  -7.05  -4.61  -270.352020    2             
iter:   7  02:04:52  -7.04  -4.69  -270.352036    2             
iter:   8  02:05:55  -7.97  -4.88  -270.352034    2             

Converged after 8 iterations.

Dipole moment: (42.372567, -9.651543, 0.069422) |e|*Ang

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

Kinetic:       -609.994303
Potential:     +456.636052
External:        +0.000000
XC:            -127.683287
Entropy (-ST):   -0.519632
Local:          +10.949320
--------------------------
Free energy:   -270.611850
Extrapolated:  -270.352034

Fermi level: -2.26867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53124    0.23312
  0   296     -2.49261    0.22593
  0   297     -2.35406    0.17535
  0   298     -2.03498    0.02203

  1   295     -2.59544    0.24083
  1   296     -2.54903    0.23572
  1   297     -2.44395    0.21308
  1   298     -2.36770    0.18229



Forces in eV/Ang:
  0 Cu    0.00239   -0.00380    0.03684
  1 Cu   -0.00726   -0.00201    0.04784
  2 Cu   -0.00035   -0.00581    0.03905
  3 Cu    0.00301    0.00046    0.02948
  4 Cu   -0.00652   -0.01906   -0.06531
  5 Cu   -0.00692    0.02714    0.06883
  6 Cu   -0.00926   -0.02323   -0.03307
  7 Cu   -0.01402   -0.00597   -0.04912
  8 Cu    0.00315    0.00481    0.00191
  9 Cu    0.00395   -0.00016   -0.00835
 10 Cu    0.02153    0.01150    0.01656
 11 Cu    0.00504   -0.00276    0.01296
 12 Cu    0.01918    0.01898    0.03188
 13 Cu    0.02840   -0.00526    0.06084
 14 Cu    0.00868   -0.00136   -0.01007
 15 Cu    0.03937    0.00385   -0.00550
 16 Cu   -0.00018    0.00427    0.04839
 17 Cu    0.01149    0.00059    0.03932
 18 Cu    0.00483    0.00259    0.03394
 19 Cu   -0.00940    0.00079    0.03947
 20 Cu   -0.01439   -0.04880   -0.00851
 21 Cu    0.00086    0.00621   -0.04981
 22 Cu   -0.02281    0.00625   -0.06094
 23 Cu    0.00130   -0.00175   -0.00388
 24 Cu    0.00265   -0.00498   -0.00583
 25 Cu   -0.00035   -0.02058    0.01751
 26 Cu   -0.00100   -0.00308   -0.00850
 27 Cu    0.00120   -0.01436   -0.00676
 28 Cu    0.00567   -0.01585   -0.01461
 29 Cu    0.00830   -0.02073   -0.00612
 30 Cu    0.00004   -0.00096    0.04865
 31 Cu    0.00551   -0.00092    0.04630
 32 Cu    0.00816    0.00932   -0.06200
 33 Cu   -0.00357   -0.02587   -0.07123
 34 Cu    0.00132    0.00290    0.00753
 35 Cu   -0.00130   -0.00070    0.00527
 36 Cu    0.02023    0.00396   -0.01584
 37 Cu    0.09659   -0.04776   -0.02215
 38 Cu   -0.00204    0.00510    0.04004
 39 Cu   -0.00060    0.00641    0.05234
 40 Cu   -0.01016   -0.00255   -0.07686
 41 Cu    0.00672   -0.00993   -0.06411
 42 Cu    0.00700    0.00362   -0.03721
 43 Cu   -0.00087    0.00366   -0.00649
 44 Cu    0.00360    0.00662   -0.00694
 45 Cu    0.01833    0.00583   -0.00953
 46 Cu    0.00653    0.00693   -0.01029
 47 Cu    0.00854   -0.00796   -0.01190
 48 H     0.03398   -0.03626    0.04901
 49 H    -0.34208    0.12064   -0.39648
 50 H     0.02603    0.04328    0.06175
 51 H    -0.01058    0.00835    0.00498
 52 H    -0.00312    0.01392    0.00360
 53 H    -0.04022   -0.04013   -0.00448
 54 H    -0.01622   -0.03106    0.01617
 55 H    -0.01907   -0.00666    0.04870
 56 H    -0.01646    0.00330    0.04653
 57 H     0.00793    0.00015    0.00275
 58 H     0.01146    0.00178    0.00464
 59 H    -0.01254    0.00372    0.01444
 60 H    -0.00620   -0.02508    0.00180
 61 H     0.00020   -0.01201   -0.00255
 62 H     0.01090   -0.02830   -0.00118
 63 H    -0.00478   -0.00456    0.00833
 64 H    -0.00918   -0.00185   -0.00217
 65 H    -0.00706    0.00457   -0.00489
 66 O     0.12806    0.04211   -0.06504
 67 O     0.00107    0.03290    0.00367
 68 O     0.00598   -0.01650    0.01018
 69 O     0.00340   -0.01042    0.06733
 70 O     0.01697    0.00617   -0.00002
 71 O     0.00451   -0.01901    0.00810
 72 O    -0.01365   -0.02031   -0.00052
 73 O    -0.01061    0.00034    0.00594

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140327    1.480128   14.210338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441191    3.689414   14.179273    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744214    1.480091   14.207488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013079    3.692545   14.190858    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291468    4.403843   16.366554    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027438    2.207671   16.367640    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703660    4.436233   16.258067    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443206    2.197677   16.282832    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729208    5.927466   14.191698    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013937    8.146364   14.189204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293989    5.900042   14.212998    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577886    8.149922   14.180526    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577806    6.646327   16.268369    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288544    8.849369   16.292046    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007600    6.644466   16.303230    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297062    1.465764   14.198088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578673    3.693266   14.186911    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165581    4.440630   16.243530    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587068    2.195932   16.358401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157419    5.925718   14.181051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442285    8.145286   14.178159    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721593    8.880198   16.264253    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433929    6.660982   16.293409    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146997    8.873220   16.257360    ( 0.0000,  0.0000,  0.0000)
  48 H      0.397664    1.729441   19.802514    ( 0.0000,  0.0000,  0.0000)
  49 H      6.435953    2.917325   17.365817    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682143    2.464258   20.035141    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006813    4.621620   19.669061    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176627    4.574783   18.583177    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753546    3.834505   19.690833    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365584    4.758466   18.543517    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735997    1.528862   20.226409    ( 0.0000,  0.0000,  0.0000)
  56 H      4.684895    3.110039   20.245394    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364308    6.052910   19.675746    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363252    6.954146   18.569199    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117226    6.792940   20.132631    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029497    8.956350   19.646990    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210468    8.945286   18.573304    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822882    8.311177   19.706200    ( 0.0000,  0.0000,  0.0000)
  63 H      1.323705    9.261196   18.563905    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654900    5.911510   20.091114    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640554    7.633981   20.091471    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615606    2.576660   19.621078    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027130    4.626664   19.575127    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377322    0.239560   19.561255    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170067    2.329105   20.635334    ( 0.0000,  0.0000,  0.0000)
  70 O      7.511301    6.912519   19.567272    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050748    8.906610   19.565384    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325129    4.709380   19.546672    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122738    6.773758   20.477160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:11  -4.78   +inf  -270.355007    2             
iter:   2  02:11:15  -5.99  -3.86  -270.354425    3             
iter:   3  02:12:18  -5.88  -4.04  -270.354309    2             
iter:   4  02:13:21  -6.28  -4.15  -270.354239    2             
iter:   5  02:14:25  -6.28  -4.21  -270.354217    3             
iter:   6  02:15:28  -6.80  -4.46  -270.354180    2             
iter:   7  02:16:32  -6.48  -4.60  -270.354178    2             
iter:   8  02:17:35  -7.51  -4.69  -270.354164    2             

Converged after 8 iterations.

Dipole moment: (42.295730, -9.513349, 0.069031) |e|*Ang

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

Kinetic:       -610.171432
Potential:     +456.774943
External:        +0.000000
XC:            -127.643548
Entropy (-ST):   -0.519712
Local:          +10.945729
--------------------------
Free energy:   -270.614020
Extrapolated:  -270.354164

Fermi level: -2.26901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53164    0.23313
  0   296     -2.49308    0.22596
  0   297     -2.35441    0.17535
  0   298     -2.03526    0.02202

  1   295     -2.59597    0.24084
  1   296     -2.54939    0.23572
  1   297     -2.44419    0.21304
  1   298     -2.36800    0.18226



Forces in eV/Ang:
  0 Cu    0.00313   -0.00274    0.03863
  1 Cu   -0.00697   -0.00170    0.04918
  2 Cu   -0.00080   -0.00461    0.04086
  3 Cu    0.00312    0.00131    0.03103
  4 Cu   -0.00631   -0.01866   -0.06674
  5 Cu   -0.00645    0.02758    0.06824
  6 Cu   -0.00948   -0.02322   -0.03543
  7 Cu   -0.01413   -0.00604   -0.05065
  8 Cu    0.00571    0.00287   -0.00278
  9 Cu    0.00465    0.00133   -0.01020
 10 Cu    0.01938    0.00940    0.01211
 11 Cu    0.00458   -0.00196    0.01083
 12 Cu    0.01694    0.02561    0.02220
 13 Cu    0.02466   -0.00671    0.05472
 14 Cu    0.01072   -0.00166   -0.00732
 15 Cu    0.03750    0.00314   -0.00137
 16 Cu   -0.00026    0.00305    0.04992
 17 Cu    0.01102   -0.00001    0.04125
 18 Cu    0.00519    0.00154    0.03590
 19 Cu   -0.00912    0.00028    0.04156
 20 Cu   -0.01472   -0.04971   -0.00928
 21 Cu    0.00044    0.00591   -0.05023
 22 Cu   -0.02245    0.00621   -0.06215
 23 Cu    0.00022   -0.00096   -0.00546
 24 Cu    0.00198   -0.00604   -0.00754
 25 Cu   -0.00057   -0.01748    0.01270
 26 Cu    0.00021   -0.00377   -0.00975
 27 Cu    0.00275   -0.01294   -0.00461
 28 Cu    0.00678   -0.01371   -0.01092
 29 Cu    0.00691   -0.01809   -0.00448
 30 Cu   -0.00026    0.00010    0.05013
 31 Cu    0.00514   -0.00043    0.04760
 32 Cu    0.00825    0.00971   -0.06342
 33 Cu   -0.00345   -0.02564   -0.07368
 34 Cu    0.00237    0.00221    0.00808
 35 Cu   -0.00057   -0.00064    0.00570
 36 Cu    0.01927    0.00236   -0.01364
 37 Cu    0.09084   -0.04503   -0.02042
 38 Cu   -0.00232    0.00405    0.04195
 39 Cu   -0.00041    0.00577    0.05453
 40 Cu   -0.00945   -0.00309   -0.07732
 41 Cu    0.00638   -0.01060   -0.06482
 42 Cu    0.00697    0.00379   -0.03863
 43 Cu    0.00082    0.00456   -0.00866
 44 Cu    0.00380    0.00564   -0.00841
 45 Cu    0.01849    0.00421   -0.00701
 46 Cu    0.00753    0.00736   -0.01090
 47 Cu    0.00927   -0.00878   -0.00880
 48 H     0.02505   -0.00524    0.04099
 49 H    -0.34064    0.11659   -0.38119
 50 H     0.08638    0.05362    0.03135
 51 H    -0.01201    0.00864    0.00529
 52 H    -0.00341    0.01413    0.00473
 53 H    -0.04287   -0.05224   -0.00267
 54 H    -0.01739   -0.03133    0.01060
 55 H    -0.01172    0.00231    0.05523
 56 H    -0.01145   -0.00426    0.05257
 57 H     0.01088   -0.00349    0.00262
 58 H     0.01229    0.00225    0.00548
 59 H    -0.01292    0.00364    0.01517
 60 H    -0.00245   -0.02589    0.00197
 61 H     0.00042   -0.01282    0.00002
 62 H     0.01092   -0.02821   -0.00055
 63 H    -0.00444   -0.00331    0.01077
 64 H    -0.00952   -0.00190   -0.00255
 65 H    -0.00717    0.00396   -0.00481
 66 O     0.06637   -0.00331   -0.02501
 67 O     0.00117    0.02698    0.00461
 68 O     0.00536   -0.01552    0.00808
 69 O     0.00251   -0.00859    0.04674
 70 O     0.01464    0.00901    0.00067
 71 O     0.00066   -0.01557    0.00665
 72 O    -0.00328   -0.00148    0.00353
 73 O    -0.00862    0.00139    0.00588

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      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140338    1.480155   14.210755    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441196    3.689250   14.179187    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744941    1.480266   14.208208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013402    3.692228   14.191868    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292586    4.403037   16.369241    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028837    2.207104   16.370375    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704225    4.435727   16.258033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444705    2.197430   16.282854    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729216    5.927230   14.191674    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013999    8.145979   14.189229    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293988    5.899083   14.213856    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577822    8.149680   14.180469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577734    6.645568   16.268390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288684    8.848676   16.291935    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008012    6.643259   16.303306    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297094    1.465716   14.198541    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578602    3.693073   14.187170    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166169    4.440390   16.243380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589805    2.194288   16.358461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157388    5.925614   14.181051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442430    8.145264   14.178093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722162    8.880114   16.264205    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434129    6.660744   16.293341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147257    8.872758   16.257116    ( 0.0000,  0.0000,  0.0000)
  48 H      0.396405    1.729231   19.802179    ( 0.0000,  0.0000,  0.0000)
  49 H      6.436504    2.918432   17.361321    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680759    2.465179   20.036579    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006886    4.621105   19.668885    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176578    4.573748   18.582737    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751786    3.835363   19.690440    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365214    4.759193   18.543863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735026    1.528074   20.226132    ( 0.0000,  0.0000,  0.0000)
  56 H      4.684250    3.109437   20.245123    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364290    6.054866   19.675640    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363523    6.956113   18.568929    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117143    6.793491   20.132162    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029298    8.956231   19.647077    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209976    8.944474   18.572874    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822965    8.312228   19.705835    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324341    9.262259   18.563756    ( 0.0000,  0.0000,  0.0000)
  64 H      4.655321    5.911093   20.090543    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640155    7.633634   20.090944    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615771    2.578100   19.620355    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027190    4.626472   19.574730    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377583    0.240635   19.561204    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168536    2.328243   20.636671    ( 0.0000,  0.0000,  0.0000)
  70 O      7.511744    6.914591   19.566998    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050666    8.905543   19.565170    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324282    4.709719   19.546707    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122769    6.773475   20.476657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:05  -4.68   +inf  -270.357351    3             
iter:   2  02:25:09  -5.83  -3.82  -270.356754    2             
iter:   3  02:26:12  -6.37  -3.90  -270.356560    2             
iter:   4  02:27:15  -5.24  -4.06  -270.356612    3             
iter:   5  02:28:19  -5.96  -4.17  -270.356286    2             
iter:   6  02:29:22  -6.58  -4.48  -270.356288    2             
iter:   7  02:30:25  -7.17  -4.59  -270.356296    2             
iter:   8  02:31:29  -7.61  -4.77  -270.356299    2             

Converged after 8 iterations.

Dipole moment: (42.208587, -9.343206, 0.068078) |e|*Ang

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

Kinetic:       -610.368987
Potential:     +456.923607
External:        +0.000000
XC:            -127.599406
Entropy (-ST):   -0.519724
Local:          +10.948350
--------------------------
Free energy:   -270.616161
Extrapolated:  -270.356299

Fermi level: -2.26953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53217    0.23313
  0   296     -2.49364    0.22597
  0   297     -2.35482    0.17529
  0   298     -2.03614    0.02209

  1   295     -2.59661    0.24085
  1   296     -2.54990    0.23572
  1   297     -2.44465    0.21303
  1   298     -2.36864    0.18232



Forces in eV/Ang:
  0 Cu    0.00267   -0.00277    0.03873
  1 Cu   -0.00732   -0.00122    0.04902
  2 Cu   -0.00023   -0.00470    0.04096
  3 Cu    0.00326    0.00133    0.03079
  4 Cu   -0.00532   -0.01892   -0.06291
  5 Cu   -0.00583    0.02848    0.07154
  6 Cu   -0.01026   -0.02316   -0.03093
  7 Cu   -0.01440   -0.00559   -0.04713
  8 Cu    0.00851    0.00192   -0.00553
  9 Cu    0.00603    0.00040   -0.00872
 10 Cu    0.01881    0.00885    0.01081
 11 Cu    0.00459   -0.00283    0.00912
 12 Cu    0.01594    0.03295    0.00874
 13 Cu    0.02064   -0.00800    0.04331
 14 Cu    0.01027   -0.00136   -0.00669
 15 Cu    0.03785    0.00338   -0.00188
 16 Cu   -0.00047    0.00311    0.04987
 17 Cu    0.01129   -0.00014    0.04132
 18 Cu    0.00490    0.00153    0.03566
 19 Cu   -0.00956    0.00008    0.04163
 20 Cu   -0.01482   -0.05096   -0.00649
 21 Cu    0.00111    0.00487   -0.04675
 22 Cu   -0.02344    0.00594   -0.05952
 23 Cu    0.00138   -0.00182   -0.00413
 24 Cu    0.00303   -0.00562   -0.00629
 25 Cu   -0.00043   -0.01583    0.01107
 26 Cu   -0.00030   -0.00398   -0.00852
 27 Cu    0.00480   -0.01188   -0.00424
 28 Cu    0.00723   -0.01497   -0.01192
 29 Cu    0.00592   -0.01534   -0.00438
 30 Cu   -0.00038    0.00002    0.05024
 31 Cu    0.00533   -0.00006    0.04737
 32 Cu    0.00844    0.01011   -0.06014
 33 Cu   -0.00345   -0.02619   -0.07126
 34 Cu    0.00233    0.00177    0.00829
 35 Cu   -0.00041   -0.00116    0.00679
 36 Cu    0.02025    0.00174   -0.01309
 37 Cu    0.08804   -0.04236   -0.02702
 38 Cu   -0.00181    0.00401    0.04158
 39 Cu   -0.00024    0.00553    0.05459
 40 Cu   -0.00953   -0.00283   -0.07659
 41 Cu    0.00665   -0.01057   -0.06427
 42 Cu    0.00721    0.00338   -0.03816
 43 Cu    0.00012    0.00393   -0.00739
 44 Cu    0.00420    0.00686   -0.00699
 45 Cu    0.01878    0.00139   -0.00722
 46 Cu    0.00824    0.00742   -0.01040
 47 Cu    0.01150   -0.01238   -0.00862
 48 H     0.02085    0.02292    0.03442
 49 H    -0.34029    0.11163   -0.35977
 50 H     0.14575    0.06366   -0.00086
 51 H    -0.01183    0.00994    0.00522
 52 H    -0.00400    0.01592    0.00680
 53 H    -0.03883   -0.05940   -0.00105
 54 H    -0.01745   -0.03130    0.00258
 55 H    -0.00356    0.01027    0.06130
 56 H    -0.00457   -0.01292    0.06013
 57 H     0.01339   -0.00780    0.00163
 58 H     0.01269    0.00062    0.00587
 59 H    -0.01291    0.00316    0.01605
 60 H     0.00147   -0.02673    0.00201
 61 H     0.00074   -0.01296    0.00475
 62 H     0.01186   -0.02819   -0.00018
 63 H    -0.00441   -0.00323    0.01344
 64 H    -0.01010   -0.00158   -0.00260
 65 H    -0.00715    0.00331   -0.00413
 66 O    -0.01132   -0.05570    0.02131
 67 O     0.00048    0.02433    0.00233
 68 O     0.00506   -0.01816    0.00369
 69 O    -0.00035   -0.00385    0.02038
 70 O     0.00532    0.00705   -0.00078
 71 O    -0.00413   -0.00800    0.00062
 72 O     0.00635    0.00430    0.01161
 73 O    -0.00912    0.00336    0.00681

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|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Ou    Cu    Cu|  
 |  H |    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     1.140412    1.480166   14.211182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441231    3.689049   14.179075    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745808    1.480459   14.209020    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013808    3.691831   14.193084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293944    4.402230   16.372284    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030428    2.206346   16.373507    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704950    4.435096   16.258024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446546    2.197134   16.282924    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729232    5.926930   14.191643    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014089    8.145496   14.189249    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293991    5.897939   14.214844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577748    8.149370   14.180390    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577697    6.644652   16.268434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288882    8.847824   16.291817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008497    6.641818   16.303411    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297151    1.465653   14.199122    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578522    3.692826   14.187523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166913    4.440061   16.243222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593178    2.192268   16.358407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157353    5.925485   14.181041    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442612    8.145253   14.178005    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722874    8.879949   16.264158    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434399    6.660455   16.293243    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147614    8.872133   16.256843    ( 0.0000,  0.0000,  0.0000)
  48 H      0.394756    1.729379   19.801697    ( 0.0000,  0.0000,  0.0000)
  49 H      6.437060    2.919821   17.355932    ( 0.0000,  0.0000,  0.0000)
  50 H      6.679857    2.466442   20.038042    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006930    4.620497   19.668678    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176498    4.572516   18.582227    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749589    3.836195   19.689998    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364716    4.760046   18.544210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733932    1.527232   20.225961    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683478    3.108604   20.244954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364327    6.057189   19.675497    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363883    6.958518   18.568626    ( 0.0000,  0.0000,  0.0000)
  59 H      6.117029    6.794167   20.131625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029100    8.956038   19.647186    ( 0.0000,  0.0000,  0.0000)
  61 H      4.209380    8.943448   18.572387    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823090    8.313509   19.705401    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325122    9.263581   18.563612    ( 0.0000,  0.0000,  0.0000)
  64 H      4.655818    5.910585   20.089837    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639651    7.633198   20.090299    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615179    2.579264   19.619943    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027295    4.626179   19.574242    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377881    0.241968   19.561104    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166739    2.327200   20.637985    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512164    6.917122   19.566652    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050515    8.904330   19.564882    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323457    4.710393   19.546818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122788    6.773152   20.476075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:47  -4.59   +inf  -270.359814    3             
iter:   2  02:36:50  -5.63  -3.72  -270.358898    3             
iter:   3  02:37:53  -6.11  -3.84  -270.358797    2             
iter:   4  02:38:57  -6.20  -4.02  -270.358663    2             
iter:   5  02:40:00  -6.05  -4.19  -270.358634    3             
iter:   6  02:41:03  -6.98  -4.40  -270.358613    2             
iter:   7  02:42:07  -6.45  -4.50  -270.358613    2             
iter:   8  02:43:10  -7.78  -4.72  -270.358603    2             

Converged after 8 iterations.

Dipole moment: (42.139425, -9.135128, 0.067542) |e|*Ang

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

Kinetic:       -610.400838
Potential:     +456.934871
External:        +0.000000
XC:            -127.582234
Entropy (-ST):   -0.519796
Local:          +10.949496
--------------------------
Free energy:   -270.618501
Extrapolated:  -270.358603

Fermi level: -2.27039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53310    0.23315
  0   296     -2.49463    0.22600
  0   297     -2.35565    0.17528
  0   298     -2.03708    0.02210

  1   295     -2.59771    0.24087
  1   296     -2.55079    0.23572
  1   297     -2.44530    0.21296
  1   298     -2.36953    0.18234



Forces in eV/Ang:
  0 Cu    0.00302   -0.00360    0.03699
  1 Cu   -0.00677   -0.00234    0.04866
  2 Cu   -0.00102   -0.00549    0.03937
  3 Cu    0.00278    0.00053    0.03015
  4 Cu   -0.00446   -0.01930   -0.06002
  5 Cu   -0.00572    0.02902    0.07325
  6 Cu   -0.01029   -0.02333   -0.02860
  7 Cu   -0.01384   -0.00580   -0.04586
  8 Cu    0.01164    0.00018   -0.01104
  9 Cu    0.00695    0.00116   -0.00917
 10 Cu    0.01614    0.00720    0.00534
 11 Cu    0.00373   -0.00225    0.00443
 12 Cu    0.01290    0.04269   -0.00799
 13 Cu    0.01476   -0.00989    0.03134
 14 Cu    0.00978   -0.00071   -0.00639
 15 Cu    0.03460    0.00279    0.00026
 16 Cu    0.00005    0.00416    0.04919
 17 Cu    0.01090    0.00074    0.03946
 18 Cu    0.00510    0.00240    0.03472
 19 Cu   -0.00855    0.00097    0.03989
 20 Cu   -0.01418   -0.05223   -0.00639
 21 Cu    0.00224    0.00450   -0.04432
 22 Cu   -0.02401    0.00652   -0.05838
 23 Cu    0.00079   -0.00208   -0.00409
 24 Cu    0.00299   -0.00571   -0.00768
 25 Cu    0.00007   -0.01240    0.00481
 26 Cu    0.00115   -0.00435   -0.00948
 27 Cu    0.00794   -0.00957   -0.00337
 28 Cu    0.00911   -0.01374   -0.01004
 29 Cu    0.00377   -0.01102   -0.00432
 30 Cu    0.00005   -0.00114    0.04869
 31 Cu    0.00528   -0.00109    0.04686
 32 Cu    0.00852    0.01000   -0.05926
 33 Cu   -0.00410   -0.02675   -0.07038
 34 Cu    0.00355    0.00110    0.00659
 35 Cu    0.00083   -0.00099    0.00534
 36 Cu    0.02148    0.00099   -0.01242
 37 Cu    0.07926   -0.03774   -0.02771
 38 Cu   -0.00254    0.00500    0.04062
 39 Cu   -0.00082    0.00645    0.05221
 40 Cu   -0.01015   -0.00276   -0.07689
 41 Cu    0.00674   -0.01067   -0.06475
 42 Cu    0.00654    0.00374   -0.03816
 43 Cu    0.00081    0.00403   -0.00799
 44 Cu    0.00394    0.00634   -0.00741
 45 Cu    0.01803   -0.00070   -0.00623
 46 Cu    0.00882    0.00710   -0.01156
 47 Cu    0.01279   -0.01366   -0.00633
 48 H     0.02101    0.03734    0.03060
 49 H    -0.33670    0.10476   -0.33932
 50 H     0.17236    0.06821   -0.01662
 51 H    -0.00843    0.01093    0.00491
 52 H    -0.00429    0.01602    0.00747
 53 H    -0.03002   -0.05424   -0.00076
 54 H    -0.01783   -0.02974   -0.00310
 55 H    -0.00001    0.01256    0.06475
 56 H    -0.00144   -0.01967    0.06604
 57 H     0.01414   -0.00696    0.00073
 58 H     0.01306    0.00199    0.00406
 59 H    -0.01343    0.00315    0.01667
 60 H     0.00363   -0.02743    0.00201
 61 H     0.00056   -0.01411    0.00833
 62 H     0.01270   -0.02622   -0.00006
 63 H    -0.00373   -0.00167    0.01399
 64 H    -0.01013   -0.00136   -0.00277
 65 H    -0.00732    0.00283   -0.00386
 66 O    -0.04515   -0.07264    0.03986
 67 O    -0.00565    0.01871    0.00616
 68 O     0.00515   -0.01918    0.00445
 69 O     0.00125    0.00475    0.00639
 70 O     0.00577    0.00443    0.00437
 71 O    -0.00638   -0.00510   -0.00137
 72 O     0.00096   -0.00055    0.01885
 73 O    -0.00732    0.00345    0.00717

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |  H |    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     1.140589    1.480144   14.211572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441308    3.688814   14.178928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746814    1.480659   14.209884    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014305    3.691348   14.194497    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295556    4.401505   16.375594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032182    2.205341   16.376982    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705860    4.434325   16.258041    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448758    2.196777   16.283066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729252    5.926553   14.191601    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014212    8.144897   14.189246    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294005    5.896610   14.215925    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577677    8.148977   14.180272    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577731    6.643576   16.268509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289164    8.846797   16.291700    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009050    6.640143   16.303547    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297253    1.465567   14.199835    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578443    3.692519   14.187969    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167855    4.439625   16.243053    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597232    2.189832   16.358189    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157320    5.925330   14.181009    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442837    8.145253   14.177883    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723746    8.879668   16.264113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434757    6.660104   16.293093    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148098    8.871306   16.256553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.392659    1.730078   19.801012    ( 0.0000,  0.0000,  0.0000)
  49 H      6.437601    2.921529   17.349570    ( 0.0000,  0.0000,  0.0000)
  50 H      6.679812    2.468177   20.039404    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006970    4.619794   19.668436    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176376    4.571063   18.581644    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746947    3.837035   19.689506    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364056    4.761047   18.544508    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732721    1.526346   20.225974    ( 0.0000,  0.0000,  0.0000)
  56 H      4.682588    3.107431   20.244989    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364442    6.059942   19.675304    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364352    6.961442   18.568269    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116867    6.794990   20.131024    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028921    8.955742   19.647323    ( 0.0000,  0.0000,  0.0000)
  61 H      4.208661    8.942156   18.571870    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823280    8.315069   19.704889    ( 0.0000,  0.0000,  0.0000)
  63 H      1.326074    9.265220   18.563481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.656396    5.909973   20.088974    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639019    7.632656   20.089518    ( 0.0000,  0.0000,  0.0000)
  66 O      7.613404    2.579963   19.620064    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027393    4.625730   19.573686    ( 0.0000,  0.0000,  0.0000)
  68 O      1.378216    0.243594   19.560956    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164642    2.326027   20.639171    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512566    6.920153   19.566275    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050260    8.902968   19.564492    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322599    4.711407   19.547091    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122806    6.772786   20.475411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:35  -4.50   +inf  -270.363568    3             
iter:   2  02:49:38  -5.16  -3.51  -270.362373    3             
iter:   3  02:50:41  -5.94  -3.62  -270.361495    2             
iter:   4  02:51:45  -6.07  -3.95  -270.361362    3             
iter:   5  02:52:48  -6.14  -4.13  -270.361262    2             
iter:   6  02:53:51  -6.86  -4.26  -270.361247    2             
iter:   7  02:54:55  -6.01  -4.42  -270.361343    2             
iter:   8  02:55:58  -7.57  -4.53  -270.361314    2             

Converged after 8 iterations.

Dipole moment: (42.106004, -8.881712, 0.065209) |e|*Ang

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

Kinetic:       -610.526326
Potential:     +457.042726
External:        +0.000000
XC:            -127.573175
Entropy (-ST):   -0.519803
Local:          +10.955364
--------------------------
Free energy:   -270.621215
Extrapolated:  -270.361314

Fermi level: -2.27157

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53421    0.23314
  0   296     -2.49585    0.22601
  0   297     -2.35666    0.17519
  0   298     -2.03871    0.02220

  1   295     -2.59909    0.24089
  1   296     -2.55200    0.23573
  1   297     -2.44640    0.21293
  1   298     -2.37089    0.18243



Forces in eV/Ang:
  0 Cu    0.00193   -0.00271    0.03940
  1 Cu   -0.00788   -0.00040    0.04919
  2 Cu    0.00050   -0.00458    0.04165
  3 Cu    0.00323    0.00162    0.03071
  4 Cu   -0.00286   -0.01896   -0.05643
  5 Cu   -0.00431    0.02986    0.07587
  6 Cu   -0.01194   -0.02256   -0.02282
  7 Cu   -0.01470   -0.00511   -0.04127
  8 Cu    0.01522   -0.00166   -0.01405
  9 Cu    0.00909    0.00002   -0.00782
 10 Cu    0.01581    0.00546    0.00378
 11 Cu    0.00334   -0.00305   -0.00021
 12 Cu    0.01089    0.05046   -0.02251
 13 Cu    0.01031   -0.01145    0.01956
 14 Cu    0.00893   -0.00038   -0.00133
 15 Cu    0.03444    0.00121    0.00442
 16 Cu   -0.00066    0.00324    0.05043
 17 Cu    0.01162   -0.00051    0.04215
 18 Cu    0.00435    0.00144    0.03601
 19 Cu   -0.00997   -0.00049    0.04264
 20 Cu   -0.01482   -0.05445   -0.00271
 21 Cu    0.00263    0.00281   -0.04012
 22 Cu   -0.02551    0.00581   -0.05530
 23 Cu    0.00307   -0.00247   -0.00370
 24 Cu    0.00439   -0.00496   -0.00569
 25 Cu   -0.00017   -0.00856    0.00141
 26 Cu   -0.00013   -0.00446   -0.00751
 27 Cu    0.00966   -0.00627    0.00166
 28 Cu    0.00891   -0.01528   -0.00635
 29 Cu    0.00297   -0.00482    0.00045
 30 Cu   -0.00041   -0.00025    0.05068
 31 Cu    0.00593    0.00056    0.04703
 32 Cu    0.00885    0.01052   -0.05539
 33 Cu   -0.00369   -0.02677   -0.06876
 34 Cu    0.00288   -0.00070    0.00587
 35 Cu    0.00106   -0.00120    0.00444
 36 Cu    0.02240   -0.00007   -0.00648
 37 Cu    0.06872   -0.03111   -0.02897
 38 Cu   -0.00109    0.00388    0.04142
 39 Cu   -0.00011    0.00497    0.05516
 40 Cu   -0.00945   -0.00271   -0.07669
 41 Cu    0.00684   -0.01114   -0.06457
 42 Cu    0.00751    0.00319   -0.03910
 43 Cu   -0.00021    0.00341   -0.00749
 44 Cu    0.00532    0.00751   -0.00615
 45 Cu    0.01907   -0.00349   -0.00140
 46 Cu    0.01017    0.00806   -0.00623
 47 Cu    0.01545   -0.01709   -0.00088
 48 H     0.03167    0.02830    0.03335
 49 H    -0.33329    0.09556   -0.31291
 50 H     0.14249    0.06053   -0.00774
 51 H    -0.00385    0.01291    0.00398
 52 H    -0.00488    0.01761    0.00920
 53 H    -0.01242   -0.03765   -0.00148
 54 H    -0.01735   -0.02793   -0.00389
 55 H    -0.00047    0.00856    0.06357
 56 H    -0.00559   -0.01620    0.06641
 57 H     0.01266   -0.00452   -0.00126
 58 H     0.01287    0.00139    0.00260
 59 H    -0.01338    0.00290    0.01678
 60 H     0.00316   -0.02791    0.00115
 61 H     0.00083   -0.01436    0.00972
 62 H     0.01322   -0.02540   -0.00053
 63 H    -0.00352   -0.00166    0.01221
 64 H    -0.01015   -0.00004   -0.00257
 65 H    -0.00722    0.00264   -0.00339
 66 O    -0.02550   -0.05489    0.01898
 67 O    -0.01181    0.01623    0.00397
 68 O     0.00571   -0.02176    0.00328
 69 O     0.00784    0.01033    0.00307
 70 O     0.00549   -0.00382    0.00464
 71 O    -0.00543   -0.00217   -0.00478
 72 O    -0.01438   -0.02707    0.01615
 73 O    -0.00949    0.00348    0.00587

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |  H |    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     1.140927    1.480066   14.211882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441464    3.688525   14.178749    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747982    1.480848   14.210787    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014908    3.690753   14.196091    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297457    4.400958   16.379068    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034076    2.204020   16.380722    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706983    4.433392   16.258140    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451413    2.196330   16.283336    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729306    5.926080   14.191546    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014393    8.144167   14.189236    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294029    5.895102   14.217081    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577594    8.148485   14.180123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577874    6.642347   16.268671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289547    8.845539   16.291623    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009679    6.638255   16.303769    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297398    1.465433   14.200699    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578367    3.692138   14.188517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169054    4.439051   16.242933    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602014    2.186950   16.357722    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157276    5.925135   14.180956    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443126    8.145283   14.177731    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724822    8.879211   16.264118    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435238    6.659695   16.292937    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148765    8.870196   16.256300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.390163    1.731320   19.800119    ( 0.0000,  0.0000,  0.0000)
  49 H      6.438068    2.923596   17.342171    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680510    2.470434   20.040777    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007052    4.619009   19.668145    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176193    4.569380   18.580998    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743959    3.838060   19.688948    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363197    4.762227   18.544741    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731361    1.525360   20.226236    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681506    3.105887   20.245317    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364639    6.063218   19.675028    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364954    6.964969   18.567838    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116634    6.795982   20.130366    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028757    8.955303   19.647483    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207798    8.940537   18.571336    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823562    8.316960   19.704282    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327227    9.267234   18.563351    ( 0.0000,  0.0000,  0.0000)
  64 H      4.657062    5.909253   20.087931    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638232    7.631987   20.088581    ( 0.0000,  0.0000,  0.0000)
  66 O      7.610473    2.580328   19.620574    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027404    4.625084   19.573030    ( 0.0000,  0.0000,  0.0000)
  68 O      1.378592    0.245542   19.560742    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162262    2.324760   20.640207    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512948    6.923671   19.565870    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049889    8.901452   19.563942    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321516    4.712511   19.547529    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122789    6.772370   20.474643    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:27  -4.17   +inf  -270.368712    3             
iter:   2  03:03:30  -5.27  -3.51  -270.365265    3             
iter:   3  03:04:34  -5.43  -3.70  -270.364601    3             
iter:   4  03:05:37  -5.74  -3.85  -270.364120    3             
iter:   5  03:06:40  -5.55  -3.99  -270.364043    2             
iter:   6  03:07:44  -6.53  -4.21  -270.363977    2             
iter:   7  03:08:47  -5.76  -4.36  -270.364012    2             
iter:   8  03:09:50  -7.03  -4.51  -270.364012    2             
iter:   9  03:10:54  -6.37  -4.60  -270.363917    2             
iter:  10  03:11:57  -7.69  -4.84  -270.363921    2             

Converged after 10 iterations.

Dipole moment: (42.101716, -8.571486, 0.064857) |e|*Ang

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

Kinetic:       -610.247538
Potential:     +456.809255
External:        +0.000000
XC:            -127.624534
Entropy (-ST):   -0.519896
Local:          +10.958844
--------------------------
Free energy:   -270.623869
Extrapolated:  -270.363921

Fermi level: -2.27231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53510    0.23316
  0   296     -2.49689    0.22607
  0   297     -2.35745    0.17522
  0   298     -2.03946    0.02220

  1   295     -2.60011    0.24092
  1   296     -2.55280    0.23574
  1   297     -2.44685    0.21284
  1   298     -2.37173    0.18248



Forces in eV/Ang:
  0 Cu    0.00305   -0.00242    0.03768
  1 Cu   -0.00720   -0.00114    0.04939
  2 Cu   -0.00047   -0.00433    0.03987
  3 Cu    0.00334    0.00138    0.03025
  4 Cu   -0.00156   -0.01916   -0.05552
  5 Cu   -0.00325    0.03115    0.07668
  6 Cu   -0.01212   -0.02343   -0.02341
  7 Cu   -0.01363   -0.00492   -0.04153
  8 Cu    0.01972   -0.00488   -0.01938
  9 Cu    0.01025    0.00133   -0.00861
 10 Cu    0.01241    0.00230   -0.00095
 11 Cu    0.00164   -0.00227   -0.00385
 12 Cu    0.00776    0.05532   -0.04020
 13 Cu    0.01036   -0.00999    0.00613
 14 Cu    0.01115    0.00021   -0.00426
 15 Cu    0.03210   -0.00125    0.00182
 16 Cu   -0.00061    0.00312    0.04987
 17 Cu    0.01059   -0.00019    0.04009
 18 Cu    0.00522    0.00126    0.03532
 19 Cu   -0.00881   -0.00002    0.04072
 20 Cu   -0.01499   -0.05555   -0.00320
 21 Cu    0.00310    0.00167   -0.03914
 22 Cu   -0.02564    0.00528   -0.05564
 23 Cu    0.00147   -0.00189   -0.00312
 24 Cu    0.00388   -0.00570   -0.00641
 25 Cu    0.00002   -0.00359   -0.00378
 26 Cu    0.00198   -0.00488   -0.00724
 27 Cu    0.01258   -0.00391   -0.00195
 28 Cu    0.01143   -0.01408   -0.00767
 29 Cu    0.00116   -0.00070   -0.00302
 30 Cu   -0.00058   -0.00027    0.04957
 31 Cu    0.00515    0.00005    0.04712
 32 Cu    0.00787    0.01126   -0.05553
 33 Cu   -0.00430   -0.02681   -0.06941
 34 Cu    0.00485   -0.00296    0.00460
 35 Cu    0.00408   -0.00149    0.00373
 36 Cu    0.02193   -0.00159   -0.00927
 37 Cu    0.05485   -0.02300   -0.03042
 38 Cu   -0.00202    0.00385    0.04088
 39 Cu   -0.00023    0.00533    0.05285
 40 Cu   -0.00959   -0.00312   -0.07680
 41 Cu    0.00738   -0.01155   -0.06487
 42 Cu    0.00709    0.00286   -0.03919
 43 Cu    0.00261    0.00394   -0.00777
 44 Cu    0.00561    0.00552   -0.00558
 45 Cu    0.01800   -0.00652   -0.00545
 46 Cu    0.01197    0.00726   -0.01218
 47 Cu    0.01803   -0.01910   -0.00466
 48 H     0.04699    0.00167    0.04138
 49 H    -0.32771    0.08448   -0.28648
 50 H     0.06196    0.04084    0.02440
 51 H    -0.00180    0.01485    0.00358
 52 H    -0.00491    0.01906    0.00950
 53 H     0.00688   -0.01755   -0.00167
 54 H    -0.01700   -0.02683    0.00393
 55 H    -0.00342    0.00069    0.05891
 56 H    -0.01714   -0.00197    0.06026
 57 H     0.00967   -0.00241   -0.00263
 58 H     0.01214   -0.00008    0.00202
 59 H    -0.01271    0.00232    0.01703
 60 H    -0.00080   -0.02739    0.00022
 61 H     0.00203   -0.01321    0.00602
 62 H     0.01225   -0.02526   -0.00062
 63 H    -0.00421   -0.00176    0.00800
 64 H    -0.01002    0.00159   -0.00138
 65 H    -0.00680    0.00303   -0.00209
 66 O     0.04821   -0.00782   -0.03379
 67 O    -0.01477    0.01603    0.00702
 68 O     0.00726   -0.02296    0.00881
 69 O     0.02655    0.00880    0.01300
 70 O     0.00513   -0.01437    0.00814
 71 O    -0.00091    0.00045    0.00242
 72 O    -0.02927   -0.05640    0.00803
 73 O    -0.01326    0.00287    0.00581

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |  H |    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     1.141538    1.479871   14.212008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441737    3.688191   14.178511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749303    1.480978   14.211660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015624    3.690030   14.197860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299683    4.400682   16.382504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036145    2.202318   16.384582    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708411    4.432267   16.258286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454598    2.195734   16.283721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729378    5.925497   14.191479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014640    8.143264   14.189200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294072    5.893437   14.218255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577528    8.147860   14.179935    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578201    6.640960   16.268881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290093    8.844003   16.291561    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010379    6.636157   16.304037    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297630    1.465209   14.201734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578342    3.691664   14.189182    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170575    4.438284   16.242821    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607552    2.183590   16.356861    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157261    5.924902   14.180866    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443500    8.145323   14.177542    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726135    8.878484   16.264115    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435902    6.659205   16.292669    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149703    8.868696   16.256027    ( 0.0000,  0.0000,  0.0000)
  48 H      0.387404    1.732855   19.799087    ( 0.0000,  0.0000,  0.0000)
  49 H      6.438419    2.926068   17.333643    ( 0.0000,  0.0000,  0.0000)
  50 H      6.681041    2.473120   20.042663    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007212    4.618163   19.667793    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175927    4.567448   18.580286    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740794    3.839593   19.688309    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362079    4.763622   18.545011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729764    1.524134   20.226800    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680010    3.104077   20.245980    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364907    6.067163   19.674629    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365717    6.969218   18.567312    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116309    6.797177   20.129660    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028551    8.954675   19.647660    ( 0.0000,  0.0000,  0.0000)
  61 H      4.206774    8.938514   18.570730    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823954    8.319258   19.703560    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328614    9.269713   18.563161    ( 0.0000,  0.0000,  0.0000)
  64 H      4.657827    5.908423   20.086683    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637248    7.631167   20.087471    ( 0.0000,  0.0000,  0.0000)
  66 O      7.607202    2.580977   19.620790    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027259    4.624212   19.572298    ( 0.0000,  0.0000,  0.0000)
  68 O      1.379028    0.247885   19.560530    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159800    2.323348   20.641247    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513306    6.927626   19.565485    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049434    8.899773   19.563301    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319922    4.713288   19.548063    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122658    6.771886   20.473758    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:15  -4.25   +inf  -270.371394    3             
iter:   2  03:16:18  -4.83  -3.35  -270.368621    3             
iter:   3  03:17:22  -5.56  -3.47  -270.366680    3             
iter:   4  03:18:25  -5.86  -3.80  -270.366404    3             
iter:   5  03:19:28  -5.89  -4.00  -270.366202    3             
iter:   6  03:20:32  -6.55  -4.07  -270.366173    2             
iter:   7  03:21:35  -6.11  -4.31  -270.366281    2             
iter:   8  03:22:38  -7.29  -4.45  -270.366275    2             
iter:   9  03:23:42  -6.64  -4.45  -270.366198    2             
iter:  10  03:24:45  -8.16  -4.77  -270.366201    2             

Converged after 10 iterations.

Dipole moment: (42.080797, -8.189653, 0.062481) |e|*Ang

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

Kinetic:       -610.167185
Potential:     +456.761579
External:        +0.000000
XC:            -127.659977
Entropy (-ST):   -0.519912
Local:          +10.959337
--------------------------
Free energy:   -270.626158
Extrapolated:  -270.366201

Fermi level: -2.27419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53693    0.23315
  0   296     -2.49899    0.22612
  0   297     -2.35930    0.17520
  0   298     -2.04158    0.02225

  1   295     -2.60234    0.24095
  1   296     -2.55474    0.23574
  1   297     -2.44847    0.21276
  1   298     -2.37386    0.18260



Forces in eV/Ang:
  0 Cu    0.00317   -0.00249    0.03773
  1 Cu   -0.00692   -0.00132    0.04934
  2 Cu   -0.00067   -0.00436    0.03997
  3 Cu    0.00313    0.00112    0.03024
  4 Cu   -0.00011   -0.01920   -0.05242
  5 Cu   -0.00234    0.03148    0.07786
  6 Cu   -0.01236   -0.02375   -0.01930
  7 Cu   -0.01290   -0.00504   -0.03902
  8 Cu    0.02330   -0.00721   -0.02262
  9 Cu    0.01109    0.00139   -0.00655
 10 Cu    0.00966   -0.00025   -0.00416
 11 Cu    0.00041   -0.00197   -0.00896
 12 Cu    0.00453    0.06118   -0.05762
 13 Cu    0.00856   -0.00733   -0.00586
 14 Cu    0.01057    0.00080   -0.00122
 15 Cu    0.02866   -0.00278    0.00352
 16 Cu   -0.00045    0.00319    0.04991
 17 Cu    0.01041    0.00003    0.04009
 18 Cu    0.00521    0.00138    0.03544
 19 Cu   -0.00851    0.00020    0.04080
 20 Cu   -0.01473   -0.05721   -0.00232
 21 Cu    0.00381    0.00053   -0.03594
 22 Cu   -0.02618    0.00498   -0.05371
 23 Cu    0.00152   -0.00227   -0.00224
 24 Cu    0.00449   -0.00521   -0.00632
 25 Cu    0.00088    0.00157   -0.00870
 26 Cu    0.00351   -0.00450   -0.00616
 27 Cu    0.01571   -0.00196    0.00012
 28 Cu    0.01358   -0.01337   -0.00468
 29 Cu   -0.00004    0.00430   -0.00084
 30 Cu   -0.00051   -0.00047    0.04943
 31 Cu    0.00506   -0.00010    0.04708
 32 Cu    0.00776    0.01137   -0.05348
 33 Cu   -0.00483   -0.02683   -0.06823
 34 Cu    0.00674   -0.00500    0.00232
 35 Cu    0.00700   -0.00179    0.00260
 36 Cu    0.02219   -0.00272   -0.00627
 37 Cu    0.03727   -0.01104   -0.02645
 38 Cu   -0.00218    0.00391    0.04100
 39 Cu   -0.00035    0.00548    0.05297
 40 Cu   -0.00940   -0.00314   -0.07712
 41 Cu    0.00731   -0.01205   -0.06536
 42 Cu    0.00682    0.00304   -0.03965
 43 Cu    0.00350    0.00301   -0.00694
 44 Cu    0.00582    0.00424   -0.00516
 45 Cu    0.01704   -0.00858   -0.00328
 46 Cu    0.01295    0.00498   -0.01037
 47 Cu    0.02066   -0.02033   -0.00182
 48 H     0.05889   -0.02282    0.04939
 49 H    -0.31962    0.07000   -0.25619
 50 H    -0.01493    0.01983    0.05423
 51 H    -0.00542    0.01586    0.00393
 52 H    -0.00535    0.01954    0.01038
 53 H     0.01555   -0.01281    0.00050
 54 H    -0.01760   -0.02689    0.01636
 55 H    -0.00531   -0.00639    0.05401
 56 H    -0.02922    0.01344    0.05280
 57 H     0.00719   -0.00315   -0.00257
 58 H     0.01178   -0.00087    0.00482
 59 H    -0.01237    0.00137    0.01748
 60 H    -0.00596   -0.02602   -0.00069
 61 H     0.00314   -0.01183    0.00122
 62 H     0.00971   -0.02548   -0.00006
 63 H    -0.00485   -0.00142    0.00676
 64 H    -0.01012    0.00297    0.00028
 65 H    -0.00696    0.00457   -0.00081
 66 O     0.11148    0.02965   -0.07865
 67 O    -0.01133    0.01491    0.00803
 68 O     0.00969   -0.02229    0.00957
 69 O     0.04354    0.00607    0.02447
 70 O     0.00580   -0.02053    0.00536
 71 O     0.00472    0.00081    0.00987
 72 O    -0.02700   -0.05673   -0.00889
 73 O    -0.01455    0.00134    0.00544

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O      HO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |  H |    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     1.142528    1.479504   14.211855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442162    3.687807   14.178232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750750    1.480997   14.212432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016451    3.689166   14.199736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302240    4.400792   16.385609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038387    2.200222   16.388353    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710187    4.430935   16.258526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458341    2.194943   16.284256    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729472    5.924783   14.191405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014976    8.142168   14.189127    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294152    5.891677   14.219366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577509    8.147092   14.179709    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578797    6.639425   16.269168    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290864    8.842153   16.291556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011147    6.633899   16.304385    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297992    1.464844   14.202921    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578427    3.691082   14.189957    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172483    4.437280   16.242757    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613712    2.179842   16.355529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157296    5.924610   14.180743    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443974    8.145359   14.177308    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727706    8.877405   16.264122    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436797    6.658588   16.292288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151005    8.866720   16.255768    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384572    1.734321   19.798032    ( 0.0000,  0.0000,  0.0000)
  49 H      6.438596    2.928919   17.324053    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680171    2.476027   20.045680    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007389    4.617283   19.667383    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175552    4.565271   18.579526    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737559    3.841768   19.687622    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360633    4.765227   18.545541    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727860    1.522514   20.227707    ( 0.0000,  0.0000,  0.0000)
  56 H      4.677823    3.102217   20.246986    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365229    6.071825   19.674092    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366669    6.974260   18.566738    ( 0.0000,  0.0000,  0.0000)
  59 H      6.115864    6.798581   20.128939    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028202    8.953829   19.647840    ( 0.0000,  0.0000,  0.0000)
  61 H      4.205586    8.936037   18.569969    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824443    8.322000   19.702724    ( 0.0000,  0.0000,  0.0000)
  63 H      1.330243    9.272730   18.562888    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658687    5.907492   20.085238    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636027    7.630206   20.086189    ( 0.0000,  0.0000,  0.0000)
  66 O      7.604675    2.582586   19.619889    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026985    4.623093   19.571504    ( 0.0000,  0.0000,  0.0000)
  68 O      1.379555    0.250703   19.560340    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157544    2.321724   20.642543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513657    6.931942   19.565085    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048969    8.897905   19.562685    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317762    4.713660   19.548425    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122356    6.771302   20.472751    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:29:09  -4.21   +inf  -270.370172    3             
iter:   2  03:30:13  -5.25  -3.56  -270.369000    3             
iter:   3  03:31:16  -6.00  -3.64  -270.368608    2             
iter:   4  03:32:19  -6.03  -3.85  -270.368490    3             
iter:   5  03:33:23  -5.88  -3.98  -270.368402    3             
iter:   6  03:34:26  -6.81  -4.25  -270.368379    2             
iter:   7  03:35:29  -6.22  -4.37  -270.368394    2             
iter:   8  03:36:33  -7.65  -4.60  -270.368388    2             

Converged after 8 iterations.

Dipole moment: (41.991802, -7.723015, 0.061238) |e|*Ang

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

Kinetic:       -610.051520
Potential:     +456.665400
External:        +0.000000
XC:            -127.680895
Entropy (-ST):   -0.519921
Local:          +10.958588
--------------------------
Free energy:   -270.628349
Extrapolated:  -270.368388

Fermi level: -2.27499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53771    0.23315
  0   296     -2.50007    0.22618
  0   297     -2.36019    0.17525
  0   298     -2.04252    0.02228

  1   295     -2.60351    0.24098
  1   296     -2.55556    0.23575
  1   297     -2.44901    0.21268
  1   298     -2.37503    0.18278



Forces in eV/Ang:
  0 Cu    0.00237   -0.00309    0.03905
  1 Cu   -0.00726   -0.00216    0.05023
  2 Cu   -0.00031   -0.00478    0.04157
  3 Cu    0.00249    0.00053    0.03147
  4 Cu    0.00064   -0.01951   -0.04895
  5 Cu   -0.00158    0.03092    0.07814
  6 Cu   -0.01206   -0.02414   -0.01380
  7 Cu   -0.01262   -0.00599   -0.03622
  8 Cu    0.02554   -0.00865   -0.02525
  9 Cu    0.01178    0.00120   -0.00428
 10 Cu    0.00642   -0.00282   -0.00895
 11 Cu   -0.00079   -0.00081   -0.01571
 12 Cu   -0.00051    0.06948   -0.07850
 13 Cu    0.00513   -0.00340   -0.02032
 14 Cu    0.00885    0.00258   -0.00157
 15 Cu    0.02157   -0.00263    0.00162
 16 Cu    0.00015    0.00379    0.05108
 17 Cu    0.01101    0.00071    0.04158
 18 Cu    0.00424    0.00199    0.03648
 19 Cu   -0.00860    0.00082    0.04218
 20 Cu   -0.01389   -0.05895   -0.00179
 21 Cu    0.00434   -0.00004   -0.03203
 22 Cu   -0.02614    0.00540   -0.05134
 23 Cu    0.00244   -0.00258   -0.00193
 24 Cu    0.00456   -0.00405   -0.00750
 25 Cu    0.00189    0.00695   -0.01500
 26 Cu    0.00562   -0.00394   -0.00691
 27 Cu    0.01813   -0.00192   -0.00009
 28 Cu    0.01601   -0.01082   -0.00461
 29 Cu   -0.00042    0.00826   -0.00246
 30 Cu   -0.00007   -0.00126    0.05022
 31 Cu    0.00604   -0.00076    0.04794
 32 Cu    0.00864    0.01073   -0.05154
 33 Cu   -0.00503   -0.02714   -0.06723
 34 Cu    0.00868   -0.00619   -0.00199
 35 Cu    0.00974   -0.00152    0.00004
 36 Cu    0.02250   -0.00261   -0.00634
 37 Cu    0.01636    0.00309   -0.02082
 38 Cu   -0.00182    0.00448    0.04204
 39 Cu   -0.00085    0.00617    0.05419
 40 Cu   -0.00893   -0.00293   -0.07775
 41 Cu    0.00656   -0.01238   -0.06611
 42 Cu    0.00617    0.00401   -0.04074
 43 Cu    0.00370    0.00189   -0.00687
 44 Cu    0.00623    0.00223   -0.00716
 45 Cu    0.01556   -0.00902   -0.00587
 46 Cu    0.01320    0.00011   -0.01065
 47 Cu    0.02152   -0.01844   -0.00116
 48 H     0.06016   -0.02270    0.05029
 49 H    -0.30895    0.05336   -0.22606
 50 H    -0.01549    0.01195    0.04566
 51 H    -0.01405    0.01564    0.00449
 52 H    -0.00556    0.01798    0.00961
 53 H     0.00854   -0.03214    0.00480
 54 H    -0.01933   -0.02754    0.01652
 55 H    -0.00059   -0.00681    0.05310
 56 H    -0.03050    0.01474    0.05237
 57 H     0.00687   -0.00857   -0.00144
 58 H     0.01159    0.00024    0.00764
 59 H    -0.01237   -0.00031    0.01773
 60 H    -0.00868   -0.02386   -0.00134
 61 H     0.00369   -0.01091    0.00019
 62 H     0.00715   -0.02330    0.00064
 63 H    -0.00505    0.00102    0.00938
 64 H    -0.01046    0.00264    0.00147
 65 H    -0.00774    0.00655    0.00031
 66 O     0.08510    0.01877   -0.06639
 67 O    -0.00433    0.01368    0.01171
 68 O     0.01260   -0.02309    0.00746
 69 O     0.05035    0.01046    0.01663
 70 O     0.00189   -0.02276    0.00247
 71 O     0.00787    0.00493    0.01434
 72 O     0.00065   -0.02210   -0.01297
 73 O    -0.01158   -0.00081    0.00713

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O     HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |  H |    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     1.143993    1.478918   14.211317    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442777    3.687370   14.177941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752273    1.480847   14.212986    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017378    3.688174   14.201591    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305074    4.401461   16.387948    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040764    2.197769   16.391724    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712315    4.429415   16.258848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462577    2.193942   16.284910    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729612    5.923922   14.191324    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015413    8.140882   14.188980    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294295    5.889914   14.220285    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577583    8.146176   14.179414    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579744    6.637728   16.269524    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291930    8.839997   16.291598    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011988    6.631536   16.304775    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298530    1.464301   14.204183    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578688    3.690396   14.190798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174838    4.436022   16.242729    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620210    2.175890   16.353679    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157392    5.924237   14.180575    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444564    8.145358   14.176974    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729535    8.875922   16.264072    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437955    6.657744   16.291758    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152734    8.864241   16.255528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.381733    1.735726   19.796973    ( 0.0000,  0.0000,  0.0000)
  49 H      6.438536    2.932075   17.313526    ( 0.0000,  0.0000,  0.0000)
  50 H      6.677846    2.479117   20.049819    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007410    4.616391   19.666934    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175046    4.562836   18.578716    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734105    3.844254   19.686976    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358771    4.767006   18.546368    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725709    1.520458   20.229079    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674836    3.100323   20.248465    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365622    6.077129   19.673422    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367835    6.980160   18.566181    ( 0.0000,  0.0000,  0.0000)
  59 H      6.115261    6.800177   20.128248    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027635    8.952760   19.648010    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204229    8.933065   18.569026    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825006    8.325252   19.701785    ( 0.0000,  0.0000,  0.0000)
  63 H      1.332115    9.276377   18.562580    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659618    5.906450   20.083614    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634519    7.629134   20.084749    ( 0.0000,  0.0000,  0.0000)
  66 O      7.602556    2.585055   19.617955    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026687    4.621717   19.570726    ( 0.0000,  0.0000,  0.0000)
  68 O      1.380217    0.254033   19.560141    ( 0.0000,  0.0000,  0.0000)
  69 O      5.155669    2.319958   20.644033    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513934    6.936561   19.564624    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048547    8.895908   19.562189    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315484    4.714215   19.548522    ( 0.0000,  0.0000,  0.0000)
  73 O      5.121901    6.770571   20.471666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:04  -4.13   +inf  -270.371113    3             
iter:   2  03:44:07  -5.52  -3.64  -270.370782    2             
iter:   3  03:45:11  -6.05  -3.73  -270.370514    2             
iter:   4  03:46:14  -5.28  -3.76  -270.370710    3             
iter:   5  03:47:17  -6.14  -3.91  -270.370279    3             
iter:   6  03:48:21  -6.04  -4.14  -270.370189    2             
iter:   7  03:49:24  -6.30  -4.31  -270.370194    2             
iter:   8  03:50:28  -6.81  -4.40  -270.370140    2             
iter:   9  03:51:31  -6.54  -4.51  -270.370172    2             
iter:  10  03:52:34  -8.25  -4.72  -270.370155    2             

Converged after 10 iterations.

Dipole moment: (41.856223, -7.172704, 0.062073) |e|*Ang

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

Kinetic:       -610.114892
Potential:     +456.711413
External:        +0.000000
XC:            -127.660794
Entropy (-ST):   -0.519918
Local:          +10.954078
--------------------------
Free energy:   -270.630114
Extrapolated:  -270.370155

Fermi level: -2.27488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53747    0.23313
  0   296     -2.50035    0.22626
  0   297     -2.36017    0.17530
  0   298     -2.04250    0.02229

  1   295     -2.60379    0.24101
  1   296     -2.55547    0.23575
  1   297     -2.44844    0.21253
  1   298     -2.37537    0.18300



Forces in eV/Ang:
  0 Cu    0.00271   -0.00261    0.03740
  1 Cu   -0.00695   -0.00181    0.04921
  2 Cu   -0.00052   -0.00441    0.03987
  3 Cu    0.00268    0.00049    0.03007
  4 Cu    0.00298   -0.01945   -0.04808
  5 Cu    0.00041    0.03154    0.07619
  6 Cu   -0.01246   -0.02471   -0.01117
  7 Cu   -0.01099   -0.00554   -0.03519
  8 Cu    0.02699   -0.01080   -0.02496
  9 Cu    0.01229    0.00030   -0.00192
 10 Cu    0.00512   -0.00572   -0.01073
 11 Cu   -0.00221   -0.00098   -0.02326
 12 Cu   -0.00370    0.06738   -0.09751
 13 Cu    0.00837    0.00326   -0.03619
 14 Cu    0.00732    0.00394   -0.00404
 15 Cu    0.01681   -0.00648   -0.00465
 16 Cu   -0.00009    0.00353    0.04981
 17 Cu    0.01045    0.00042    0.03981
 18 Cu    0.00469    0.00168    0.03528
 19 Cu   -0.00815    0.00052    0.04065
 20 Cu   -0.01396   -0.06069   -0.00278
 21 Cu    0.00510   -0.00214   -0.03085
 22 Cu   -0.02701    0.00389   -0.05112
 23 Cu    0.00290   -0.00225   -0.00130
 24 Cu    0.00560   -0.00240   -0.00673
 25 Cu    0.00298    0.01300   -0.01891
 26 Cu    0.00739   -0.00219   -0.00413
 27 Cu    0.02119    0.00127   -0.00496
 28 Cu    0.01838   -0.01169   -0.00746
 29 Cu   -0.00061    0.01463   -0.00544
 30 Cu   -0.00025   -0.00100    0.04895
 31 Cu    0.00555   -0.00049    0.04666
 32 Cu    0.00744    0.01141   -0.05096
 33 Cu   -0.00566   -0.02652   -0.06786
 34 Cu    0.01095   -0.00947   -0.00646
 35 Cu    0.01375   -0.00260   -0.00345
 36 Cu    0.02202   -0.00251   -0.01019
 37 Cu   -0.00672    0.01926   -0.01586
 38 Cu   -0.00206    0.00422    0.04072
 39 Cu   -0.00073    0.00572    0.05245
 40 Cu   -0.00878   -0.00329   -0.07976
 41 Cu    0.00726   -0.01331   -0.06824
 42 Cu    0.00630    0.00330   -0.04272
 43 Cu    0.00531    0.00083   -0.00527
 44 Cu    0.00696   -0.00084   -0.00616
 45 Cu    0.01467   -0.01031   -0.00791
 46 Cu    0.01420   -0.00263   -0.01191
 47 Cu    0.02352   -0.01798   -0.00559
 48 H     0.05450    0.00423    0.04542
 49 H    -0.29676    0.03352   -0.19354
 50 H     0.05252    0.01315   -0.00217
 51 H    -0.02004    0.01619    0.00497
 52 H    -0.00578    0.01805    0.01109
 53 H     0.00213   -0.05862    0.00891
 54 H    -0.01897   -0.02871   -0.00335
 55 H     0.01320    0.00308    0.05654
 56 H    -0.01905    0.00501    0.05838
 57 H     0.00924   -0.02284    0.00017
 58 H     0.01016   -0.00344    0.00760
 59 H    -0.01281   -0.00357    0.01828
 60 H    -0.00464   -0.02149   -0.00178
 61 H     0.00448   -0.00837    0.00753
 62 H     0.00457   -0.02371    0.00188
 63 H    -0.00669    0.00095    0.01217
 64 H    -0.01175    0.00224    0.00363
 65 H    -0.00762    0.00842    0.00311
 66 O    -0.00159   -0.03097   -0.00559
 67 O    -0.00219    0.00752    0.01575
 68 O     0.01466   -0.02765    0.00734
 69 O     0.03694    0.02138   -0.00088
 70 O     0.00093   -0.01464    0.00529
 71 O     0.00192    0.00518    0.01077
 72 O     0.02704    0.01554    0.00720
 73 O    -0.01039    0.00383    0.00638

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O     HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |  H |    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     1.146090    1.478009   14.210278    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443642    3.686855   14.177678    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.753854    1.480425   14.213214    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018393    3.687025   14.203216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308183    4.402721   16.388894    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043395    2.195046   16.394189    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714837    4.427711   16.259192    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467317    2.192598   16.285545    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729821    5.922893   14.191237    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016000    8.139408   14.188749    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294542    5.888294   14.220871    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577812    8.145123   14.179088    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581198    6.635911   16.269833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293407    8.837436   16.291608    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012921    6.629197   16.305128    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299328    1.463459   14.205410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579265    3.689568   14.191621    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177740    4.434466   16.242639    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626623    2.172031   16.351177    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157602    5.923745   14.180380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445315    8.145243   14.176527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731656    8.873910   16.263885    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439465    6.656570   16.290994    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155045    8.861140   16.255191    ( 0.0000,  0.0000,  0.0000)
  48 H      0.378834    1.737682   19.795805    ( 0.0000,  0.0000,  0.0000)
  49 H      6.438164    2.935394   17.302240    ( 0.0000,  0.0000,  0.0000)
  50 H      6.675450    2.482553   20.054229    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007085    4.615538   19.666464    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174367    4.560150   18.577904    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730241    3.846457   19.686494    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356386    4.768910   18.547103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723587    1.518109   20.231221    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671121    3.098167   20.250788    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366180    6.082802   19.672632    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369239    6.986958   18.565668    ( 0.0000,  0.0000,  0.0000)
  59 H      6.114430    6.801914   20.127658    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026885    8.951450   19.648158    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202689    8.929540   18.568047    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825611    8.329093   19.700767    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334215    9.280778   18.562299    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660568    5.905272   20.081843    ( 0.0000,  0.0000,  0.0000)
  65 H      4.632651    7.627983   20.083201    ( 0.0000,  0.0000,  0.0000)
  66 O      7.599016    2.587444   19.616139    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026397    4.619934   19.570088    ( 0.0000,  0.0000,  0.0000)
  68 O      1.381063    0.257886   19.559937    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153987    2.318296   20.645424    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514116    6.941663   19.564177    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048028    8.893762   19.561771    ( 0.0000,  0.0000,  0.0000)
  72 O      1.313666    4.715852   19.548769    ( 0.0000,  0.0000,  0.0000)
  73 O      5.121263    6.769779   20.470498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:56:59  -4.05   +inf  -270.372812    3             
iter:   2  03:58:02  -5.33  -3.57  -270.372108    3             
iter:   3  03:59:05  -6.11  -3.64  -270.371849    2             
iter:   4  04:00:09  -5.38  -3.75  -270.371769    3             
iter:   5  04:01:12  -5.93  -3.93  -270.371498    2             
iter:   6  04:02:15  -6.24  -4.11  -270.371515    2             
iter:   7  04:03:19  -6.25  -4.26  -270.371432    2             
iter:   8  04:04:22  -7.58  -4.38  -270.371429    2             

Converged after 8 iterations.

Dipole moment: (41.760742, -6.517240, 0.063215) |e|*Ang

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

Kinetic:       -609.954333
Potential:     +456.550922
External:        +0.000000
XC:            -127.663203
Entropy (-ST):   -0.519864
Local:          +10.955118
--------------------------
Free energy:   -270.631361
Extrapolated:  -270.371429

Fermi level: -2.27429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53669    0.23310
  0   296     -2.50015    0.22635
  0   297     -2.35979    0.17541
  0   298     -2.04197    0.02231

  1   295     -2.60367    0.24105
  1   296     -2.55490    0.23575
  1   297     -2.44750    0.21242
  1   298     -2.37545    0.18333



Forces in eV/Ang:
  0 Cu    0.00327    0.00026    0.03538
  1 Cu   -0.00653   -0.00127    0.04828
  2 Cu   -0.00096   -0.00168    0.03750
  3 Cu    0.00289    0.00087    0.02825
  4 Cu    0.00608   -0.02039   -0.04514
  5 Cu    0.00317    0.03398    0.07462
  6 Cu   -0.01311   -0.02645   -0.00552
  7 Cu   -0.00896   -0.00247   -0.03206
  8 Cu    0.02410   -0.01016   -0.02082
  9 Cu    0.01303   -0.00166   -0.00047
 10 Cu    0.00447   -0.00735   -0.01349
 11 Cu   -0.00455   -0.00104   -0.03490
 12 Cu   -0.01031    0.06625   -0.11245
 13 Cu    0.00659    0.00750   -0.04898
 14 Cu    0.00439    0.00678   -0.00869
 15 Cu    0.00581   -0.00954   -0.01119
 16 Cu   -0.00027    0.00095    0.04817
 17 Cu    0.00959   -0.00025    0.03703
 18 Cu    0.00538   -0.00086    0.03336
 19 Cu   -0.00729   -0.00032    0.03799
 20 Cu   -0.01380   -0.06120   -0.00241
 21 Cu    0.00609   -0.00717   -0.02739
 22 Cu   -0.02828   -0.00013   -0.04892
 23 Cu    0.00426   -0.00230    0.00007
 24 Cu    0.00540    0.00232   -0.00541
 25 Cu    0.00339    0.01827   -0.02353
 26 Cu    0.00921    0.00159   -0.00135
 27 Cu    0.02198    0.00479   -0.00950
 28 Cu    0.01987   -0.00690   -0.00959
 29 Cu   -0.00060    0.02141   -0.01038
 30 Cu   -0.00040    0.00138    0.04690
 31 Cu    0.00492    0.00012    0.04510
 32 Cu    0.00571    0.01448   -0.04915
 33 Cu   -0.00660   -0.02671   -0.06712
 34 Cu    0.01190   -0.01071   -0.01478
 35 Cu    0.01645   -0.00395   -0.01169
 36 Cu    0.02057   -0.00162   -0.01318
 37 Cu   -0.03063    0.03186   -0.00580
 38 Cu   -0.00261    0.00180    0.03845
 39 Cu   -0.00071    0.00518    0.04968
 40 Cu   -0.00891   -0.00287   -0.07967
 41 Cu    0.00843   -0.01329   -0.06798
 42 Cu    0.00665    0.00026   -0.04256
 43 Cu    0.00658   -0.00081   -0.00331
 44 Cu    0.00839   -0.00388   -0.00440
 45 Cu    0.01315   -0.00714   -0.01270
 46 Cu    0.01456   -0.00471   -0.01438
 47 Cu    0.02094   -0.00946   -0.00826
 48 H     0.04039    0.03633    0.03846
 49 H    -0.28248    0.01408   -0.16605
 50 H     0.08609    0.01212   -0.03171
 51 H    -0.01746    0.01664    0.00429
 52 H    -0.00640    0.01491    0.01665
 53 H     0.00936   -0.05292    0.00971
 54 H    -0.01887   -0.02577   -0.01894
 55 H     0.02581    0.01430    0.06153
 56 H    -0.01364   -0.00138    0.06174
 57 H     0.00869   -0.02742    0.00106
 58 H     0.00912   -0.00157    0.00555
 59 H    -0.01197   -0.00629    0.01709
 60 H     0.00086   -0.01884   -0.00192
 61 H     0.00427   -0.00822    0.01679
 62 H     0.00210   -0.02043    0.00264
 63 H    -0.00649    0.00441    0.01424
 64 H    -0.01264   -0.00021    0.00475
 65 H    -0.00748    0.00948    0.00509
 66 O    -0.02709   -0.06026    0.02847
 67 O    -0.01027    0.00149    0.01699
 68 O     0.01554   -0.02808    0.00937
 69 O     0.02351    0.01914   -0.00908
 70 O     0.00657   -0.01351    0.01287
 71 O    -0.00262    0.00579    0.00719
 72 O     0.01931    0.00754    0.02342
 73 O    -0.00718    0.00487    0.00814

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.148827    1.476755   14.208746    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444809    3.686211   14.177473    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.755480    1.479669   14.212999    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019436    3.685712   14.204261    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311428    4.404550   16.387920    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046281    2.192153   16.395295    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717709    4.425893   16.259423    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472344    2.190804   16.285969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730146    5.921688   14.191170    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016745    8.137854   14.188445    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294911    5.886969   14.220972    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578258    8.144020   14.178786    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583226    6.634051   16.269956    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295366    8.834543   16.291505    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013962    6.627061   16.305295    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300419    1.462255   14.206349    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580259    3.688569   14.192183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181214    4.432617   16.242386    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632353    2.168567   16.348082    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157972    5.923088   14.180196    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446277    8.144928   14.175988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734060    8.871401   16.263402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441372    6.654991   16.289892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157939    8.857560   16.254669    ( 0.0000,  0.0000,  0.0000)
  48 H      0.375607    1.741053   19.794343    ( 0.0000,  0.0000,  0.0000)
  49 H      6.437496    2.938679   17.290441    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673953    2.486432   20.058183    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006429    4.614788   19.665973    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173474    4.557181   18.577259    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726129    3.848442   19.686233    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353412    4.770966   18.547339    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721840    1.515740   20.234465    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666723    3.095578   20.254252    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366929    6.088671   19.671736    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370887    6.994710   18.565177    ( 0.0000,  0.0000,  0.0000)
  59 H      6.113342    6.803716   20.127207    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026062    8.949930   19.648271    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200947    8.925409   18.567283    ( 0.0000,  0.0000,  0.0000)
  62 H      0.826213    8.333649   19.699702    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336528    9.286076   18.562108    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661473    5.903894   20.079968    ( 0.0000,  0.0000,  0.0000)
  65 H      4.630384    7.626792   20.081610    ( 0.0000,  0.0000,  0.0000)
  66 O      7.593392    2.589048   19.615274    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025893    4.617602   19.569664    ( 0.0000,  0.0000,  0.0000)
  68 O      1.382101    0.262315   19.559784    ( 0.0000,  0.0000,  0.0000)
  69 O      5.152230    2.316718   20.646572    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514357    6.947242   19.563962    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047274    8.891479   19.561363    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312154    4.718462   19.549597    ( 0.0000,  0.0000,  0.0000)
  73 O      5.120479    6.768957   20.469319    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:39  -3.96   +inf  -270.374963    3             
iter:   2  04:12:42  -5.23  -3.47  -270.373425    3             
iter:   3  04:13:45  -5.72  -3.63  -270.373234    3             
iter:   4  04:14:48  -5.72  -3.64  -270.372848    3             
iter:   5  04:15:52  -5.73  -3.81  -270.372717    2             
iter:   6  04:16:55  -6.19  -4.08  -270.372708    3             
iter:   7  04:17:58  -6.19  -4.13  -270.372636    2             
iter:   8  04:19:02  -7.03  -4.39  -270.372638    2             
iter:   9  04:20:05  -6.98  -4.54  -270.372618    2             
iter:  10  04:21:08  -7.56  -4.58  -270.372632    2             

Converged after 10 iterations.

Dipole moment: (41.740628, -5.767978, 0.062657) |e|*Ang

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

Kinetic:       -610.199681
Potential:     +456.777502
External:        +0.000000
XC:            -127.652714
Entropy (-ST):   -0.519676
Local:          +10.962100
--------------------------
Free energy:   -270.632469
Extrapolated:  -270.372632

Fermi level: -2.27403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53610    0.23305
  0   296     -2.50010    0.22639
  0   297     -2.35954    0.17541
  0   298     -2.04186    0.02234

  1   295     -2.60393    0.24110
  1   296     -2.55467    0.23576
  1   297     -2.44680    0.21228
  1   298     -2.37611    0.18378



Forces in eV/Ang:
  0 Cu    0.00298   -0.00108    0.03798
  1 Cu   -0.00663   -0.00142    0.05042
  2 Cu   -0.00062   -0.00289    0.04013
  3 Cu    0.00283    0.00041    0.03033
  4 Cu    0.00736   -0.01958   -0.04501
  5 Cu    0.00563    0.03104    0.07056
  6 Cu   -0.01247   -0.02644   -0.00205
  7 Cu   -0.00733   -0.00500   -0.03140
  8 Cu    0.02059   -0.01144   -0.01446
  9 Cu    0.01339   -0.00203    0.00109
 10 Cu    0.00550   -0.01035   -0.01158
 11 Cu   -0.00348    0.00057   -0.03923
 12 Cu   -0.01339    0.06119   -0.11969
 13 Cu    0.00801    0.01216   -0.05689
 14 Cu    0.00519    0.00626   -0.00616
 15 Cu   -0.00143   -0.01368   -0.01133
 16 Cu   -0.00038    0.00237    0.05051
 17 Cu    0.00967   -0.00005    0.03998
 18 Cu    0.00517    0.00057    0.03618
 19 Cu   -0.00749   -0.00013    0.04123
 20 Cu   -0.01327   -0.06334   -0.00315
 21 Cu    0.00618   -0.00664   -0.02577
 22 Cu   -0.02796    0.00059   -0.04780
 23 Cu    0.00642   -0.00125   -0.00113
 24 Cu    0.00652    0.00206   -0.00485
 25 Cu    0.00492    0.02223   -0.02556
 26 Cu    0.01188    0.00130    0.00011
 27 Cu    0.02194    0.00757   -0.00695
 28 Cu    0.02201   -0.00519   -0.00590
 29 Cu    0.00179    0.02631   -0.00761
 30 Cu   -0.00048    0.00015    0.04937
 31 Cu    0.00507   -0.00006    0.04729
 32 Cu    0.00546    0.01207   -0.04884
 33 Cu   -0.00605   -0.02494   -0.06778
 34 Cu    0.01464   -0.01266   -0.01755
 35 Cu    0.01882   -0.00377   -0.01493
 36 Cu    0.01735   -0.00330   -0.00778
 37 Cu   -0.04057    0.03873    0.00013
 38 Cu   -0.00237    0.00312    0.04124
 39 Cu   -0.00060    0.00513    0.05285
 40 Cu   -0.00812   -0.00462   -0.08014
 41 Cu    0.00875   -0.01576   -0.06870
 42 Cu    0.00681    0.00170   -0.04304
 43 Cu    0.00787   -0.00141   -0.00409
 44 Cu    0.00943   -0.01005   -0.00522
 45 Cu    0.01467   -0.00539   -0.00732
 46 Cu    0.01667   -0.00650   -0.00866
 47 Cu    0.01896   -0.00205   -0.00492
 48 H     0.04670    0.02147    0.04528
 49 H    -0.26935   -0.00513   -0.13585
 50 H     0.03405   -0.00900   -0.02215
 51 H    -0.01238    0.01950    0.00284
 52 H    -0.00648    0.01585    0.02518
 53 H     0.03555   -0.02125    0.00879
 54 H    -0.01395   -0.02334   -0.00210
 55 H     0.02837    0.01236    0.05189
 56 H    -0.01627    0.01043    0.05032
 57 H     0.00370   -0.03103    0.00004
 58 H     0.00704   -0.00984    0.01307
 59 H    -0.00824   -0.00946    0.01403
 60 H     0.00163   -0.01481   -0.00241
 61 H     0.00683   -0.00310    0.02102
 62 H    -0.00025   -0.02309    0.00214
 63 H    -0.00847   -0.00022    0.01681
 64 H    -0.01325    0.00102    0.00838
 65 H    -0.00490    0.01088    0.00826
 66 O     0.03189   -0.02018   -0.00978
 67 O    -0.01850    0.00599    0.00810
 68 O     0.01998   -0.03324    0.00208
 69 O     0.02853    0.01740    0.00460
 70 O     0.00346   -0.02401    0.00219
 71 O    -0.00197    0.00794    0.00235
 72 O    -0.00654   -0.04765   -0.00508
 73 O    -0.01687    0.00682    0.00690

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.152258    1.475030   14.206748    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446359    3.685413   14.177373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757191    1.478422   14.212296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020539    3.684262   14.204439    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314755    4.406843   16.384396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049547    2.189216   16.394472    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721023    4.423941   16.259579    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477512    2.188341   16.286112    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730685    5.920313   14.191076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017712    8.136198   14.188057    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295477    5.886126   14.220426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579045    8.142851   14.178547    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585942    6.632219   16.269924    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297960    8.831288   16.291356    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015218    6.625313   16.305307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301926    1.460543   14.206808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581835    3.687391   14.192296    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185280    4.430370   16.242095    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.636959    2.165770   16.344299    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158579    5.922220   14.179987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447528    8.144180   14.175292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736853    8.868350   16.262715    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443826    6.652875   16.288545    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161488    8.853606   16.254015    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372277    1.745704   19.792721    ( 0.0000,  0.0000,  0.0000)
  49 H      6.436603    2.941675   17.278581    ( 0.0000,  0.0000,  0.0000)
  50 H      6.672064    2.490285   20.061845    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005505    4.614317   19.665436    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172313    4.553991   18.577118    ( 0.0000,  0.0000,  0.0000)
  53 H      0.722553    3.851088   19.686239    ( 0.0000,  0.0000,  0.0000)
  54 H      1.349870    4.773223   18.547488    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720654    1.513307   20.238890    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661388    3.092861   20.258890    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367781    6.094548   19.670686    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372773    7.003251   18.564986    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112033    6.805469   20.126893    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025158    8.948286   19.648320    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199038    8.920707   18.566929    ( 0.0000,  0.0000,  0.0000)
  62 H      0.826742    8.338986   19.698592    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338988    9.292298   18.562102    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662253    5.902326   20.078117    ( 0.0000,  0.0000,  0.0000)
  65 H      4.627703    7.625613   20.080101    ( 0.0000,  0.0000,  0.0000)
  66 O      7.587212    2.590990   19.614330    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024868    4.614809   19.569252    ( 0.0000,  0.0000,  0.0000)
  68 O      1.383468    0.267325   19.559462    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150608    2.315228   20.647913    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514589    6.952974   19.563712    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046239    8.889119   19.560833    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310230    4.720560   19.550242    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119185    6.768176   20.468124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:32  -3.87   +inf  -270.376842    3             
iter:   2  04:26:36  -5.03  -3.41  -270.375299    3             
iter:   3  04:27:39  -5.64  -3.48  -270.374259    3             
iter:   4  04:28:42  -5.47  -3.62  -270.373899    3             
iter:   5  04:29:46  -5.56  -3.80  -270.373892    2             
iter:   6  04:30:49  -6.11  -3.95  -270.373799    2             
iter:   7  04:31:52  -5.96  -4.09  -270.373671    2             
iter:   8  04:32:56  -6.58  -4.34  -270.373617    2             
iter:   9  04:33:59  -6.52  -4.39  -270.373649    2             
iter:  10  04:35:03  -7.47  -4.56  -270.373610    2             

Converged after 10 iterations.

Dipole moment: (41.725633, -4.930497, 0.065486) |e|*Ang

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

Kinetic:       -609.863998
Potential:     +456.516636
External:        +0.000000
XC:            -127.735176
Entropy (-ST):   -0.519494
Local:          +10.968675
--------------------------
Free energy:   -270.633357
Extrapolated:  -270.373610

Fermi level: -2.27244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53422    0.23300
  0   296     -2.49873    0.22644
  0   297     -2.35811    0.17549
  0   298     -2.04009    0.02230

  1   295     -2.60303    0.24116
  1   296     -2.55305    0.23575
  1   297     -2.44456    0.21207
  1   298     -2.37552    0.18427



Forces in eV/Ang:
  0 Cu    0.00323   -0.00127    0.03587
  1 Cu   -0.00628   -0.00127    0.04853
  2 Cu   -0.00088   -0.00303    0.03824
  3 Cu    0.00277    0.00039    0.02876
  4 Cu    0.00825   -0.01999   -0.04804
  5 Cu    0.00804    0.02969    0.06344
  6 Cu   -0.01114   -0.02749   -0.00240
  7 Cu   -0.00518   -0.00584   -0.03415
  8 Cu    0.01345   -0.00923   -0.00634
  9 Cu    0.01251   -0.00509    0.00035
 10 Cu    0.00605   -0.01069   -0.01059
 11 Cu   -0.00180    0.00139   -0.04410
 12 Cu   -0.01682    0.04997   -0.12255
 13 Cu    0.00602    0.01868   -0.06424
 14 Cu    0.00426    0.00490   -0.01011
 15 Cu   -0.01106   -0.01480   -0.01747
 16 Cu   -0.00042    0.00268    0.04852
 17 Cu    0.00924   -0.00035    0.03781
 18 Cu    0.00546    0.00103    0.03428
 19 Cu   -0.00707   -0.00051    0.03901
 20 Cu   -0.01205   -0.06407   -0.00756
 21 Cu    0.00672   -0.00774   -0.02867
 22 Cu   -0.02758   -0.00040   -0.05027
 23 Cu    0.00887   -0.00090   -0.00353
 24 Cu    0.00768    0.00474   -0.00618
 25 Cu    0.00734    0.02338   -0.02719
 26 Cu    0.01508    0.00284   -0.00089
 27 Cu    0.02113    0.00808   -0.01067
 28 Cu    0.02277   -0.00093   -0.00778
 29 Cu    0.00547    0.02855   -0.00982
 30 Cu   -0.00052   -0.00019    0.04747
 31 Cu    0.00475    0.00015    0.04543
 32 Cu    0.00557    0.01138   -0.05160
 33 Cu   -0.00524   -0.02424   -0.07069
 34 Cu    0.01667   -0.01159   -0.02358
 35 Cu    0.01951   -0.00394   -0.02027
 36 Cu    0.01233   -0.00332   -0.01034
 37 Cu   -0.04650    0.04406    0.00512
 38 Cu   -0.00267    0.00357    0.03943
 39 Cu   -0.00062    0.00475    0.05058
 40 Cu   -0.00812   -0.00542   -0.08351
 41 Cu    0.00991   -0.01732   -0.07296
 42 Cu    0.00683    0.00084   -0.04601
 43 Cu    0.00810   -0.00266   -0.00536
 44 Cu    0.00937   -0.01368   -0.00642
 45 Cu    0.01376    0.00044   -0.00833
 46 Cu    0.01584   -0.00807   -0.00545
 47 Cu    0.01477    0.00987   -0.00687
 48 H     0.05650   -0.01210    0.05663
 49 H    -0.25682   -0.01984   -0.11162
 50 H    -0.02055   -0.03076   -0.00687
 51 H    -0.01382    0.01997    0.00197
 52 H    -0.00432    0.01262    0.01660
 53 H     0.04183   -0.00997    0.00990
 54 H    -0.01054   -0.02190    0.01249
 55 H     0.02113   -0.00173    0.03486
 56 H    -0.01942    0.01909    0.03811
 57 H    -0.00481   -0.02718   -0.00052
 58 H     0.00378   -0.01452    0.00791
 59 H    -0.01058   -0.01081    0.01268
 60 H    -0.00385   -0.00951   -0.00251
 61 H     0.01130    0.00187    0.00684
 62 H    -0.00060   -0.02046    0.00142
 63 H    -0.01057   -0.00127    0.00880
 64 H    -0.01447    0.00393    0.01254
 65 H    -0.00452    0.01477    0.00883
 66 O     0.08108    0.03073   -0.04353
 67 O    -0.01978    0.00864    0.02376
 68 O     0.01819   -0.03888    0.01436
 69 O     0.03639    0.02891    0.03159
 70 O     0.01449   -0.03588    0.01356
 71 O     0.00518    0.00248    0.02393
 72 O    -0.01033   -0.05348   -0.02483
 73 O    -0.01138    0.00060    0.00486

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.156262    1.472830   14.204421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448317    3.684343   14.177358    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759017    1.476615   14.211067    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021760    3.682701   14.203426    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318058    4.409242   16.377847    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053202    2.186481   16.391174    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724797    4.421809   16.259498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482527    2.185086   16.285695    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731559    5.918772   14.190857    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018964    8.134525   14.187507    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296346    5.885873   14.219095    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580329    8.141665   14.178331    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589398    6.630418   16.269577    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301286    8.827754   16.291057    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016862    6.624068   16.305051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303951    1.458289   14.206449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584101    3.686029   14.191670    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.189841    4.427682   16.241655    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.640077    2.163920   16.339770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159464    5.921084   14.179692    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449104    8.142814   14.174357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740060    8.864900   16.261751    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446875    6.650104   16.287021    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165647    8.849621   16.253128    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369290    1.750716   19.791308    ( 0.0000,  0.0000,  0.0000)
  49 H      6.435524    2.944221   17.267044    ( 0.0000,  0.0000,  0.0000)
  50 H      6.668022    2.493439   20.065615    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004205    4.614265   19.664842    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170922    4.550554   18.577290    ( 0.0000,  0.0000,  0.0000)
  53 H      0.719874    3.854825   19.686619    ( 0.0000,  0.0000,  0.0000)
  54 H      1.345803    4.775696   18.548023    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719902    1.510348   20.244231    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654857    3.090333   20.264606    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368483    6.100437   19.669452    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374817    7.012386   18.564988    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110368    6.807086   20.126757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023956    8.946706   19.648284    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197094    8.915543   18.566573    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827178    8.345321   19.697437    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341472    9.299511   18.562008    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662787    5.900661   20.076482    ( 0.0000,  0.0000,  0.0000)
  65 H      4.624559    7.624616   20.078750    ( 0.0000,  0.0000,  0.0000)
  66 O      7.582276    2.595108   19.612099    ( 0.0000,  0.0000,  0.0000)
  67 O      4.023189    4.611652   19.569451    ( 0.0000,  0.0000,  0.0000)
  68 O      1.385096    0.272860   19.559383    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149512    2.314306   20.650456    ( 0.0000,  0.0000,  0.0000)
  70 O      7.515228    6.958358   19.563865    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045114    8.886520   19.560944    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307726    4.721910   19.550003    ( 0.0000,  0.0000,  0.0000)
  73 O      5.117477    6.767242   20.466883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:30  -3.68   +inf  -270.385479    3             
iter:   2  04:41:33  -4.81  -3.20  -270.378043    3             
iter:   3  04:42:37  -5.06  -3.38  -270.376441    3             
iter:   4  04:43:40  -5.47  -3.49  -270.375510    3             
iter:   5  04:44:44  -5.24  -3.68  -270.375515    3             
iter:   6  04:45:47  -5.81  -3.80  -270.375238    3             
iter:   7  04:46:50  -5.67  -3.95  -270.375093    3             
iter:   8  04:47:54  -6.61  -4.18  -270.375023    2             
iter:   9  04:48:57  -6.02  -4.19  -270.375035    2             
iter:  10  04:50:00  -7.06  -4.41  -270.374971    2             
iter:  11  04:51:04  -7.26  -4.45  -270.374990    2             
iter:  12  04:52:07  -7.96  -4.75  -270.374986    2             

Converged after 12 iterations.

Dipole moment: (41.648162, -4.025792, 0.065950) |e|*Ang

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

Kinetic:       -609.844697
Potential:     +456.527529
External:        +0.000000
XC:            -127.765134
Entropy (-ST):   -0.519141
Local:          +10.966886
--------------------------
Free energy:   -270.634557
Extrapolated:  -270.374986

Fermi level: -2.27150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53268    0.23290
  0   296     -2.49775    0.22643
  0   297     -2.35715    0.17548
  0   298     -2.03913    0.02230

  1   295     -2.60294    0.24123
  1   296     -2.55200    0.23574
  1   297     -2.44320    0.21194
  1   298     -2.37590    0.18491



Forces in eV/Ang:
  0 Cu    0.00322   -0.00126    0.03724
  1 Cu   -0.00631   -0.00151    0.04968
  2 Cu   -0.00056   -0.00310    0.03932
  3 Cu    0.00306   -0.00011    0.02933
  4 Cu    0.00883   -0.02079   -0.05065
  5 Cu    0.01149    0.02674    0.05695
  6 Cu   -0.01002   -0.02895   -0.00271
  7 Cu   -0.00337   -0.00793   -0.03634
  8 Cu    0.00449   -0.00678    0.00500
  9 Cu    0.01245   -0.00684    0.00141
 10 Cu    0.00792   -0.01135   -0.00728
 11 Cu    0.00011    0.00356   -0.04560
 12 Cu   -0.01780    0.03952   -0.11174
 13 Cu    0.00081    0.02289   -0.06205
 14 Cu    0.00134    0.00519   -0.00552
 15 Cu   -0.02136   -0.01180   -0.01475
 16 Cu   -0.00076    0.00271    0.04991
 17 Cu    0.00915   -0.00017    0.03917
 18 Cu    0.00558    0.00130    0.03596
 19 Cu   -0.00728   -0.00028    0.04074
 20 Cu   -0.01116   -0.06403   -0.00990
 21 Cu    0.00657   -0.00769   -0.03042
 22 Cu   -0.02686   -0.00058   -0.05156
 23 Cu    0.01210   -0.00027   -0.00345
 24 Cu    0.00875    0.00588   -0.00533
 25 Cu    0.00887    0.02338   -0.02502
 26 Cu    0.01741    0.00254   -0.00010
 27 Cu    0.02042    0.00721   -0.00564
 28 Cu    0.02299    0.00247   -0.00403
 29 Cu    0.00913    0.02781   -0.00605
 30 Cu   -0.00090   -0.00008    0.04868
 31 Cu    0.00444   -0.00009    0.04646
 32 Cu    0.00615    0.00921   -0.05387
 33 Cu   -0.00286   -0.02392   -0.07296
 34 Cu    0.01724   -0.01025   -0.02682
 35 Cu    0.01856   -0.00273   -0.02262
 36 Cu    0.00746   -0.00059   -0.00541
 37 Cu   -0.03987    0.04267    0.01570
 38 Cu   -0.00253    0.00383    0.04082
 39 Cu   -0.00036    0.00487    0.05220
 40 Cu   -0.00743   -0.00676   -0.08436
 41 Cu    0.01171   -0.01938   -0.07454
 42 Cu    0.00791    0.00044   -0.04621
 43 Cu    0.00925   -0.00350   -0.00363
 44 Cu    0.01033   -0.01738   -0.00457
 45 Cu    0.01318    0.00455   -0.00110
 46 Cu    0.01412   -0.00946    0.00560
 47 Cu    0.00902    0.02055    0.00045
 48 H     0.04762    0.00187    0.05479
 49 H    -0.24641   -0.02930   -0.08939
 50 H     0.02712   -0.02974   -0.04447
 51 H    -0.02607    0.01835    0.00289
 52 H    -0.00415    0.00980    0.02159
 53 H     0.02006   -0.04086    0.01215
 54 H    -0.00672   -0.02353   -0.01291
 55 H     0.03079    0.01477    0.03314
 56 H    -0.00723    0.01349    0.03223
 57 H    -0.00438   -0.03769    0.00136
 58 H     0.00259   -0.02268    0.01452
 59 H    -0.01364   -0.01287    0.01207
 60 H    -0.00706   -0.00415    0.00052
 61 H     0.01419    0.00728    0.01486
 62 H    -0.00363   -0.02624    0.00317
 63 H    -0.01265   -0.00437    0.01590
 64 H    -0.01773    0.00479    0.01596
 65 H    -0.00368    0.01647    0.00991
 66 O     0.02651   -0.01286    0.00633
 67 O    -0.00713    0.00820    0.01576
 68 O     0.01824   -0.03261    0.00361
 69 O     0.01533    0.01771    0.02296
 70 O     0.00992   -0.02599    0.00315
 71 O     0.01171    0.00084    0.01215
 72 O     0.02748    0.00100   -0.00155
 73 O    -0.00200    0.00172    0.00360

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H           H |  
 |   H|      HHO   H     |  
 | H  |H Cu   HCu    Ou  |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.160621    1.470135   14.202080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450768    3.682888   14.177485    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761064    1.474118   14.209339    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023186    3.681122   14.200860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321273    4.411386   16.367999    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.057130    2.184200   16.384949    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728987    4.419501   16.259321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486938    2.181013   16.284685    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732985    5.917072   14.190477    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020589    8.132884   14.186774    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297643    5.886338   14.216911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582314    8.140454   14.178168    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593699    6.628591   16.269060    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305500    8.824013   16.290704    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019140    6.623384   16.304623    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306605    1.455427   14.204880    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587169    3.684518   14.189990    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194789    4.424582   16.241230    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.641643    2.163195   16.334691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160734    5.919609   14.179355    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451123    8.140541   14.173191    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743757    8.861169   16.260756    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450575    6.646491   16.285748    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170304    8.846048   16.252254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366552    1.756787   19.790110    ( 0.0000,  0.0000,  0.0000)
  49 H      6.434092    2.946265   17.256258    ( 0.0000,  0.0000,  0.0000)
  50 H      6.663607    2.495856   20.067792    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001906    4.614775   19.664253    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169261    4.546854   18.578119    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717508    3.858551   19.687588    ( 0.0000,  0.0000,  0.0000)
  54 H      1.341285    4.778297   18.547954    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720155    1.507512   20.250807    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647365    3.087867   20.271570    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369052    6.105735   19.668101    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377001    7.021703   18.565560    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108115    6.808408   20.126892    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022239    8.945475   19.648261    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195232    8.910089   18.566596    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827375    8.352656   19.696347    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343805    9.307757   18.562097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662807    5.898941   20.075315    ( 0.0000,  0.0000,  0.0000)
  65 H      4.620892    7.623954   20.077698    ( 0.0000,  0.0000,  0.0000)
  66 O      7.576790    2.600143   19.610369    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021220    4.608128   19.570112    ( 0.0000,  0.0000,  0.0000)
  68 O      1.386984    0.279362   19.559129    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148325    2.313694   20.654131    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516203    6.963601   19.564108    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044142    8.883624   19.561369    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306121    4.724673   19.549650    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115631    6.766194   20.465585    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:19  -3.51   +inf  -270.414146    4             
iter:   2  04:58:22  -3.99  -2.92  -270.395515    3             
iter:   3  04:59:26  -4.68  -3.07  -270.379528    3             
iter:   4  05:00:29  -5.07  -3.35  -270.377169    3             
iter:   5  05:01:32  -5.02  -3.63  -270.377492    3             
iter:   6  05:02:36  -5.79  -3.65  -270.377155    3             
iter:   7  05:03:39  -5.36  -3.82  -270.376657    3             
iter:   8  05:04:43  -6.50  -4.08  -270.376568    2             
iter:   9  05:05:46  -5.93  -4.10  -270.376581    2             
iter:  10  05:06:49  -6.89  -4.42  -270.376519    2             
iter:  11  05:07:53  -6.93  -4.44  -270.376565    2             
iter:  12  05:08:56  -7.98  -4.64  -270.376545    2             

Converged after 12 iterations.

Dipole moment: (41.563543, -3.077893, 0.068513) |e|*Ang

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

Kinetic:       -609.629955
Potential:     +456.357991
External:        +0.000000
XC:            -127.815691
Entropy (-ST):   -0.518719
Local:          +10.970469
--------------------------
Free energy:   -270.635905
Extrapolated:  -270.376545

Fermi level: -2.26950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53019    0.23283
  0   296     -2.49566    0.22641
  0   297     -2.35528    0.17555
  0   298     -2.03683    0.02223

  1   295     -2.60194    0.24131
  1   296     -2.54976    0.23570
  1   297     -2.44071    0.21178
  1   298     -2.37530    0.18557



Forces in eV/Ang:
  0 Cu    0.00314   -0.00083    0.03630
  1 Cu   -0.00602   -0.00139    0.04881
  2 Cu   -0.00067   -0.00269    0.03838
  3 Cu    0.00285   -0.00031    0.02843
  4 Cu    0.00861   -0.02236   -0.05655
  5 Cu    0.01429    0.02424    0.04849
  6 Cu   -0.00749   -0.03092   -0.00789
  7 Cu   -0.00124   -0.00912   -0.04245
  8 Cu   -0.00622   -0.00141    0.01488
  9 Cu    0.01151   -0.00960   -0.00065
 10 Cu    0.00933   -0.00874   -0.00391
 11 Cu    0.00269    0.00421   -0.04446
 12 Cu   -0.01803    0.02666   -0.09236
 13 Cu   -0.00643    0.02211   -0.05454
 14 Cu   -0.00004    0.00281   -0.00804
 15 Cu   -0.02899   -0.00708   -0.01473
 16 Cu   -0.00065    0.00237    0.04888
 17 Cu    0.00909   -0.00046    0.03809
 18 Cu    0.00571    0.00117    0.03518
 19 Cu   -0.00708   -0.00058    0.03975
 20 Cu   -0.00879   -0.06299   -0.01522
 21 Cu    0.00711   -0.00838   -0.03663
 22 Cu   -0.02533   -0.00161   -0.05635
 23 Cu    0.01455   -0.00111   -0.00387
 24 Cu    0.01028    0.00829   -0.00492
 25 Cu    0.01116    0.01912   -0.02204
 26 Cu    0.01922    0.00264   -0.00167
 27 Cu    0.01731    0.00629   -0.00517
 28 Cu    0.02136    0.01161   -0.00297
 29 Cu    0.01332    0.02388   -0.00615
 30 Cu   -0.00076    0.00042    0.04778
 31 Cu    0.00430    0.00001    0.04567
 32 Cu    0.00806    0.00772   -0.05938
 33 Cu    0.00013   -0.02447   -0.07736
 34 Cu    0.01688   -0.00499   -0.02753
 35 Cu    0.01563   -0.00251   -0.02415
 36 Cu    0.00045   -0.00031   -0.00568
 37 Cu   -0.02565    0.03292    0.02244
 38 Cu   -0.00288    0.00366    0.04007
 39 Cu   -0.00054    0.00464    0.05135
 40 Cu   -0.00733   -0.00834   -0.08764
 41 Cu    0.01394   -0.02134   -0.07913
 42 Cu    0.00855   -0.00171   -0.04764
 43 Cu    0.01031   -0.00525   -0.00371
 44 Cu    0.00996   -0.01689   -0.00122
 45 Cu    0.01267    0.01192    0.00149
 46 Cu    0.01202   -0.00547    0.01049
 47 Cu    0.00186    0.03192    0.00368
 48 H     0.03529    0.02491    0.04867
 49 H    -0.23831   -0.03336   -0.07508
 50 H     0.04920   -0.02066   -0.06381
 51 H    -0.02106    0.01636    0.00191
 52 H    -0.00237    0.00622    0.02068
 53 H     0.01319   -0.04185    0.01000
 54 H    -0.00155   -0.02369   -0.02781
 55 H     0.03112    0.02252    0.02652
 56 H     0.01015    0.00044    0.02838
 57 H    -0.00216   -0.04335    0.00249
 58 H    -0.00008   -0.03025    0.00830
 59 H    -0.00813   -0.01445    0.00728
 60 H     0.00940   -0.00062    0.00294
 61 H     0.01861    0.01195    0.02000
 62 H     0.00049   -0.02624    0.00338
 63 H    -0.01426   -0.00593    0.00931
 64 H    -0.01947    0.00305    0.01693
 65 H     0.00064    0.01417    0.01047
 66 O     0.01693   -0.05258    0.03250
 67 O    -0.01589    0.01150    0.01811
 68 O     0.01215   -0.03606    0.01087
 69 O     0.00299    0.02117    0.00783
 70 O     0.00269   -0.02059    0.01093
 71 O    -0.00420    0.00568    0.00796
 72 O     0.03299    0.00243    0.01023
 73 O    -0.00762    0.00913    0.00832

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164900    1.467112   14.200121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453737    3.680871   14.177674    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763448    1.470972   14.207208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024954    3.679578   14.196512    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324336    4.412769   16.355145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061030    2.182421   16.375706    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733574    4.416891   16.258909    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490279    2.176236   16.282954    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735171    5.915163   14.189885    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022702    8.131400   14.185828    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299540    5.887424   14.213900    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585189    8.139224   14.177986    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598803    6.626647   16.268371    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310655    8.820474   16.290297    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022360    6.623122   16.303986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309953    1.452120   14.201788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591033    3.682860   14.186948    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199833    4.421015   16.240793    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642079    2.163331   16.329247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162502    5.917678   14.178955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453645    8.137236   14.171906    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748013    8.857507   16.259853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454924    6.642103   16.284998    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175178    8.843519   16.251527    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363724    1.765301   19.788893    ( 0.0000,  0.0000,  0.0000)
  49 H      6.432182    2.948010   17.246460    ( 0.0000,  0.0000,  0.0000)
  50 H      6.660013    2.497932   20.067042    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998658    4.615993   19.663655    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167380    4.542850   18.579744    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715343    3.862246   19.689187    ( 0.0000,  0.0000,  0.0000)
  54 H      1.336544    4.781021   18.546456    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721664    1.505258   20.258691    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639576    3.084918   20.279993    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369600    6.109952   19.666715    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379206    7.030671   18.566558    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105434    6.809271   20.127180    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020705    8.944920   19.648366    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193670    8.904578   18.567349    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827488    8.361275   19.695398    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345786    9.317127   18.562036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662072    5.897103   20.074802    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616835    7.623611   20.077093    ( 0.0000,  0.0000,  0.0000)
  66 O      7.570548    2.604503   19.610429    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018471    4.604435   19.571497    ( 0.0000,  0.0000,  0.0000)
  68 O      1.388807    0.286946   19.558999    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146630    2.313722   20.658386    ( 0.0000,  0.0000,  0.0000)
  70 O      7.517254    6.968830   19.564880    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042548    8.880709   19.562012    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305868    4.729252   19.549709    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113331    6.765394   20.464503    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:13:23  -3.38   +inf  -270.428147    4             
iter:   2  05:14:26  -3.86  -2.85  -270.402557    3             
iter:   3  05:15:30  -4.55  -3.01  -270.381939    3             
iter:   4  05:16:33  -4.94  -3.28  -270.378832    3             
iter:   5  05:17:37  -4.91  -3.57  -270.379289    3             
iter:   6  05:18:40  -5.77  -3.60  -270.378906    2             
iter:   7  05:19:43  -5.25  -3.75  -270.378192    3             
iter:   8  05:20:47  -6.49  -4.03  -270.378124    2             
iter:   9  05:21:50  -5.86  -4.05  -270.378162    2             
iter:  10  05:22:53  -6.63  -4.38  -270.378077    2             
iter:  11  05:23:57  -6.80  -4.41  -270.378132    2             
iter:  12  05:25:00  -7.61  -4.58  -270.378111    1             

Converged after 12 iterations.

Dipole moment: (41.454609, -2.175677, 0.070305) |e|*Ang

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

Kinetic:       -609.178440
Potential:     +456.006683
External:        +0.000000
XC:            -127.926000
Entropy (-ST):   -0.518239
Local:          +10.978765
--------------------------
Free energy:   -270.637231
Extrapolated:  -270.378111

Fermi level: -2.26792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52826    0.23277
  0   296     -2.49383    0.22636
  0   297     -2.35385    0.17563
  0   298     -2.03471    0.02213

  1   295     -2.60151    0.24141
  1   296     -2.54788    0.23566
  1   297     -2.43869    0.21164
  1   298     -2.37512    0.18625



Forces in eV/Ang:
  0 Cu    0.00322   -0.00076    0.03536
  1 Cu   -0.00575   -0.00138    0.04778
  2 Cu   -0.00073   -0.00261    0.03732
  3 Cu    0.00290   -0.00065    0.02737
  4 Cu    0.00798   -0.02474   -0.06449
  5 Cu    0.01700    0.02079    0.04115
  6 Cu   -0.00463   -0.03309   -0.01773
  7 Cu    0.00052   -0.01122   -0.05097
  8 Cu   -0.01530    0.00395    0.02080
  9 Cu    0.01035   -0.01043   -0.00313
 10 Cu    0.00898   -0.00461    0.00036
 11 Cu    0.00504    0.00513   -0.03716
 12 Cu   -0.01699    0.01390   -0.06425
 13 Cu   -0.01405    0.01855   -0.04080
 14 Cu   -0.00223    0.00132   -0.01245
 15 Cu   -0.03117    0.00123   -0.01177
 16 Cu   -0.00077    0.00238    0.04780
 17 Cu    0.00888   -0.00062    0.03706
 18 Cu    0.00605    0.00136    0.03437
 19 Cu   -0.00703   -0.00073    0.03883
 20 Cu   -0.00607   -0.06128   -0.02088
 21 Cu    0.00802   -0.00782   -0.04541
 22 Cu   -0.02358   -0.00157   -0.06303
 23 Cu    0.01596   -0.00157   -0.00128
 24 Cu    0.01188    0.00941   -0.00217
 25 Cu    0.01285    0.01294   -0.01588
 26 Cu    0.01876    0.00099   -0.00241
 27 Cu    0.01295    0.00628   -0.00551
 28 Cu    0.01600    0.02119   -0.00360
 29 Cu    0.01516    0.01831   -0.00752
 30 Cu   -0.00086    0.00072    0.04687
 31 Cu    0.00392   -0.00000    0.04475
 32 Cu    0.01139    0.00509   -0.06679
 33 Cu    0.00467   -0.02628   -0.08296
 34 Cu    0.01376    0.00242   -0.02242
 35 Cu    0.00969   -0.00096   -0.02052
 36 Cu   -0.00637    0.00174   -0.00637
 37 Cu   -0.01000    0.02065    0.02857
 38 Cu   -0.00322    0.00382    0.03919
 39 Cu   -0.00047    0.00458    0.05041
 40 Cu   -0.00700   -0.01041   -0.09083
 41 Cu    0.01726   -0.02352   -0.08385
 42 Cu    0.01006   -0.00403   -0.04832
 43 Cu    0.01163   -0.00604   -0.00195
 44 Cu    0.00862   -0.01231    0.00643
 45 Cu    0.01095    0.01728    0.00225
 46 Cu    0.00957    0.00338    0.01265
 47 Cu   -0.00351    0.03594    0.00708
 48 H     0.06742   -0.04297    0.06428
 49 H    -0.23160   -0.03361   -0.06990
 50 H    -0.01564   -0.02215   -0.02496
 51 H    -0.01520    0.01464    0.00096
 52 H    -0.00142    0.00300    0.02324
 53 H     0.03448    0.00642    0.00344
 54 H     0.00473   -0.02181    0.01579
 55 H     0.00969    0.00502    0.00712
 56 H    -0.00036    0.02113    0.00636
 57 H    -0.00634   -0.02878    0.00401
 58 H    -0.00240   -0.03474    0.00740
 59 H    -0.00313   -0.01283    0.00267
 60 H     0.00373    0.00289    0.00502
 61 H     0.02181    0.01576    0.01424
 62 H     0.00332   -0.03007    0.00413
 63 H    -0.01436   -0.00905    0.01384
 64 H    -0.01981    0.00616    0.01833
 65 H     0.00403    0.01172    0.00880
 66 O     0.06695    0.03329   -0.03088
 67 O    -0.01803    0.01600    0.01326
 68 O     0.00515   -0.02783    0.00435
 69 O     0.03383    0.00645    0.03207
 70 O     0.00704   -0.03266    0.00970
 71 O     0.01201    0.00596    0.01484
 72 O    -0.01662   -0.05431   -0.03782
 73 O    -0.01000    0.00404    0.01085

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.168570    1.464003   14.198912    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457238    3.678159   14.177802    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766227    1.467327   14.204870    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027232    3.678150   14.190442    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327180    4.412867   16.340104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064442    2.181055   16.363710    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738466    4.413855   16.257971    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.492204    2.171118   16.280500    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738332    5.912991   14.189191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025454    8.130170   14.184776    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302233    5.888892   14.210266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589085    8.137886   14.177746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604582    6.624540   16.267472    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316616    8.817734   16.289735    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026780    6.623024   16.303025    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313939    1.448721   14.197116    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595505    3.681115   14.182435    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204584    4.417005   16.240278    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642063    2.163827   16.323747    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164926    5.915194   14.178579    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456697    8.132976   14.170927    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752854    8.854281   16.259110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459896    6.637322   16.284993    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179966    8.842515   16.251124    ( 0.0000,  0.0000,  0.0000)
  48 H      0.362910    1.773059   19.788615    ( 0.0000,  0.0000,  0.0000)
  49 H      6.429441    2.949858   17.237454    ( 0.0000,  0.0000,  0.0000)
  50 H      6.654053    2.499653   20.064787    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994575    4.618155   19.663033    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165315    4.538504   18.582553    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714822    3.868670   19.691228    ( 0.0000,  0.0000,  0.0000)
  54 H      1.331984    4.784024   18.545677    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723540    1.502812   20.267224    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630852    3.082665   20.289095    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369924    6.113609   19.665454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381280    7.038757   18.568072    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102526    6.809645   20.127450    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019052    8.945512   19.648746    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192645    8.899313   18.568719    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827616    8.371326   19.694734    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347221    9.327662   18.561993    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660348    5.895335   20.075218    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612539    7.623547   20.077013    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566568    2.613099   19.609029    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014650    4.600935   19.573562    ( 0.0000,  0.0000,  0.0000)
  68 O      1.390114    0.296430   19.558595    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146321    2.313797   20.664672    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518654    6.973281   19.566273    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041117    8.877910   19.563349    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304536    4.732998   19.547544    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110347    6.764644   20.463872    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:07  -3.22   +inf  -270.478457    4             
iter:   2  05:30:10  -3.55  -2.71  -270.430228    3             
iter:   3  05:31:14  -4.27  -2.86  -270.385660    3             
iter:   4  05:32:17  -4.71  -3.20  -270.380594    3             
iter:   5  05:33:20  -4.79  -3.51  -270.380549    3             
iter:   6  05:34:24  -5.57  -3.53  -270.380176    3             
iter:   7  05:35:27  -5.10  -3.66  -270.379294    3             
iter:   8  05:36:30  -6.33  -3.89  -270.379245    2             
iter:   9  05:37:33  -5.68  -3.91  -270.379241    3             
iter:  10  05:38:37  -6.46  -4.29  -270.379134    2             
iter:  11  05:39:40  -6.59  -4.34  -270.379209    2             
iter:  12  05:40:43  -7.26  -4.47  -270.379173    2             
iter:  13  05:41:47  -8.01  -4.72  -270.379171    2             

Converged after 13 iterations.

Dipole moment: (41.204955, -1.378173, 0.072462) |e|*Ang

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

Kinetic:       -608.719440
Potential:     +455.619748
External:        +0.000000
XC:            -128.002981
Entropy (-ST):   -0.517711
Local:          +10.982357
--------------------------
Free energy:   -270.638027
Extrapolated:  -270.379171

Fermi level: -2.26559

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52549    0.23270
  0   296     -2.49110    0.22627
  0   297     -2.35170    0.17572
  0   298     -2.03162    0.02197

  1   295     -2.60049    0.24152
  1   296     -2.54507    0.23560
  1   297     -2.43612    0.21156
  1   298     -2.37424    0.18693



Forces in eV/Ang:
  0 Cu    0.00286   -0.00112    0.03594
  1 Cu   -0.00575   -0.00158    0.04778
  2 Cu   -0.00061   -0.00299    0.03796
  3 Cu    0.00275   -0.00111    0.02793
  4 Cu    0.00562   -0.02782   -0.07526
  5 Cu    0.01853    0.01629    0.03590
  6 Cu   -0.00042   -0.03555   -0.03416
  7 Cu    0.00138   -0.01457   -0.06258
  8 Cu   -0.01826    0.00734    0.02059
  9 Cu    0.00801   -0.00935   -0.00520
 10 Cu    0.00423    0.00004    0.00474
 11 Cu    0.00512    0.00544   -0.02443
 12 Cu   -0.01167    0.00741   -0.03053
 13 Cu   -0.01985    0.01365   -0.02076
 14 Cu   -0.00814    0.00094   -0.01555
 15 Cu   -0.02699    0.01283   -0.00583
 16 Cu   -0.00065    0.00285    0.04793
 17 Cu    0.00919   -0.00056    0.03770
 18 Cu    0.00585    0.00194    0.03513
 19 Cu   -0.00728   -0.00063    0.03949
 20 Cu   -0.00221   -0.05900   -0.02780
 21 Cu    0.00868   -0.00556   -0.05787
 22 Cu   -0.01975   -0.00012   -0.07254
 23 Cu    0.01392   -0.00136    0.00225
 24 Cu    0.01311    0.00909    0.00179
 25 Cu    0.01471    0.00640   -0.00845
 26 Cu    0.01715   -0.00118   -0.00208
 27 Cu    0.01020    0.00603   -0.00415
 28 Cu    0.01018    0.02765   -0.00677
 29 Cu    0.01501    0.01137   -0.00845
 30 Cu   -0.00072    0.00062    0.04731
 31 Cu    0.00399   -0.00024    0.04511
 32 Cu    0.01745    0.00103   -0.07660
 33 Cu    0.01142   -0.02935   -0.09023
 34 Cu    0.00978    0.00941   -0.00977
 35 Cu    0.00477    0.00066   -0.00955
 36 Cu   -0.01069    0.00484   -0.01010
 37 Cu    0.00408    0.01133    0.03870
 38 Cu   -0.00326    0.00446    0.04004
 39 Cu   -0.00067    0.00467    0.05135
 40 Cu   -0.00541   -0.01318   -0.09400
 41 Cu    0.02015   -0.02596   -0.08871
 42 Cu    0.01186   -0.00627   -0.04880
 43 Cu    0.01447   -0.00587    0.00028
 44 Cu    0.00565   -0.00320    0.01521
 45 Cu    0.00644    0.01951    0.00218
 46 Cu    0.00521    0.01301    0.01347
 47 Cu   -0.00475    0.02865    0.00873
 48 H     0.01681    0.04187    0.04115
 49 H    -0.22447   -0.03437   -0.06808
 50 H     0.04093    0.00408   -0.04437
 51 H    -0.01644    0.00944    0.00121
 52 H     0.00137   -0.00063    0.01315
 53 H     0.00029   -0.02823   -0.00028
 54 H     0.00921   -0.02261   -0.04044
 55 H     0.01078    0.01843    0.00683
 56 H     0.04037   -0.01818    0.01750
 57 H    -0.00289   -0.02516    0.00848
 58 H    -0.00388   -0.03898    0.01176
 59 H    -0.00990   -0.01143    0.00443
 60 H     0.00983    0.00580    0.00642
 61 H     0.02381    0.02076    0.01204
 62 H     0.00931   -0.02927    0.00448
 63 H    -0.01587   -0.00886    0.00249
 64 H    -0.01876    0.01090    0.01888
 65 H     0.00597    0.00860    0.00718
 66 O     0.04587   -0.10319    0.03168
 67 O    -0.01193    0.01806    0.02094
 68 O    -0.00354   -0.02771    0.01615
 69 O    -0.01234    0.02638   -0.02200
 70 O    -0.00451   -0.02744   -0.00322
 71 O     0.01060    0.01261    0.01333
 72 O     0.02322    0.00872    0.02910
 73 O     0.00727   -0.00123    0.00728

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.168414    1.464033   14.199056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457302    3.678051   14.177770    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766249    1.467296   14.204888    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027316    3.678180   14.190264    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327164    4.412648   16.340022    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.064278    2.181091   16.363445    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738441    4.413781   16.257844    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491973    2.171189   16.280427    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738481    5.912950   14.189212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025575    8.130216   14.184801    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302391    5.888895   14.210233    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589246    8.137848   14.177741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604666    6.624516   16.267451    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316693    8.817960   16.289665    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026981    6.622990   16.302958    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314010    1.448788   14.196962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595557    3.681117   14.182280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204473    4.416963   16.240221    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642128    2.163805   16.323875    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165070    5.915105   14.178608    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456760    8.132905   14.171081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752908    8.854399   16.259142    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459953    6.637367   16.285138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179919    8.842736   16.251194    ( 0.0000,  0.0000,  0.0000)
  48 H      0.362830    1.773817   19.788577    ( 0.0000,  0.0000,  0.0000)
  49 H      6.429219    2.949928   17.237513    ( 0.0000,  0.0000,  0.0000)
  50 H      6.654270    2.499885   20.064278    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994407    4.618312   19.663037    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165320    4.538448   18.582682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714818    3.868827   19.691278    ( 0.0000,  0.0000,  0.0000)
  54 H      1.332094    4.784078   18.545232    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723630    1.502939   20.267349    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631131    3.082407   20.289346    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369924    6.113532   19.665545    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381229    7.038503   18.568219    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102423    6.809567   20.127471    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019097    8.945782   19.648815    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192770    8.899445   18.568819    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827670    8.371603   19.694802    ( 0.0000,  0.0000,  0.0000)
  63 H      1.347081    9.327861   18.561867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660170    5.895407   20.075406    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612531    7.623573   20.077109    ( 0.0000,  0.0000,  0.0000)
  66 O      7.566846    2.612494   19.609410    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014519    4.601027   19.573777    ( 0.0000,  0.0000,  0.0000)
  68 O      1.389922    0.296762   19.558660    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146140    2.314039   20.664466    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518593    6.973180   19.566262    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041132    8.878029   19.563474    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304771    4.733522   19.547819    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110406    6.764607   20.463929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:14  -5.55   +inf  -270.379862    2             
iter:   2  05:46:17  -5.85  -3.85  -270.379859    2             
iter:   3  05:47:21  -6.58  -4.02  -270.379499    2             
iter:   4  05:48:24  -5.87  -4.32  -270.379537    2             
iter:   5  05:49:27  -6.90  -4.58  -270.379468    2             
iter:   6  05:50:30  -7.03  -4.77  -270.379447    2             
iter:   7  05:51:34  -7.63  -4.94  -270.379447    2             

Converged after 7 iterations.

Dipole moment: (41.187780, -1.412279, 0.073137) |e|*Ang

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

Kinetic:       -608.646039
Potential:     +455.562870
External:        +0.000000
XC:            -128.023553
Entropy (-ST):   -0.517749
Local:          +10.986149
--------------------------
Free energy:   -270.638321
Extrapolated:  -270.379447

Fermi level: -2.26478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52481    0.23272
  0   296     -2.49028    0.22627
  0   297     -2.35093    0.17574
  0   298     -2.03069    0.02195

  1   295     -2.59961    0.24151
  1   296     -2.54425    0.23560
  1   297     -2.43533    0.21156
  1   298     -2.37340    0.18692



Forces in eV/Ang:
  0 Cu    0.00271   -0.00103    0.03824
  1 Cu   -0.00595   -0.00138    0.04913
  2 Cu   -0.00053   -0.00287    0.04036
  3 Cu    0.00268   -0.00069    0.03000
  4 Cu    0.00488   -0.02777   -0.07646
  5 Cu    0.01833    0.01576    0.03621
  6 Cu   -0.00005   -0.03564   -0.03636
  7 Cu    0.00079   -0.01498   -0.06332
  8 Cu   -0.01631    0.00657    0.01712
  9 Cu    0.00731   -0.00844   -0.00719
 10 Cu    0.00283   -0.00006    0.00296
 11 Cu    0.00368    0.00581   -0.02430
 12 Cu   -0.01239    0.00480   -0.03066
 13 Cu   -0.01616    0.01575   -0.02241
 14 Cu   -0.00908    0.00162   -0.01557
 15 Cu   -0.02537    0.01229   -0.00658
 16 Cu   -0.00057    0.00280    0.04943
 17 Cu    0.00934   -0.00076    0.03988
 18 Cu    0.00559    0.00183    0.03709
 19 Cu   -0.00738   -0.00082    0.04146
 20 Cu   -0.00203   -0.05906   -0.02794
 21 Cu    0.00807   -0.00502   -0.05890
 22 Cu   -0.01868    0.00032   -0.07359
 23 Cu    0.01233   -0.00015    0.00040
 24 Cu    0.01184    0.00874   -0.00030
 25 Cu    0.01418    0.00678   -0.00925
 26 Cu    0.01654   -0.00130   -0.00439
 27 Cu    0.00940    0.00737   -0.00578
 28 Cu    0.00894    0.02580   -0.00778
 29 Cu    0.01372    0.01248   -0.00955
 30 Cu   -0.00070    0.00053    0.04902
 31 Cu    0.00423   -0.00002    0.04666
 32 Cu    0.01839    0.00070   -0.07711
 33 Cu    0.01221   -0.02946   -0.09115
 34 Cu    0.00882    0.00845   -0.01005
 35 Cu    0.00534    0.00169   -0.00964
 36 Cu   -0.00930    0.00643   -0.00917
 37 Cu    0.00034    0.01308    0.03390
 38 Cu   -0.00312    0.00437    0.04212
 39 Cu   -0.00075    0.00445    0.05391
 40 Cu   -0.00455   -0.01351   -0.09364
 41 Cu    0.01954   -0.02607   -0.08826
 42 Cu    0.01191   -0.00610   -0.04895
 43 Cu    0.01453   -0.00475   -0.00198
 44 Cu    0.00522   -0.00262    0.01176
 45 Cu    0.00619    0.01906    0.00113
 46 Cu    0.00493    0.01269    0.01203
 47 Cu   -0.00466    0.02725    0.00640
 48 H     0.04530   -0.00597    0.05197
 49 H    -0.22475   -0.03455   -0.07144
 50 H     0.03432    0.00014   -0.03776
 51 H    -0.01541    0.00995    0.00089
 52 H    -0.00008    0.00111    0.01764
 53 H     0.00670   -0.02057   -0.00127
 54 H     0.00993   -0.02245   -0.01702
 55 H     0.00601    0.01534    0.00503
 56 H     0.02361    0.00517    0.00627
 57 H    -0.00133   -0.02609    0.00786
 58 H    -0.00440   -0.04050    0.00613
 59 H    -0.00723   -0.01167    0.00356
 60 H     0.00933    0.00533    0.00576
 61 H     0.02351    0.02063    0.01284
 62 H     0.00781   -0.03264    0.00479
 63 H    -0.01644   -0.01121    0.00798
 64 H    -0.01890    0.01036    0.01836
 65 H     0.00685    0.00816    0.00693
 66 O     0.03950   -0.05299    0.00899
 67 O    -0.00648    0.01430    0.00871
 68 O    -0.01162   -0.01997    0.01904
 69 O    -0.00867    0.00026    0.01660
 70 O     0.00375   -0.01727   -0.00120
 71 O     0.01317    0.00060    0.01087
 72 O    -0.00210   -0.00176    0.01367
 73 O     0.00593   -0.00153    0.01081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.168120    1.464085   14.199310    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457425    3.677842   14.177681    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766277    1.467234   14.204905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027470    3.678247   14.189905    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327121    4.412171   16.339853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063986    2.181188   16.362885    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738378    4.413638   16.257587    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.491520    2.171328   16.280271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738765    5.912880   14.189233    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025807    8.130308   14.184826    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302707    5.888906   14.210155    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589567    8.137766   14.177704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604828    6.624486   16.267388    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316835    8.818398   16.289510    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027372    6.622936   16.302809    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314144    1.448914   14.196648    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595670    3.681132   14.181965    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.204260    4.416897   16.240116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642218    2.163779   16.324080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165364    5.914936   14.178641    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456882    8.132768   14.171356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753016    8.854635   16.259197    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460065    6.637455   16.285418    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179825    8.843172   16.251308    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363005    1.774805   19.788626    ( 0.0000,  0.0000,  0.0000)
  49 H      6.428766    2.950068   17.237595    ( 0.0000,  0.0000,  0.0000)
  50 H      6.654633    2.500316   20.063319    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994080    4.618639   19.663043    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165313    4.538353   18.582997    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714888    3.869243   19.691368    ( 0.0000,  0.0000,  0.0000)
  54 H      1.332328    4.784194   18.544599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723759    1.503165   20.267581    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631505    3.082157   20.289723    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369940    6.113371   19.665725    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381120    7.037971   18.568452    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102244    6.809406   20.127503    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019182    8.946328   19.648948    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193020    8.899713   18.569033    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827760    8.372127   19.694944    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346788    9.328240   18.561677    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659807    5.895548   20.075785    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612526    7.623621   20.077302    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567341    2.611853   19.609918    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014316    4.601173   19.574072    ( 0.0000,  0.0000,  0.0000)
  68 O      1.389438    0.297531   19.558824    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145815    2.314219   20.664499    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518565    6.973094   19.566261    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041192    8.878132   19.563697    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304954    4.734469   19.548205    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110514    6.764527   20.464087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:43  -5.36   +inf  -270.380143    3             
iter:   2  05:55:47  -6.68  -4.04  -270.379966    2             
iter:   3  05:56:50  -5.77  -4.18  -270.379823    3             
iter:   4  05:57:53  -6.79  -4.41  -270.379832    2             
iter:   5  05:58:57  -6.88  -4.39  -270.379762    2             
iter:   6  06:00:00  -7.03  -4.72  -270.379761    2             
iter:   7  06:01:04  -7.18  -4.79  -270.379778    2             
iter:   8  06:02:07  -8.12  -4.92  -270.379777    2             

Converged after 8 iterations.

Dipole moment: (41.152413, -1.466916, 0.073261) |e|*Ang

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

Kinetic:       -608.700484
Potential:     +455.625121
External:        +0.000000
XC:            -128.030968
Entropy (-ST):   -0.517726
Local:          +10.985416
--------------------------
Free energy:   -270.638640
Extrapolated:  -270.379777

Fermi level: -2.26522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52531    0.23273
  0   296     -2.49063    0.22625
  0   297     -2.35138    0.17575
  0   298     -2.03119    0.02196

  1   295     -2.60004    0.24151
  1   296     -2.54471    0.23560
  1   297     -2.43571    0.21154
  1   298     -2.37380    0.18690



Forces in eV/Ang:
  0 Cu    0.00270   -0.00175    0.03495
  1 Cu   -0.00582   -0.00157    0.04682
  2 Cu   -0.00054   -0.00364    0.03694
  3 Cu    0.00276   -0.00111    0.02686
  4 Cu    0.00605   -0.02804   -0.07555
  5 Cu    0.01814    0.01560    0.03821
  6 Cu   -0.00016   -0.03551   -0.03550
  7 Cu    0.00130   -0.01478   -0.06224
  8 Cu   -0.01530    0.00610    0.01607
  9 Cu    0.00715   -0.00788   -0.00637
 10 Cu    0.00334    0.00040    0.00335
 11 Cu    0.00454    0.00527   -0.02279
 12 Cu   -0.01214    0.00742   -0.03343
 13 Cu   -0.01458    0.01498   -0.02255
 14 Cu   -0.00820    0.00238   -0.01702
 15 Cu   -0.02344    0.01120   -0.00669
 16 Cu   -0.00064    0.00343    0.04710
 17 Cu    0.00932   -0.00044    0.03667
 18 Cu    0.00576    0.00246    0.03415
 19 Cu   -0.00739   -0.00053    0.03837
 20 Cu   -0.00203   -0.05909   -0.02713
 21 Cu    0.00908   -0.00498   -0.05821
 22 Cu   -0.01945    0.00037   -0.07286
 23 Cu    0.01266    0.00007    0.00146
 24 Cu    0.01197    0.00859    0.00062
 25 Cu    0.01339    0.00590   -0.00840
 26 Cu    0.01492   -0.00062   -0.00277
 27 Cu    0.00884    0.00833   -0.00768
 28 Cu    0.00896    0.02439   -0.00881
 29 Cu    0.01295    0.01316   -0.01103
 30 Cu   -0.00069    0.00004    0.04621
 31 Cu    0.00402   -0.00028    0.04426
 32 Cu    0.01790    0.00071   -0.07605
 33 Cu    0.01152   -0.02989   -0.09005
 34 Cu    0.00831    0.00879   -0.00815
 35 Cu    0.00371    0.00115   -0.00754
 36 Cu   -0.00912    0.00652   -0.01016
 37 Cu   -0.00277    0.01408    0.03320
 38 Cu   -0.00321    0.00502    0.03902
 39 Cu   -0.00072    0.00478    0.05025
 40 Cu   -0.00465   -0.01353   -0.09310
 41 Cu    0.02016   -0.02597   -0.08732
 42 Cu    0.01238   -0.00605   -0.04834
 43 Cu    0.01347   -0.00438   -0.00099
 44 Cu    0.00519   -0.00162    0.01230
 45 Cu    0.00582    0.01812    0.00057
 46 Cu    0.00515    0.01324    0.00978
 47 Cu   -0.00374    0.02498    0.00635
 48 H     0.07349   -0.06190    0.06642
 49 H    -0.22396   -0.03596   -0.07166
 50 H     0.02299   -0.00704   -0.02729
 51 H    -0.01241    0.00994    0.00156
 52 H    -0.00018    0.00170    0.01978
 53 H     0.01410   -0.01062   -0.00110
 54 H     0.00964   -0.02177    0.01701
 55 H     0.00020    0.00738    0.00040
 56 H     0.00510    0.02805   -0.00545
 57 H    -0.00164   -0.02376    0.00772
 58 H    -0.00531   -0.03907   -0.00087
 59 H    -0.00143   -0.01179    0.00170
 60 H     0.00926    0.00494    0.00551
 61 H     0.02284    0.02049    0.01457
 62 H     0.00525   -0.03514    0.00524
 63 H    -0.01619   -0.01225    0.01880
 64 H    -0.01796    0.00759    0.01705
 65 H     0.00885    0.00586    0.00871
 66 O     0.02136    0.02488   -0.01905
 67 O    -0.00873    0.01431    0.00562
 68 O    -0.00429   -0.01867    0.00480
 69 O     0.02129   -0.01704    0.03293
 70 O     0.00483   -0.01753    0.00769
 71 O     0.01190    0.00065    0.00848
 72 O    -0.01223   -0.01796   -0.02653
 73 O    -0.00361    0.00510    0.01208

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.167700    1.464154   14.199660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457601    3.677541   14.177546    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766317    1.467145   14.204924    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027703    3.678341   14.189388    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327054    4.411479   16.339560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063589    2.181340   16.362039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738286    4.413438   16.257183    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490876    2.171520   16.280032    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739183    5.912786   14.189267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026150    8.130440   14.184865    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303167    5.888917   14.210042    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590022    8.137653   14.177655    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605062    6.624465   16.267261    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317039    8.819027   16.289260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027937    6.622877   16.302562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314333    1.449103   14.196207    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595819    3.681154   14.181523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203951    4.416810   16.239951    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642291    2.163765   16.324359    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165790    5.914695   14.178690    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457061    8.132580   14.171754    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753169    8.854972   16.259265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460232    6.637594   16.285799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179695    8.843788   16.251465    ( 0.0000,  0.0000,  0.0000)
  48 H      0.363785    1.775328   19.788948    ( 0.0000,  0.0000,  0.0000)
  49 H      6.428089    2.950256   17.237695    ( 0.0000,  0.0000,  0.0000)
  50 H      6.655002    2.500856   20.062056    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993636    4.619136   19.663058    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165296    4.538229   18.583520    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715123    3.870042   19.691498    ( 0.0000,  0.0000,  0.0000)
  54 H      1.332683    4.784389   18.544203    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723854    1.503387   20.267855    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631742    3.082203   20.290070    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369968    6.113168   19.665991    ( 0.0000,  0.0000,  0.0000)
  58 H      7.380940    7.037190   18.568681    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102067    6.809166   20.127519    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019305    8.947139   19.649141    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193385    8.900117   18.569383    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827844    8.372851   19.695163    ( 0.0000,  0.0000,  0.0000)
  63 H      1.346348    9.328781   18.561563    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659275    5.895721   20.076331    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612549    7.623661   20.077612    ( 0.0000,  0.0000,  0.0000)
  66 O      7.567825    2.612151   19.610200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014012    4.601376   19.574411    ( 0.0000,  0.0000,  0.0000)
  68 O      1.388769    0.298732   19.558902    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145726    2.314123   20.664969    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518579    6.973021   19.566383    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041284    8.878222   19.563986    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304965    4.735627   19.548199    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110549    6.764490   20.464360    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:04  -5.18   +inf  -270.380733    2             
iter:   2  06:06:07  -6.32  -4.00  -270.380448    2             
iter:   3  06:07:11  -6.47  -4.14  -270.380279    2             
iter:   4  06:08:14  -6.27  -4.23  -270.380242    2             
iter:   5  06:09:17  -6.86  -4.52  -270.380272    2             
iter:   6  06:10:21  -7.44  -4.70  -270.380271    2             

Converged after 6 iterations.

Dipole moment: (41.112614, -1.537103, 0.071918) |e|*Ang

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

Kinetic:       -608.714755
Potential:     +455.639398
External:        +0.000000
XC:            -128.031312
Entropy (-ST):   -0.517694
Local:          +10.985244
--------------------------
Free energy:   -270.639119
Extrapolated:  -270.380271

Fermi level: -2.26593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52597    0.23272
  0   296     -2.49120    0.22622
  0   297     -2.35211    0.17576
  0   298     -2.03190    0.02196

  1   295     -2.60079    0.24151
  1   296     -2.54537    0.23559
  1   297     -2.43650    0.21157
  1   298     -2.37448    0.18688



Forces in eV/Ang:
  0 Cu    0.00231   -0.00008    0.03739
  1 Cu   -0.00613   -0.00098    0.04731
  2 Cu   -0.00033   -0.00196    0.03924
  3 Cu    0.00253   -0.00059    0.02872
  4 Cu    0.00432   -0.02975   -0.07761
  5 Cu    0.01773    0.01616    0.04001
  6 Cu    0.00025   -0.03635   -0.03961
  7 Cu   -0.00071   -0.01447   -0.06287
  8 Cu   -0.00999    0.00420    0.00974
  9 Cu    0.00717   -0.00602   -0.00640
 10 Cu    0.00164   -0.00074    0.00160
 11 Cu    0.00173    0.00491   -0.01977
 12 Cu   -0.01265    0.01565   -0.02915
 13 Cu   -0.01430    0.01465   -0.01558
 14 Cu   -0.00855    0.00640   -0.00964
 15 Cu   -0.01750    0.01156   -0.00143
 16 Cu   -0.00038    0.00199    0.04722
 17 Cu    0.00959   -0.00110    0.03797
 18 Cu    0.00538    0.00086    0.03509
 19 Cu   -0.00751   -0.00113    0.03964
 20 Cu   -0.00204   -0.05813   -0.02704
 21 Cu    0.00829   -0.00483   -0.05992
 22 Cu   -0.01789    0.00016   -0.07468
 23 Cu    0.00986    0.00221    0.00346
 24 Cu    0.00872    0.00780    0.00164
 25 Cu    0.01139    0.00700   -0.00587
 26 Cu    0.01362   -0.00070   -0.00267
 27 Cu    0.00833    0.00762   -0.00147
 28 Cu    0.00561    0.01888   -0.00408
 29 Cu    0.00886    0.01377   -0.00472
 30 Cu   -0.00052    0.00152    0.04741
 31 Cu    0.00455    0.00035    0.04500
 32 Cu    0.02000    0.00104   -0.07732
 33 Cu    0.01348   -0.03164   -0.09205
 34 Cu    0.00609    0.00677   -0.00656
 35 Cu    0.00454    0.00147   -0.00494
 36 Cu   -0.00607    0.01001   -0.00441
 37 Cu   -0.00662    0.01742    0.03747
 38 Cu   -0.00310    0.00339    0.03994
 39 Cu   -0.00088    0.00418    0.05239
 40 Cu   -0.00276   -0.01245   -0.09184
 41 Cu    0.01895   -0.02452   -0.08510
 42 Cu    0.01273   -0.00690   -0.04846
 43 Cu    0.01448   -0.00225    0.00001
 44 Cu    0.00607   -0.00041    0.00981
 45 Cu    0.00593    0.01347    0.00519
 46 Cu    0.00672    0.01200    0.01328
 47 Cu   -0.00009    0.01734    0.01017
 48 H     0.07352   -0.06644    0.06973
 49 H    -0.22362   -0.03795   -0.07155
 50 H     0.01124   -0.01161   -0.01727
 51 H    -0.00981    0.01062    0.00220
 52 H     0.00036    0.00182    0.01715
 53 H     0.01762   -0.00390   -0.00043
 54 H     0.00989   -0.01956    0.02892
 55 H    -0.00429   -0.00025   -0.00239
 56 H     0.00345    0.02799   -0.00419
 57 H    -0.00149   -0.02166    0.00786
 58 H    -0.00596   -0.03844   -0.00336
 59 H     0.00250   -0.01178    0.00089
 60 H     0.01146    0.00540    0.00557
 61 H     0.02274    0.02067    0.01484
 62 H     0.00385   -0.03361    0.00586
 63 H    -0.01700   -0.01092    0.02230
 64 H    -0.01691    0.00564    0.01654
 65 H     0.00982    0.00479    0.01026
 66 O     0.02936    0.04102   -0.02904
 67 O    -0.00955    0.01410    0.00444
 68 O    -0.00475   -0.01831    0.00255
 69 O     0.02680   -0.00876    0.03327
 70 O     0.00356   -0.01716    0.00769
 71 O     0.00737    0.00314    0.00510
 72 O    -0.01468   -0.02399   -0.03856
 73 O    -0.01097    0.00877    0.01208

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.167225    1.464219   14.200027    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457831    3.677177   14.177365    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766347    1.467017   14.204925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027973    3.678457   14.188758    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326951    4.410697   16.339198    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.063092    2.181545   16.361009    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738159    4.413237   16.256737    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.490122    2.171769   16.279786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739694    5.912695   14.189343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026556    8.130604   14.184931    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303737    5.888944   14.209926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590589    8.137506   14.177594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605358    6.624454   16.267153    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317259    8.819771   16.288980    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028609    6.622830   16.302303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314547    1.449327   14.195670    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596012    3.681186   14.180995    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203585    4.416752   16.239804    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642299    2.163809   16.324775    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166355    5.914412   14.178769    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457306    8.132361   14.172242    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753367    8.855348   16.259410    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460470    6.637770   16.286327    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179578    8.844479   16.251715    ( 0.0000,  0.0000,  0.0000)
  48 H      0.365159    1.775361   19.789586    ( 0.0000,  0.0000,  0.0000)
  49 H      6.427173    2.950455   17.237810    ( 0.0000,  0.0000,  0.0000)
  50 H      6.655231    2.501452   20.060630    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993114    4.619811   19.663089    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165277    4.538077   18.584208    ( 0.0000,  0.0000,  0.0000)
  53 H      0.715564    3.871303   19.691676    ( 0.0000,  0.0000,  0.0000)
  54 H      1.333162    4.784698   18.544190    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723856    1.503507   20.268124    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631838    3.082532   20.290403    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370009    6.112964   19.666346    ( 0.0000,  0.0000,  0.0000)
  58 H      7.380681    7.036182   18.568871    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101943    6.808853   20.127508    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019496    8.948214   19.649397    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193862    8.900662   18.569869    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827897    8.373779   19.695463    ( 0.0000,  0.0000,  0.0000)
  63 H      1.345755    9.329493   18.561567    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658598    5.895902   20.077033    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612614    7.623679   20.078056    ( 0.0000,  0.0000,  0.0000)
  66 O      7.568413    2.613562   19.610135    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013603    4.601640   19.574777    ( 0.0000,  0.0000,  0.0000)
  68 O      1.387919    0.300338   19.558870    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145934    2.313872   20.665858    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518612    6.972970   19.566620    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041348    8.878340   19.564294    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304786    4.736916   19.547665    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110422    6.764543   20.464742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:29  -4.98   +inf  -270.382984    3             
iter:   2  06:17:33  -5.11  -3.51  -270.382602    3             
iter:   3  06:18:36  -5.94  -3.65  -270.381020    2             
iter:   4  06:19:39  -6.05  -4.03  -270.380936    3             
iter:   5  06:20:43  -6.53  -4.33  -270.381002    2             
iter:   6  06:21:46  -7.05  -4.33  -270.380963    2             
iter:   7  06:22:49  -6.63  -4.50  -270.380900    2             
iter:   8  06:23:53  -7.72  -4.70  -270.380897    1             

Converged after 8 iterations.

Dipole moment: (41.064544, -1.618163, 0.073828) |e|*Ang

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

Kinetic:       -608.431142
Potential:     +455.378690
External:        +0.000000
XC:            -128.050728
Entropy (-ST):   -0.517793
Local:          +10.981180
--------------------------
Free energy:   -270.639793
Extrapolated:  -270.380897

Fermi level: -2.26495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52513    0.23274
  0   296     -2.49017    0.22621
  0   297     -2.35127    0.17583
  0   298     -2.03059    0.02189

  1   295     -2.59978    0.24151
  1   296     -2.54432    0.23558
  1   297     -2.43546    0.21155
  1   298     -2.37339    0.18683



Forces in eV/Ang:
  0 Cu    0.00307   -0.00062    0.03588
  1 Cu   -0.00576   -0.00151    0.04657
  2 Cu   -0.00081   -0.00249    0.03779
  3 Cu    0.00288   -0.00083    0.02783
  4 Cu    0.00502   -0.02935   -0.08063
  5 Cu    0.01729    0.01553    0.03926
  6 Cu    0.00039   -0.03600   -0.04386
  7 Cu    0.00003   -0.01497   -0.06612
  8 Cu   -0.00840    0.00410    0.00753
  9 Cu    0.00597   -0.00448   -0.00717
 10 Cu    0.00087    0.00054    0.00010
 11 Cu    0.00162    0.00479   -0.01939
 12 Cu   -0.01166    0.01695   -0.03489
 13 Cu   -0.01190    0.01465   -0.01673
 14 Cu   -0.00888    0.00551   -0.01657
 15 Cu   -0.01620    0.01136   -0.00516
 16 Cu   -0.00067    0.00239    0.04689
 17 Cu    0.00896   -0.00065    0.03744
 18 Cu    0.00595    0.00134    0.03464
 19 Cu   -0.00715   -0.00069    0.03893
 20 Cu   -0.00181   -0.05840   -0.02950
 21 Cu    0.00890   -0.00391   -0.06286
 22 Cu   -0.01776    0.00107   -0.07706
 23 Cu    0.00905    0.00200    0.00066
 24 Cu    0.00969    0.00701   -0.00110
 25 Cu    0.01132    0.00639   -0.00803
 26 Cu    0.01194   -0.00002   -0.00357
 27 Cu    0.00775    0.00875   -0.00980
 28 Cu    0.00753    0.01874   -0.00896
 29 Cu    0.00931    0.01355   -0.01150
 30 Cu   -0.00082    0.00102    0.04653
 31 Cu    0.00383   -0.00018    0.04425
 32 Cu    0.01953    0.00039   -0.08007
 33 Cu    0.01330   -0.03153   -0.09421
 34 Cu    0.00649    0.00657   -0.00487
 35 Cu    0.00451    0.00127   -0.00286
 36 Cu   -0.00506    0.00805   -0.01474
 37 Cu   -0.01013    0.01896    0.03578
 38 Cu   -0.00339    0.00396    0.03967
 39 Cu   -0.00063    0.00454    0.05133
 40 Cu   -0.00277   -0.01331   -0.09391
 41 Cu    0.01976   -0.02505   -0.08711
 42 Cu    0.01333   -0.00661   -0.05012
 43 Cu    0.01379   -0.00225   -0.00222
 44 Cu    0.00506    0.00056    0.00702
 45 Cu    0.00514    0.01455   -0.00186
 46 Cu    0.00576    0.01136    0.00333
 47 Cu   -0.00066    0.01627    0.00371
 48 H     0.03686   -0.01234    0.05666
 49 H    -0.22209   -0.04018   -0.07237
 50 H     0.01019   -0.01300   -0.01026
 51 H    -0.00694    0.00913    0.00303
 52 H     0.00201    0.00145    0.00833
 53 H     0.01210   -0.00952   -0.00017
 54 H     0.00868   -0.01766    0.00835
 55 H    -0.00268    0.00007   -0.00102
 56 H     0.01753    0.00669    0.00755
 57 H    -0.00178   -0.01917    0.00833
 58 H    -0.00577   -0.03492   -0.00273
 59 H     0.00181   -0.01102    0.00243
 60 H     0.01260    0.00441    0.00471
 61 H     0.02200    0.02057    0.01071
 62 H     0.00311   -0.03060    0.00547
 63 H    -0.01741   -0.00864    0.01494
 64 H    -0.01393    0.00527    0.01558
 65 H     0.00942    0.00541    0.01073
 66 O     0.07148   -0.01445   -0.01980
 67 O    -0.01396    0.01067    0.01933
 68 O    -0.00234   -0.02108    0.01153
 69 O     0.01478    0.01562    0.01481
 70 O     0.00375   -0.01724    0.01157
 71 O     0.00359    0.00443    0.01283
 72 O    -0.00611   -0.02121   -0.01506
 73 O    -0.00802    0.00808    0.01133

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.166705    1.464281   14.200389    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458101    3.676764   14.177119    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766352    1.466865   14.204881    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028284    3.678597   14.188004    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326820    4.409830   16.338660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.062514    2.181813   16.359754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737980    4.413019   16.256128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.489257    2.172080   16.279470    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740296    5.912602   14.189419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027051    8.130792   14.184986    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304432    5.888982   14.209767    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591257    8.137332   14.177504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605719    6.624480   16.266934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317527    8.820651   16.288590    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029407    6.622801   16.301921    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314796    1.449592   14.195059    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596253    3.681227   14.180406    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.203165    4.416695   16.239514    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.642183    2.163941   16.325329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167066    5.914080   14.178845    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457607    8.132124   14.172790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753600    8.855788   16.259528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460770    6.637981   16.286862    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179462    8.845246   16.251966    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366631    1.775729   19.790379    ( 0.0000,  0.0000,  0.0000)
  49 H      6.426000    2.950630   17.237929    ( 0.0000,  0.0000,  0.0000)
  50 H      6.655310    2.502109   20.059121    ( 0.0000,  0.0000,  0.0000)
  51 H      2.992545    4.620671   19.663151    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165286    4.537890   18.584950    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716148    3.873001   19.691910    ( 0.0000,  0.0000,  0.0000)
  54 H      1.333768    4.785182   18.544270    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723786    1.503527   20.268402    ( 0.0000,  0.0000,  0.0000)
  56 H      4.632019    3.082835   20.290899    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370061    6.112813   19.666816    ( 0.0000,  0.0000,  0.0000)
  58 H      7.380335    7.034981   18.569033    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101865    6.808476   20.127488    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019781    8.949572   19.649711    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194458    8.901372   18.570443    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827897    8.374980   19.695840    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344982    9.330432   18.561583    ( 0.0000,  0.0000,  0.0000)
  64 H      4.657803    5.896088   20.077895    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612721    7.623683   20.078658    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569781    2.615322   19.609848    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013013    4.601931   19.575408    ( 0.0000,  0.0000,  0.0000)
  68 O      1.386904    0.302330   19.558866    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146273    2.313836   20.666916    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518659    6.972952   19.567043    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041327    8.878514   19.564752    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304546    4.738420   19.546926    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110170    6.764684   20.465237    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:59  -4.83   +inf  -270.383555    3             
iter:   2  06:30:02  -5.61  -3.65  -270.382152    3             
iter:   3  06:31:06  -6.05  -3.86  -270.381888    2             
iter:   4  06:32:09  -6.21  -3.97  -270.381631    3             
iter:   5  06:33:12  -6.30  -4.20  -270.381579    2             
iter:   6  06:34:16  -6.77  -4.47  -270.381570    2             
iter:   7  06:35:19  -6.64  -4.52  -270.381593    2             
iter:   8  06:36:22  -7.89  -4.70  -270.381598    2             

Converged after 8 iterations.

Dipole moment: (40.992042, -1.715458, 0.073343) |e|*Ang

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

Kinetic:       -608.831009
Potential:     +455.724829
External:        +0.000000
XC:            -127.999036
Entropy (-ST):   -0.517679
Local:          +10.982458
--------------------------
Free energy:   -270.640437
Extrapolated:  -270.381598

Fermi level: -2.26508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52517    0.23273
  0   296     -2.49015    0.22618
  0   297     -2.35137    0.17581
  0   298     -2.03096    0.02194

  1   295     -2.59988    0.24151
  1   296     -2.54440    0.23558
  1   297     -2.43572    0.21159
  1   298     -2.37362    0.18688



Forces in eV/Ang:
  0 Cu    0.00247   -0.00144    0.03466
  1 Cu   -0.00577   -0.00093    0.04582
  2 Cu   -0.00071   -0.00345    0.03641
  3 Cu    0.00252   -0.00057    0.02641
  4 Cu    0.00576   -0.02972   -0.07836
  5 Cu    0.01641    0.01550    0.04378
  6 Cu    0.00111   -0.03554   -0.04183
  7 Cu    0.00025   -0.01442   -0.06292
  8 Cu   -0.00582    0.00397    0.00660
  9 Cu    0.00495   -0.00338   -0.00420
 10 Cu    0.00072    0.00188    0.00145
 11 Cu    0.00154    0.00373   -0.01563
 12 Cu   -0.01147    0.02410   -0.03452
 13 Cu   -0.01054    0.01402   -0.01283
 14 Cu   -0.00812    0.00764   -0.01201
 15 Cu   -0.01271    0.01033   -0.00269
 16 Cu   -0.00028    0.00325    0.04590
 17 Cu    0.00948   -0.00102    0.03581
 18 Cu    0.00558    0.00213    0.03305
 19 Cu   -0.00721   -0.00108    0.03735
 20 Cu   -0.00115   -0.05860   -0.02692
 21 Cu    0.01027   -0.00404   -0.06084
 22 Cu   -0.01772    0.00081   -0.07485
 23 Cu    0.00805    0.00222    0.00292
 24 Cu    0.00858    0.00676    0.00061
 25 Cu    0.00973    0.00487   -0.00620
 26 Cu    0.00941    0.00143   -0.00105
 27 Cu    0.00744    0.00901   -0.00589
 28 Cu    0.00725    0.01508   -0.00646
 29 Cu    0.00603    0.01354   -0.00778
 30 Cu   -0.00033    0.00029    0.04533
 31 Cu    0.00419    0.00030    0.04351
 32 Cu    0.01982    0.00066   -0.07700
 33 Cu    0.01272   -0.03202   -0.09134
 34 Cu    0.00579    0.00692   -0.00110
 35 Cu    0.00326    0.00012    0.00172
 36 Cu   -0.00329    0.00863   -0.01357
 37 Cu   -0.01170    0.01999    0.03473
 38 Cu   -0.00342    0.00478    0.03801
 39 Cu   -0.00111    0.00426    0.04943
 40 Cu   -0.00233   -0.01370   -0.09112
 41 Cu    0.01980   -0.02496   -0.08357
 42 Cu    0.01367   -0.00705   -0.04803
 43 Cu    0.01167   -0.00150   -0.00017
 44 Cu    0.00435    0.00242    0.00717
 45 Cu    0.00370    0.01236    0.00085
 46 Cu    0.00581    0.01082    0.00424
 47 Cu    0.00155    0.01194    0.00611
 48 H     0.01210    0.03323    0.04543
 49 H    -0.22150   -0.04206   -0.07223
 50 H     0.03286   -0.00709   -0.01810
 51 H    -0.00920    0.00969    0.00371
 52 H     0.00143    0.00225    0.00990
 53 H     0.00383   -0.01907   -0.00053
 54 H     0.00798   -0.01459   -0.02227
 55 H     0.00564    0.01168    0.00713
 56 H     0.02855   -0.00786    0.01775
 57 H    -0.00088   -0.01794    0.00879
 58 H    -0.00476   -0.03333    0.00623
 59 H    -0.00239   -0.00991    0.00526
 60 H     0.00970    0.00464    0.00405
 61 H     0.02064    0.02081    0.01088
 62 H     0.00395   -0.02447    0.00484
 63 H    -0.01866   -0.00552    0.00826
 64 H    -0.01261    0.00619    0.01536
 65 H     0.00704    0.00744    0.01030
 66 O     0.06992   -0.05494    0.00061
 67 O    -0.00747    0.01050    0.01333
 68 O    -0.00768   -0.02617    0.01955
 69 O     0.00140    0.02096   -0.00682
 70 O    -0.00265   -0.01726    0.00033
 71 O     0.00617    0.01309    0.00939
 72 O     0.00345   -0.00887    0.01565
 73 O    -0.00232    0.00411    0.01001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.166177    1.464343   14.200742    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458391    3.676325   14.176859    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766334    1.466714   14.204820    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028629    3.678744   14.187195    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326658    4.409013   16.337955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061880    2.182140   16.358355    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737760    4.412824   16.255443    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.488342    2.172435   16.279132    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740964    5.912511   14.189533    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027611    8.131000   14.185058    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305215    5.889014   14.209593    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591977    8.137158   14.177424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606135    6.624557   16.266674    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317833    8.821603   16.288137    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030260    6.622804   16.301484    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315069    1.449903   14.194449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596514    3.681258   14.179839    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.202717    4.416656   16.239111    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.641931    2.164177   16.326013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167876    5.913716   14.178952    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457948    8.131901   14.173398    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753841    8.856256   16.259664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461121    6.638221   16.287419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179379    8.846019   16.252257    ( 0.0000,  0.0000,  0.0000)
  48 H      0.367830    1.777132   19.791165    ( 0.0000,  0.0000,  0.0000)
  49 H      6.424540    2.950739   17.238038    ( 0.0000,  0.0000,  0.0000)
  50 H      6.655625    2.502928   20.057416    ( 0.0000,  0.0000,  0.0000)
  51 H      2.991898    4.621718   19.663252    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165315    4.537684   18.585768    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716737    3.874956   19.692187    ( 0.0000,  0.0000,  0.0000)
  54 H      1.334488    4.785892   18.543961    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723783    1.503643   20.268800    ( 0.0000,  0.0000,  0.0000)
  56 H      4.632467    3.082889   20.291693    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370139    6.112747   19.667404    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379919    7.033638   18.569306    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101765    6.808064   20.127501    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020111    8.951192   19.650072    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195145    8.902252   18.571102    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827850    8.376502   19.696274    ( 0.0000,  0.0000,  0.0000)
  63 H      1.344021    9.331621   18.561511    ( 0.0000,  0.0000,  0.0000)
  64 H      4.656926    5.896297   20.078901    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612833    7.623708   20.079399    ( 0.0000,  0.0000,  0.0000)
  66 O      7.571851    2.616770   19.609678    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012362    4.602258   19.576186    ( 0.0000,  0.0000,  0.0000)
  68 O      1.385660    0.304562   19.559018    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146520    2.314081   20.667787    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518606    6.972974   19.567456    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041272    8.878886   19.565297    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304412    4.740320   19.546479    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109898    6.764847   20.465816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:29  -4.77   +inf  -270.384214    3             
iter:   2  06:42:32  -5.22  -3.58  -270.383642    3             
iter:   3  06:43:36  -6.05  -3.68  -270.382412    2             
iter:   4  06:44:39  -5.85  -4.06  -270.382253    3             
iter:   5  06:45:42  -6.33  -4.28  -270.382336    2             
iter:   6  06:46:46  -6.97  -4.37  -270.382312    2             
iter:   7  06:47:49  -6.53  -4.51  -270.382266    2             
iter:   8  06:48:52  -7.10  -4.63  -270.382246    2             
iter:   9  06:49:56  -6.89  -4.75  -270.382248    2             
iter:  10  06:50:59  -8.03  -4.99  -270.382249    2             

Converged after 10 iterations.

Dipole moment: (40.897839, -1.835852, 0.073831) |e|*Ang

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

Kinetic:       -608.666523
Potential:     +455.571752
External:        +0.000000
XC:            -128.014729
Entropy (-ST):   -0.517715
Local:          +10.986107
--------------------------
Free energy:   -270.641107
Extrapolated:  -270.382249

Fermi level: -2.26450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52464    0.23274
  0   296     -2.48935    0.22613
  0   297     -2.35081    0.17583
  0   298     -2.03024    0.02192

  1   295     -2.59926    0.24151
  1   296     -2.54370    0.23556
  1   297     -2.43515    0.21160
  1   298     -2.37300    0.18686



Forces in eV/Ang:
  0 Cu    0.00265   -0.00107    0.03648
  1 Cu   -0.00585   -0.00136    0.04726
  2 Cu   -0.00070   -0.00308    0.03831
  3 Cu    0.00276   -0.00079    0.02817
  4 Cu    0.00521   -0.03029   -0.08192
  5 Cu    0.01621    0.01447    0.04411
  6 Cu    0.00131   -0.03579   -0.04716
  7 Cu   -0.00046   -0.01546   -0.06553
  8 Cu   -0.00291    0.00208    0.00319
  9 Cu    0.00469   -0.00113   -0.00620
 10 Cu   -0.00016    0.00100   -0.00064
 11 Cu   -0.00035    0.00435   -0.01548
 12 Cu   -0.01087    0.02847   -0.03379
 13 Cu   -0.01038    0.01229   -0.01130
 14 Cu   -0.00839    0.00969   -0.01086
 15 Cu   -0.00986    0.00934   -0.00238
 16 Cu   -0.00047    0.00287    0.04748
 17 Cu    0.00929   -0.00067    0.03786
 18 Cu    0.00566    0.00177    0.03508
 19 Cu   -0.00726   -0.00071    0.03937
 20 Cu   -0.00112   -0.05831   -0.02799
 21 Cu    0.00985   -0.00243   -0.06339
 22 Cu   -0.01645    0.00213   -0.07722
 23 Cu    0.00687    0.00417    0.00068
 24 Cu    0.00768    0.00547   -0.00113
 25 Cu    0.00860    0.00628   -0.00734
 26 Cu    0.00820    0.00152   -0.00191
 27 Cu    0.00657    0.00994   -0.00634
 28 Cu    0.00671    0.01180   -0.00757
 29 Cu    0.00526    0.01473   -0.00831
 30 Cu   -0.00055    0.00058    0.04715
 31 Cu    0.00402   -0.00011    0.04501
 32 Cu    0.02057   -0.00043   -0.07970
 33 Cu    0.01388   -0.03274   -0.09439
 34 Cu    0.00500    0.00436   -0.00048
 35 Cu    0.00394    0.00061    0.00225
 36 Cu   -0.00114    0.01000   -0.01207
 37 Cu   -0.01456    0.02106    0.03393
 38 Cu   -0.00332    0.00447    0.04003
 39 Cu   -0.00089    0.00455    0.05178
 40 Cu   -0.00086   -0.01389   -0.09124
 41 Cu    0.01972   -0.02473   -0.08300
 42 Cu    0.01465   -0.00640   -0.04885
 43 Cu    0.01222    0.00088   -0.00271
 44 Cu    0.00467    0.00271    0.00371
 45 Cu    0.00390    0.01091   -0.00044
 46 Cu    0.00624    0.01054    0.00140
 47 Cu    0.00253    0.00862    0.00441
 48 H     0.01673    0.02430    0.04409
 49 H    -0.21953   -0.04304   -0.07311
 50 H     0.06198   -0.00202   -0.02654
 51 H    -0.00986    0.00823    0.00410
 52 H    -0.00007    0.00394    0.01358
 53 H    -0.00214   -0.02985   -0.00157
 54 H     0.00556   -0.01325   -0.02872
 55 H     0.01299    0.02327    0.01329
 56 H     0.02276   -0.00091    0.01507
 57 H    -0.00070   -0.01488    0.00827
 58 H    -0.00333   -0.02867    0.01054
 59 H    -0.00652   -0.00833    0.00778
 60 H     0.00242    0.00192    0.00184
 61 H     0.01726    0.01934    0.01096
 62 H     0.00309   -0.02516    0.00377
 63 H    -0.01731   -0.00616    0.01133
 64 H    -0.01034    0.00689    0.01284
 65 H     0.00450    0.00885    0.00845
 66 O     0.02361   -0.06023    0.01659
 67 O    -0.00459    0.00881    0.00758
 68 O     0.00789   -0.03456    0.01312
 69 O     0.00281    0.00128   -0.02326
 70 O    -0.00339   -0.01686   -0.00800
 71 O     0.01233    0.00877    0.00704
 72 O     0.01596    0.00171    0.02408
 73 O     0.01074   -0.00282    0.00455

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    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     1.165680    1.464379   14.201038    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458696    3.675896   14.176547    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766276    1.466547   14.204707    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028975    3.678908   14.186330    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326470    4.408318   16.337089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.061185    2.182503   16.356835    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737486    4.412686   16.254697    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.487416    2.172819   16.278777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741676    5.912455   14.189647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028223    8.131210   14.185117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306066    5.889066   14.209380    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592729    8.136983   14.177337    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606594    6.624713   16.266362    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318165    8.822583   16.287602    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031153    6.622869   16.300979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315353    1.450219   14.193858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596805    3.681290   14.179303    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.202271    4.416661   16.238622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.641495    2.164537   16.326829    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168793    5.913358   14.179046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458332    8.131700   14.174011    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754089    8.856733   16.259800    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461528    6.638491   16.287953    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179341    8.846751   16.252560    ( 0.0000,  0.0000,  0.0000)
  48 H      0.368872    1.779421   19.791944    ( 0.0000,  0.0000,  0.0000)
  49 H      6.422827    2.950769   17.238134    ( 0.0000,  0.0000,  0.0000)
  50 H      6.656674    2.504012   20.055372    ( 0.0000,  0.0000,  0.0000)
  51 H      2.991164    4.622945   19.663396    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165343    4.537488   18.586730    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717240    3.877015   19.692487    ( 0.0000,  0.0000,  0.0000)
  54 H      1.335294    4.786882   18.543169    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723972    1.504054   20.269404    ( 0.0000,  0.0000,  0.0000)
  56 H      4.633092    3.082827   20.292722    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370247    6.112845   19.668110    ( 0.0000,  0.0000,  0.0000)
  58 H      7.379451    7.032243   18.569756    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101576    6.807651   20.127581    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020365    8.953034   19.650446    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195873    8.903292   18.571853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827725    8.378324   19.696739    ( 0.0000,  0.0000,  0.0000)
  63 H      1.342892    9.333045   18.561412    ( 0.0000,  0.0000,  0.0000)
  64 H      4.656006    5.896544   20.080010    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612911    7.623777   20.080252    ( 0.0000,  0.0000,  0.0000)
  66 O      7.573845    2.617852   19.609893    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011700    4.602611   19.577016    ( 0.0000,  0.0000,  0.0000)
  68 O      1.384451    0.306881   19.559213    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146703    2.314263   20.668200    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518430    6.973062   19.567719    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041290    8.879386   19.565893    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304602    4.742817   19.546461    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109830    6.764917   20.466388    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:01  -4.90   +inf  -270.383590    2             
iter:   2  06:54:05  -6.18  -3.85  -270.383216    3             
iter:   3  06:55:08  -6.01  -4.02  -270.383048    2             
iter:   4  06:56:12  -6.61  -4.23  -270.383022    2             
iter:   5  06:57:15  -6.86  -4.23  -270.383032    2             
iter:   6  06:58:18  -7.00  -4.46  -270.383016    2             
iter:   7  06:59:22  -7.22  -4.62  -270.383015    2             
iter:   8  07:00:25  -7.85  -4.82  -270.383013    2             

Converged after 8 iterations.

Dipole moment: (40.809482, -1.969428, 0.074403) |e|*Ang

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

Kinetic:       -608.660423
Potential:     +455.573326
External:        +0.000000
XC:            -128.030760
Entropy (-ST):   -0.517685
Local:          +10.993687
--------------------------
Free energy:   -270.641855
Extrapolated:  -270.383013

Fermi level: -2.26410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52427    0.23274
  0   296     -2.48872    0.22608
  0   297     -2.35045    0.17585
  0   298     -2.02983    0.02191

  1   295     -2.59884    0.24151
  1   296     -2.54324    0.23555
  1   297     -2.43473    0.21159
  1   298     -2.37260    0.18686



Forces in eV/Ang:
  0 Cu    0.00303   -0.00132    0.03567
  1 Cu   -0.00573   -0.00140    0.04676
  2 Cu   -0.00101   -0.00343    0.03744
  3 Cu    0.00299   -0.00080    0.02759
  4 Cu    0.00591   -0.03042   -0.08339
  5 Cu    0.01577    0.01417    0.04537
  6 Cu    0.00169   -0.03540   -0.04934
  7 Cu   -0.00013   -0.01524   -0.06622
  8 Cu   -0.00095    0.00210    0.00250
  9 Cu    0.00390    0.00000   -0.00544
 10 Cu    0.00015    0.00246    0.00014
 11 Cu   -0.00099    0.00316   -0.01256
 12 Cu   -0.01003    0.03199   -0.03208
 13 Cu   -0.00880    0.01045   -0.00759
 14 Cu   -0.00715    0.00935   -0.00740
 15 Cu   -0.00681    0.00772    0.00039
 16 Cu   -0.00065    0.00314    0.04750
 17 Cu    0.00905   -0.00051    0.03752
 18 Cu    0.00594    0.00194    0.03491
 19 Cu   -0.00712   -0.00060    0.03896
 20 Cu   -0.00078   -0.05850   -0.02841
 21 Cu    0.01067   -0.00192   -0.06447
 22 Cu   -0.01611    0.00240   -0.07771
 23 Cu    0.00565    0.00421   -0.00087
 24 Cu    0.00685    0.00550   -0.00155
 25 Cu    0.00695    0.00540   -0.00767
 26 Cu    0.00560    0.00306   -0.00106
 27 Cu    0.00533    0.01038   -0.00455
 28 Cu    0.00649    0.01025   -0.00562
 29 Cu    0.00352    0.01560   -0.00587
 30 Cu   -0.00064    0.00037    0.04644
 31 Cu    0.00368   -0.00021    0.04455
 32 Cu    0.02033   -0.00055   -0.08023
 33 Cu    0.01378   -0.03293   -0.09482
 34 Cu    0.00423    0.00412    0.00314
 35 Cu    0.00294   -0.00063    0.00531
 36 Cu   -0.00010    0.00861   -0.00726
 37 Cu   -0.01486    0.02051    0.03160
 38 Cu   -0.00341    0.00476    0.03976
 39 Cu   -0.00081    0.00457    0.05114
 40 Cu   -0.00033   -0.01460   -0.09084
 41 Cu    0.02020   -0.02491   -0.08215
 42 Cu    0.01559   -0.00666   -0.04899
 43 Cu    0.00981    0.00206   -0.00420
 44 Cu    0.00362    0.00440    0.00135
 45 Cu    0.00382    0.01116    0.00181
 46 Cu    0.00558    0.01035    0.00131
 47 Cu    0.00291    0.00741    0.00581
 48 H     0.04668   -0.02286    0.05386
 49 H    -0.21867   -0.04386   -0.07459
 50 H     0.06389   -0.00109   -0.02315
 51 H    -0.00974    0.00854    0.00433
 52 H    -0.00134    0.00501    0.01608
 53 H     0.00181   -0.02531   -0.00307
 54 H     0.00420   -0.01084   -0.00431
 55 H     0.00823    0.01542    0.00940
 56 H     0.00783    0.01733    0.00695
 57 H    -0.00012   -0.01154    0.00737
 58 H    -0.00407   -0.02557    0.00461
 59 H    -0.00433   -0.00702    0.00740
 60 H     0.00012    0.00087    0.00003
 61 H     0.01531    0.01923    0.01065
 62 H     0.00033   -0.02669    0.00372
 63 H    -0.01743   -0.00514    0.01758
 64 H    -0.00881    0.00583    0.01084
 65 H     0.00410    0.00836    0.00836
 66 O    -0.01193   -0.00186    0.00207
 67 O    -0.00023    0.01008    0.00102
 68 O     0.01465   -0.03400    0.00485
 69 O     0.02558   -0.00575   -0.01451
 70 O    -0.00512   -0.01756   -0.00305
 71 O     0.01180    0.01101    0.00416
 72 O     0.01050   -0.00398   -0.00294
 73 O     0.00655   -0.00166    0.00437

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.165196    1.464397   14.201304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459031    3.675456   14.176162    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766172    1.466377   14.204542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029342    3.679088   14.185368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326239    4.407768   16.335976    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.060371    2.182919   16.355100    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737139    4.412594   16.253874    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.486433    2.173249   16.278425    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742486    5.912431   14.189744    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028938    8.131450   14.185163    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307047    5.889135   14.209093    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593545    8.136823   14.177246    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607123    6.624996   16.265995    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318556    8.823677   16.286962    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032138    6.623043   16.300394    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315665    1.450576   14.193309    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597133    3.681301   14.178812    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.201788    4.416695   16.238083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.640807    2.165067   16.327856    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169876    5.912992   14.179108    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458781    8.131537   14.174650    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754367    8.857282   16.259996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462018    6.638827   16.288519    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179350    8.847500   16.252938    ( 0.0000,  0.0000,  0.0000)
  48 H      0.370497    1.781981   19.793040    ( 0.0000,  0.0000,  0.0000)
  49 H      6.420606    2.950689   17.238180    ( 0.0000,  0.0000,  0.0000)
  50 H      6.658689    2.505532   20.052817    ( 0.0000,  0.0000,  0.0000)
  51 H      2.990270    4.624518   19.663609    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165357    4.537307   18.588001    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717795    3.879518   19.692808    ( 0.0000,  0.0000,  0.0000)
  54 H      1.336264    4.788361   18.542264    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724295    1.504677   20.270193    ( 0.0000,  0.0000,  0.0000)
  56 H      4.633695    3.083012   20.293929    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370409    6.113226   19.669008    ( 0.0000,  0.0000,  0.0000)
  58 H      7.378854    7.030716   18.570319    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101317    6.807232   20.127731    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020523    8.955289   19.650843    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196691    8.904637   18.572784    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827431    8.380597   19.697277    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341453    9.334881   18.561413    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654977    5.896841   20.081307    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612960    7.623892   20.081319    ( 0.0000,  0.0000,  0.0000)
  66 O      7.575282    2.619838   19.610247    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011046    4.603077   19.577862    ( 0.0000,  0.0000,  0.0000)
  68 O      1.383289    0.309520   19.559313    ( 0.0000,  0.0000,  0.0000)
  69 O      5.147296    2.314255   20.668338    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518056    6.973226   19.567945    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041385    8.880135   19.566550    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305059    4.746123   19.546371    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109893    6.764920   20.467014    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:40  -4.81   +inf  -270.384407    3             
iter:   2  07:05:44  -5.95  -3.81  -270.384138    3             
iter:   3  07:06:47  -6.42  -3.92  -270.383953    2             
iter:   4  07:07:50  -6.33  -4.00  -270.383883    2             
iter:   5  07:08:54  -6.45  -4.18  -270.383870    2             
iter:   6  07:09:57  -6.77  -4.41  -270.383853    2             
iter:   7  07:11:00  -6.59  -4.50  -270.383832    2             
iter:   8  07:12:04  -7.63  -4.70  -270.383824    2             

Converged after 8 iterations.

Dipole moment: (40.745235, -2.136231, 0.075641) |e|*Ang

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

Kinetic:       -608.488925
Potential:     +455.434911
External:        +0.000000
XC:            -128.065845
Entropy (-ST):   -0.517702
Local:          +10.994886
--------------------------
Free energy:   -270.642675
Extrapolated:  -270.383824

Fermi level: -2.26324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52353    0.23276
  0   296     -2.48761    0.22603
  0   297     -2.34966    0.17589
  0   298     -2.02889    0.02190

  1   295     -2.59794    0.24150
  1   296     -2.54226    0.23554
  1   297     -2.43389    0.21160
  1   298     -2.37171    0.18685



Forces in eV/Ang:
  0 Cu    0.00250   -0.00019    0.03651
  1 Cu   -0.00573   -0.00060    0.04659
  2 Cu   -0.00088   -0.00234    0.03825
  3 Cu    0.00258   -0.00004    0.02809
  4 Cu    0.00494   -0.03189   -0.08662
  5 Cu    0.01506    0.01439    0.04674
  6 Cu    0.00286   -0.03611   -0.05378
  7 Cu   -0.00128   -0.01481   -0.06730
  8 Cu    0.00190    0.00128   -0.00054
  9 Cu    0.00370    0.00193   -0.00609
 10 Cu   -0.00025    0.00192   -0.00144
 11 Cu   -0.00338    0.00345   -0.01011
 12 Cu   -0.01086    0.03706   -0.02992
 13 Cu   -0.00835    0.01001   -0.00538
 14 Cu   -0.00531    0.01289   -0.00694
 15 Cu   -0.00353    0.00726   -0.00089
 16 Cu   -0.00015    0.00213    0.04653
 17 Cu    0.00928   -0.00148    0.03713
 18 Cu    0.00569    0.00097    0.03448
 19 Cu   -0.00699   -0.00148    0.03849
 20 Cu   -0.00034   -0.05771   -0.02904
 21 Cu    0.01061   -0.00165   -0.06705
 22 Cu   -0.01427    0.00185   -0.08022
 23 Cu    0.00419    0.00586   -0.00041
 24 Cu    0.00386    0.00484   -0.00146
 25 Cu    0.00438    0.00604   -0.00629
 26 Cu    0.00430    0.00385   -0.00152
 27 Cu    0.00337    0.00939   -0.00543
 28 Cu    0.00442    0.00523   -0.00589
 29 Cu    0.00110    0.01557   -0.00563
 30 Cu   -0.00026    0.00123    0.04667
 31 Cu    0.00407    0.00061    0.04460
 32 Cu    0.02190   -0.00004   -0.08179
 33 Cu    0.01462   -0.03445   -0.09738
 34 Cu    0.00304    0.00211    0.00297
 35 Cu    0.00340   -0.00085    0.00578
 36 Cu    0.00225    0.01074   -0.00625
 37 Cu   -0.01522    0.02060    0.02871
 38 Cu   -0.00368    0.00374    0.03942
 39 Cu   -0.00119    0.00393    0.05146
 40 Cu    0.00158   -0.01393   -0.09038
 41 Cu    0.01946   -0.02367   -0.08046
 42 Cu    0.01625   -0.00733   -0.05001
 43 Cu    0.00930    0.00442   -0.00508
 44 Cu    0.00430    0.00516   -0.00201
 45 Cu    0.00473    0.00785   -0.00139
 46 Cu    0.00721    0.00888   -0.00288
 47 Cu    0.00385    0.00405    0.00243
 48 H     0.05137   -0.03385    0.05431
 49 H    -0.21715   -0.04302   -0.07537
 50 H     0.02297   -0.00554    0.00307
 51 H    -0.00440    0.00728    0.00422
 52 H    -0.00060    0.00551    0.00775
 53 H     0.01060   -0.01189   -0.00512
 54 H     0.00263   -0.00795    0.02058
 55 H    -0.00278   -0.00351   -0.00072
 56 H     0.00091    0.02201    0.00409
 57 H     0.00055   -0.00843    0.00599
 58 H    -0.00551   -0.02091   -0.00749
 59 H     0.00229   -0.00574    0.00507
 60 H     0.00438   -0.00207   -0.00235
 61 H     0.01379    0.01827    0.00629
 62 H    -0.00241   -0.02909    0.00372
 63 H    -0.01658   -0.00401    0.01731
 64 H    -0.00562    0.00313    0.00724
 65 H     0.00571    0.00619    0.00863
 66 O     0.03255    0.01841   -0.02775
 67 O    -0.00505    0.00960    0.01071
 68 O     0.02223   -0.02909    0.00478
 69 O     0.04104    0.01248   -0.00276
 70 O    -0.00316   -0.01614    0.00997
 71 O     0.00317    0.00694    0.00915
 72 O     0.00027   -0.02117   -0.02827
 73 O    -0.00392    0.00345    0.00543

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164784    1.464381   14.201472    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459394    3.675049   14.175671    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.766001    1.466191   14.204280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029673    3.679298   14.184346    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325924    4.407532   16.334606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.059417    2.183401   16.353167    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736732    4.412653   16.252968    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.485453    2.173729   16.278050    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743373    5.912488   14.189834    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029704    8.131715   14.185193    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308118    5.889248   14.208747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594403    8.136703   14.177135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607682    6.625425   16.265540    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318961    8.824802   16.286192    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033164    6.623365   16.299717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315982    1.450939   14.192820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597512    3.681286   14.178392    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.201310    4.416827   16.237510    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.639810    2.165813   16.329099    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171139    5.912675   14.179111    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459319    8.131445   14.175241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754693    8.857849   16.260189    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462637    6.639215   16.289024    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179432    8.848200   16.253328    ( 0.0000,  0.0000,  0.0000)
  48 H      0.372974    1.784624   19.794585    ( 0.0000,  0.0000,  0.0000)
  49 H      6.417730    2.950491   17.238135    ( 0.0000,  0.0000,  0.0000)
  50 H      6.660904    2.507477   20.050294    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989320    4.626498   19.663901    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165381    4.537162   18.589443    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718637    3.882890   19.693096    ( 0.0000,  0.0000,  0.0000)
  54 H      1.337412    4.790535   18.541833    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724517    1.505105   20.270921    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634138    3.083612   20.295254    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370652    6.114058   19.670111    ( 0.0000,  0.0000,  0.0000)
  58 H      7.378056    7.029163   18.570715    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101137    6.806848   20.127901    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020676    8.957955   19.651217    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197591    8.906353   18.573833    ( 0.0000,  0.0000,  0.0000)
  62 H      0.826847    8.383305   19.697888    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339658    9.337215   18.561545    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653898    5.897139   20.082742    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613020    7.624017   20.082652    ( 0.0000,  0.0000,  0.0000)
  66 O      7.577154    2.623394   19.610050    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010295    4.603694   19.578961    ( 0.0000,  0.0000,  0.0000)
  68 O      1.382364    0.312605   19.559318    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148755    2.314469   20.668426    ( 0.0000,  0.0000,  0.0000)
  70 O      7.517477    6.973534   19.568433    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041373    8.881092   19.567403    ( 0.0000,  0.0000,  0.0000)
  72 O      1.305597    4.749996   19.545597    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109867    6.764977   20.467734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:17  -4.55   +inf  -270.386630    3             
iter:   2  07:18:20  -5.71  -3.66  -270.385344    3             
iter:   3  07:19:24  -5.71  -3.88  -270.384886    3             
iter:   4  07:20:27  -6.26  -4.07  -270.384982    2             
iter:   5  07:21:31  -6.05  -4.00  -270.384960    2             
iter:   6  07:22:34  -6.70  -4.25  -270.384872    2             
iter:   7  07:23:37  -6.40  -4.41  -270.384852    2             
iter:   8  07:24:41  -7.47  -4.62  -270.384845    2             

Converged after 8 iterations.

Dipole moment: (40.676470, -2.322142, 0.076097) |e|*Ang

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

Kinetic:       -608.390090
Potential:     +455.344298
External:        +0.000000
XC:            -128.076218
Entropy (-ST):   -0.517629
Local:          +10.995980
--------------------------
Free energy:   -270.643659
Extrapolated:  -270.384845

Fermi level: -2.26275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52302    0.23276
  0   296     -2.48684    0.22597
  0   297     -2.34918    0.17589
  0   298     -2.02850    0.02192

  1   295     -2.59739    0.24150
  1   296     -2.54171    0.23553
  1   297     -2.43335    0.21158
  1   298     -2.37136    0.18691



Forces in eV/Ang:
  0 Cu    0.00297   -0.00174    0.03561
  1 Cu   -0.00611   -0.00209    0.04600
  2 Cu   -0.00083   -0.00405    0.03700
  3 Cu    0.00339   -0.00143    0.02687
  4 Cu    0.00635   -0.03159   -0.08866
  5 Cu    0.01509    0.01179    0.04724
  6 Cu    0.00294   -0.03543   -0.05544
  7 Cu   -0.00065   -0.01669   -0.06810
  8 Cu    0.00236    0.00097    0.00138
  9 Cu    0.00218    0.00400   -0.00400
 10 Cu    0.00030    0.00251   -0.00062
 11 Cu   -0.00373    0.00352   -0.00894
 12 Cu   -0.00818    0.03854   -0.02581
 13 Cu   -0.00778    0.00786    0.00183
 14 Cu   -0.00570    0.01351   -0.00274
 15 Cu   -0.00357    0.00580    0.00385
 16 Cu   -0.00091    0.00360    0.04742
 17 Cu    0.00921    0.00021    0.03771
 18 Cu    0.00577    0.00225    0.03476
 19 Cu   -0.00748    0.00010    0.03925
 20 Cu   -0.00029   -0.05816   -0.02909
 21 Cu    0.01136    0.00115   -0.06787
 22 Cu   -0.01399    0.00421   -0.07928
 23 Cu    0.00244    0.00714   -0.00386
 24 Cu    0.00268    0.00371   -0.00440
 25 Cu    0.00308    0.00640   -0.00857
 26 Cu    0.00278    0.00408   -0.00192
 27 Cu    0.00439    0.00944   -0.00326
 28 Cu    0.00588    0.00318   -0.00128
 29 Cu   -0.00185    0.01587   -0.00267
 30 Cu   -0.00082    0.00008    0.04608
 31 Cu    0.00362   -0.00091    0.04415
 32 Cu    0.02090   -0.00234   -0.08218
 33 Cu    0.01430   -0.03404   -0.09755
 34 Cu    0.00308    0.00101    0.00410
 35 Cu    0.00281   -0.00082    0.00782
 36 Cu    0.00337    0.00955   -0.00564
 37 Cu   -0.00990    0.01841    0.02865
 38 Cu   -0.00303    0.00525    0.03966
 39 Cu   -0.00066    0.00514    0.05142
 40 Cu    0.00225   -0.01515   -0.08937
 41 Cu    0.02044   -0.02441   -0.07952
 42 Cu    0.01793   -0.00515   -0.04990
 43 Cu    0.00550    0.00710   -0.00634
 44 Cu    0.00203    0.00487   -0.00445
 45 Cu    0.00230    0.00705    0.00200
 46 Cu    0.00500    0.00972   -0.00308
 47 Cu    0.00442    0.00342    0.00529
 48 H     0.02825    0.01048    0.04210
 49 H    -0.21541   -0.04263   -0.07559
 50 H    -0.00593   -0.00400    0.02015
 51 H    -0.00169    0.00705    0.00511
 52 H    -0.00019    0.00546    0.00483
 53 H     0.01508   -0.00336   -0.00676
 54 H     0.00262   -0.00263    0.00470
 55 H     0.00084    0.00037    0.00154
 56 H     0.00891    0.00950    0.01106
 57 H     0.00302   -0.00748    0.00582
 58 H    -0.00563   -0.01688   -0.00487
 59 H     0.00595   -0.00394    0.00439
 60 H     0.00613   -0.00343   -0.00335
 61 H     0.01231    0.01874    0.00714
 62 H     0.00042   -0.02075    0.00338
 63 H    -0.01679    0.00036    0.00943
 64 H    -0.00323    0.00090    0.00484
 65 H     0.00641    0.00525    0.00918
 66 O     0.09082   -0.02953   -0.02647
 67 O    -0.00559    0.00818    0.01284
 68 O     0.01321   -0.03101    0.01556
 69 O     0.02690    0.02230   -0.01454
 70 O    -0.00545   -0.00871    0.00436
 71 O    -0.00002    0.00787    0.00700
 72 O    -0.00182   -0.02452   -0.00236
 73 O    -0.01002    0.00802    0.00702

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164458    1.464327   14.201596    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459738    3.674740   14.175119    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.765764    1.466009   14.203933    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029941    3.679551   14.183280    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325563    4.407737   16.333035    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.058300    2.183921   16.351216    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736230    4.412920   16.252082    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.484464    2.174239   16.277788    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744294    5.912682   14.189822    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030490    8.131990   14.185124    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309252    5.889433   14.208268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595266    8.136645   14.176987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608297    6.626045   16.265043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319419    8.825925   16.285407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034142    6.623891   16.299014    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316304    1.451285   14.192445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597927    3.681245   14.178124    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200852    4.417056   16.236920    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638599    2.166766   16.330640    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172501    5.912493   14.179010    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459890    8.131433   14.175712    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755000    8.858432   16.260479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463330    6.639701   16.289458    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179607    8.848842   16.253820    ( 0.0000,  0.0000,  0.0000)
  48 H      0.375851    1.788612   19.796400    ( 0.0000,  0.0000,  0.0000)
  49 H      6.413972    2.950155   17.237934    ( 0.0000,  0.0000,  0.0000)
  50 H      6.662597    2.509957   20.048296    ( 0.0000,  0.0000,  0.0000)
  51 H      2.988393    4.628963   19.664313    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165445    4.537071   18.591003    ( 0.0000,  0.0000,  0.0000)
  53 H      0.719948    3.887499   19.693285    ( 0.0000,  0.0000,  0.0000)
  54 H      1.338785    4.793703   18.541525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724735    1.505439   20.271602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634661    3.084362   20.296877    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371052    6.115470   19.671450    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377008    7.027704   18.570979    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101149    6.806572   20.128071    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020883    8.961033   19.651542    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198564    8.908549   18.575044    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825994    8.386666   19.698554    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337441    9.340202   18.561633    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652834    5.897388   20.084266    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613125    7.624138   20.084312    ( 0.0000,  0.0000,  0.0000)
  66 O      7.581196    2.627407   19.609253    ( 0.0000,  0.0000,  0.0000)
  67 O      4.009436    4.604477   19.580406    ( 0.0000,  0.0000,  0.0000)
  68 O      1.381453    0.316062   19.559540    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150821    2.315225   20.668111    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516580    6.974232   19.569053    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041159    8.882329   19.568431    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306180    4.754433   19.544757    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109572    6.765233   20.468613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:39  -4.47   +inf  -270.388070    3             
iter:   2  07:31:42  -5.37  -3.56  -270.387179    3             
iter:   3  07:32:45  -5.99  -3.67  -270.386410    3             
iter:   4  07:33:49  -5.90  -3.86  -270.386202    3             
iter:   5  07:34:52  -5.87  -4.05  -270.386293    3             
iter:   6  07:35:55  -6.45  -4.14  -270.386226    3             
iter:   7  07:36:59  -6.08  -4.26  -270.386137    2             
iter:   8  07:38:02  -6.93  -4.48  -270.386107    2             
iter:   9  07:39:05  -6.48  -4.45  -270.386144    2             
iter:  10  07:40:09  -7.85  -4.74  -270.386116    2             

Converged after 10 iterations.

Dipole moment: (40.539255, -2.533647, 0.078503) |e|*Ang

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

Kinetic:       -608.535651
Potential:     +455.470405
External:        +0.000000
XC:            -128.055591
Entropy (-ST):   -0.517618
Local:          +10.993531
--------------------------
Free energy:   -270.644925
Extrapolated:  -270.386116

Fermi level: -2.26088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52123    0.23277
  0   296     -2.48475    0.22592
  0   297     -2.34741    0.17594
  0   298     -2.02658    0.02190

  1   295     -2.59545    0.24149
  1   296     -2.53971    0.23551
  1   297     -2.43146    0.21157
  1   298     -2.36955    0.18694



Forces in eV/Ang:
  0 Cu    0.00276   -0.00143    0.03621
  1 Cu   -0.00606   -0.00172    0.04624
  2 Cu   -0.00088   -0.00381    0.03771
  3 Cu    0.00321   -0.00104    0.02734
  4 Cu    0.00605   -0.03260   -0.09154
  5 Cu    0.01440    0.01180    0.04745
  6 Cu    0.00420   -0.03586   -0.05791
  7 Cu   -0.00072   -0.01625   -0.06905
  8 Cu    0.00284    0.00166    0.00305
  9 Cu    0.00196    0.00522   -0.00187
 10 Cu    0.00113    0.00325    0.00021
 11 Cu   -0.00489    0.00336   -0.00596
 12 Cu   -0.00879    0.03880   -0.02282
 13 Cu   -0.00791    0.00815    0.00251
 14 Cu   -0.00465    0.01525   -0.00217
 15 Cu   -0.00293    0.00556   -0.00003
 16 Cu   -0.00063    0.00341    0.04696
 17 Cu    0.00924   -0.00013    0.03763
 18 Cu    0.00570    0.00199    0.03474
 19 Cu   -0.00729   -0.00025    0.03905
 20 Cu    0.00054   -0.05747   -0.03011
 21 Cu    0.01187    0.00149   -0.06999
 22 Cu   -0.01250    0.00374   -0.08065
 23 Cu    0.00168    0.00708   -0.00284
 24 Cu    0.00089    0.00404   -0.00335
 25 Cu    0.00136    0.00653   -0.00731
 26 Cu    0.00172    0.00494   -0.00128
 27 Cu    0.00494    0.00744   -0.00331
 28 Cu    0.00493    0.00040   -0.00247
 29 Cu   -0.00395    0.01542   -0.00356
 30 Cu   -0.00057    0.00013    0.04647
 31 Cu    0.00374   -0.00058    0.04442
 32 Cu    0.02144   -0.00208   -0.08326
 33 Cu    0.01434   -0.03500   -0.09888
 34 Cu    0.00231    0.00033    0.00429
 35 Cu    0.00260   -0.00095    0.00859
 36 Cu    0.00588    0.01216   -0.00614
 37 Cu   -0.00736    0.01669    0.02200
 38 Cu   -0.00324    0.00508    0.03950
 39 Cu   -0.00093    0.00493    0.05158
 40 Cu    0.00331   -0.01474   -0.08970
 41 Cu    0.02044   -0.02353   -0.07911
 42 Cu    0.01891   -0.00561   -0.05125
 43 Cu    0.00314    0.00820   -0.00505
 44 Cu    0.00182    0.00555   -0.00480
 45 Cu    0.00219    0.00552   -0.00333
 46 Cu    0.00423    0.00754   -0.00650
 47 Cu    0.00453    0.00330    0.00099
 48 H     0.03385    0.00620    0.03711
 49 H    -0.21195   -0.03956   -0.07619
 50 H     0.04117    0.00776   -0.00222
 51 H    -0.00245    0.00526    0.00525
 52 H    -0.00116    0.00706    0.00856
 53 H     0.00937   -0.01603   -0.00806
 54 H     0.00046    0.00013   -0.01577
 55 H     0.01537    0.02073    0.01021
 56 H     0.01093    0.00839    0.01026
 57 H     0.00265   -0.00603    0.00377
 58 H    -0.00387   -0.01221    0.00412
 59 H     0.00078   -0.00180    0.00644
 60 H    -0.00134   -0.00783   -0.00494
 61 H     0.00961    0.01701    0.00880
 62 H     0.00431   -0.01717    0.00280
 63 H    -0.01365    0.00059    0.01380
 64 H    -0.00108    0.00151    0.00115
 65 H     0.00398    0.00609    0.00585
 66 O     0.01462   -0.03592    0.00894
 67 O     0.00083    0.00703    0.00397
 68 O     0.01269   -0.03320    0.01020
 69 O     0.01624    0.00129   -0.03100
 70 O    -0.00700   -0.00962   -0.00820
 71 O     0.00936    0.00997    0.00331
 72 O     0.00731    0.00018    0.02332
 73 O     0.00251    0.00146    0.00564

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H   O       H |  
 |   H|      HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164242    1.464263   14.201737    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460045    3.674598   14.174567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.765467    1.465867   14.203518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030079    3.679862   14.182254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325098    4.408544   16.331295    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.056961    2.184524   16.349284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735625    4.413526   16.251244    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483472    2.174797   16.277540    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745221    5.913050   14.189725    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031234    8.132302   14.184969    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310394    5.889724   14.207672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596098    8.136705   14.176812    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608981    6.626855   16.264497    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319902    8.826974   16.284572    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034974    6.624679   16.298249    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316606    1.451601   14.192230    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598373    3.681172   14.178077    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200493    4.417521   16.236295    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.637199    2.167943   16.332380    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173896    5.912522   14.178825    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460490    8.131553   14.176023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755270    8.859010   16.260709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464075    6.640252   16.289694    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179886    8.849430   16.254299    ( 0.0000,  0.0000,  0.0000)
  48 H      0.379486    1.794092   19.798506    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408986    2.949739   17.237449    ( 0.0000,  0.0000,  0.0000)
  50 H      6.665334    2.513474   20.046193    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987493    4.631988   19.664879    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165544    4.537120   18.592829    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721650    3.893158   19.693284    ( 0.0000,  0.0000,  0.0000)
  54 H      1.340383    4.798223   18.540685    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725464    1.506392   20.272471    ( 0.0000,  0.0000,  0.0000)
  56 H      4.635400    3.085286   20.298793    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371622    6.117659   19.673008    ( 0.0000,  0.0000,  0.0000)
  58 H      7.375696    7.026530   18.571372    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101216    6.806516   20.128314    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020910    8.964419   19.651759    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199562    8.911326   18.576513    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824926    8.390826   19.699253    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334805    9.343934   18.561868    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651867    5.897615   20.085768    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613218    7.624303   20.086265    ( 0.0000,  0.0000,  0.0000)
  66 O      7.585347    2.631713   19.608934    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008683    4.605465   19.581967    ( 0.0000,  0.0000,  0.0000)
  68 O      1.380547    0.319779   19.559877    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153280    2.315931   20.666714    ( 0.0000,  0.0000,  0.0000)
  70 O      7.515221    6.975388   19.569385    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041038    8.883994   19.569551    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307142    4.760386   19.544729    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109388    6.765521   20.469649    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:20  -4.38   +inf  -270.389006    3             
iter:   2  07:43:23  -5.54  -3.62  -270.388266    3             
iter:   3  07:44:27  -6.06  -3.75  -270.387951    3             
iter:   4  07:45:30  -6.20  -3.84  -270.387843    3             
iter:   5  07:46:33  -5.90  -4.00  -270.387914    2             
iter:   6  07:47:37  -6.79  -4.15  -270.387834    2             
iter:   7  07:48:40  -6.34  -4.31  -270.387751    2             
iter:   8  07:49:43  -7.34  -4.57  -270.387738    2             
iter:   9  07:50:46  -6.73  -4.55  -270.387769    2             
iter:  10  07:51:50  -7.49  -4.73  -270.387739    2             

Converged after 10 iterations.

Dipole moment: (40.403233, -2.778223, 0.081239) |e|*Ang

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

Kinetic:       -608.555250
Potential:     +455.494393
External:        +0.000000
XC:            -128.063629
Entropy (-ST):   -0.517591
Local:          +10.995543
--------------------------
Free energy:   -270.646534
Extrapolated:  -270.387739

Fermi level: -2.25887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51933    0.23279
  0   296     -2.48249    0.22586
  0   297     -2.34551    0.17600
  0   298     -2.02455    0.02190

  1   295     -2.59335    0.24148
  1   296     -2.53760    0.23550
  1   297     -2.42934    0.21154
  1   298     -2.36761    0.18697



Forces in eV/Ang:
  0 Cu    0.00255   -0.00133    0.03582
  1 Cu   -0.00619   -0.00174    0.04552
  2 Cu   -0.00094   -0.00376    0.03726
  3 Cu    0.00313   -0.00108    0.02686
  4 Cu    0.00590   -0.03308   -0.09433
  5 Cu    0.01381    0.01169    0.04690
  6 Cu    0.00518   -0.03588   -0.05964
  7 Cu   -0.00061   -0.01587   -0.07018
  8 Cu    0.00235    0.00277    0.00536
  9 Cu    0.00212    0.00629   -0.00026
 10 Cu    0.00246    0.00448    0.00204
 11 Cu   -0.00532    0.00333   -0.00298
 12 Cu   -0.01020    0.03530   -0.01860
 13 Cu   -0.00778    0.00695    0.00467
 14 Cu   -0.00183    0.01492   -0.00165
 15 Cu   -0.00254    0.00386   -0.00059
 16 Cu   -0.00050    0.00336    0.04616
 17 Cu    0.00940   -0.00000    0.03700
 18 Cu    0.00551    0.00183    0.03419
 19 Cu   -0.00722   -0.00019    0.03833
 20 Cu    0.00137   -0.05704   -0.03123
 21 Cu    0.01227    0.00207   -0.07188
 22 Cu   -0.01107    0.00354   -0.08135
 23 Cu    0.00086    0.00646   -0.00271
 24 Cu   -0.00040    0.00430   -0.00197
 25 Cu   -0.00048    0.00673   -0.00613
 26 Cu    0.00070    0.00517   -0.00018
 27 Cu    0.00455    0.00724   -0.00372
 28 Cu    0.00432   -0.00053   -0.00076
 29 Cu   -0.00505    0.01600   -0.00357
 30 Cu   -0.00032    0.00007    0.04600
 31 Cu    0.00394   -0.00068    0.04389
 32 Cu    0.02170   -0.00206   -0.08446
 33 Cu    0.01443   -0.03545   -0.10005
 34 Cu    0.00138    0.00033    0.00484
 35 Cu    0.00160   -0.00038    0.00816
 36 Cu    0.00724    0.01352   -0.00354
 37 Cu   -0.00477    0.01230    0.01729
 38 Cu   -0.00323    0.00502    0.03881
 39 Cu   -0.00117    0.00504    0.05114
 40 Cu    0.00414   -0.01458   -0.09031
 41 Cu    0.02059   -0.02308   -0.07928
 42 Cu    0.02013   -0.00581   -0.05243
 43 Cu   -0.00008    0.00906   -0.00451
 44 Cu    0.00074    0.00551   -0.00443
 45 Cu    0.00256    0.00555   -0.00542
 46 Cu    0.00283    0.00795   -0.00849
 47 Cu    0.00325    0.00484   -0.00072
 48 H     0.05037   -0.02144    0.03894
 49 H    -0.20677   -0.03608   -0.07790
 50 H     0.05931    0.01108   -0.01078
 51 H    -0.00078    0.00398    0.00529
 52 H    -0.00161    0.00812    0.00762
 53 H     0.00711   -0.02332   -0.00700
 54 H    -0.00144    0.00309    0.00989
 55 H     0.01068    0.00909    0.00136
 56 H     0.00770    0.01056    0.00611
 57 H    -0.00074   -0.00163    0.00028
 58 H    -0.00426   -0.00748   -0.00098
 59 H    -0.00311    0.00080    0.00727
 60 H    -0.00088   -0.01246   -0.00651
 61 H     0.00862    0.01516    0.00549
 62 H     0.00249   -0.02237    0.00384
 63 H    -0.01015    0.00084    0.01963
 64 H     0.00102    0.00416   -0.00137
 65 H     0.00234    0.00609    0.00224
 66 O    -0.02437   -0.00304    0.01224
 67 O     0.00361    0.00754    0.00132
 68 O     0.01679   -0.01883    0.00127
 69 O     0.02537    0.01532   -0.01437
 70 O    -0.00305   -0.01314   -0.00116
 71 O     0.00641    0.00999    0.00336
 72 O     0.00921    0.01430   -0.00811
 73 O     0.00814   -0.00422    0.00422

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      H     H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164121    1.464243   14.202001    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460303    3.674692   14.174084    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.765149    1.465830   14.203103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030033    3.680250   14.181379    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324420    4.409965   16.329509    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.055356    2.185209   16.347479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734988    4.414540   16.250484    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482478    2.175367   16.277297    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746113    5.913607   14.189539    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031868    8.132686   14.184772    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311462    5.890157   14.206991    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596848    8.136926   14.176650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609708    6.627889   16.263885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320379    8.827929   16.283758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035579    6.625815   16.297413    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316843    1.451895   14.192227    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598806    3.681091   14.178279    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200284    4.418340   16.235743    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.635670    2.169238   16.334228    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175193    5.912836   14.178567    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461069    8.131833   14.176166    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755503    8.859615   16.260794    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464806    6.640915   16.289636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180221    8.850044   16.254709    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384723    1.800129   19.801171    ( 0.0000,  0.0000,  0.0000)
  49 H      6.402466    2.949365   17.236475    ( 0.0000,  0.0000,  0.0000)
  50 H      6.670050    2.518259   20.043662    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986721    4.635619   19.665628    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165689    4.537404   18.594908    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723719    3.899654   19.693078    ( 0.0000,  0.0000,  0.0000)
  54 H      1.342180    4.804425   18.540254    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726602    1.507626   20.273151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636318    3.086533   20.300832    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372234    6.120905   19.674659    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374049    7.025864   18.571682    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101187    6.806830   20.128682    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020761    8.967899   19.651796    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200578    8.914742   18.578158    ( 0.0000,  0.0000,  0.0000)
  62 H      0.823533    8.395520   19.700021    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331824    9.348437   18.562560    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651097    5.897942   20.087137    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613249    7.624551   20.088412    ( 0.0000,  0.0000,  0.0000)
  66 O      7.588161    2.637566   19.609290    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008185    4.606748   19.583550    ( 0.0000,  0.0000,  0.0000)
  68 O      1.379824    0.324189   19.560037    ( 0.0000,  0.0000,  0.0000)
  69 O      5.156575    2.317162   20.664709    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513483    6.976923   19.569650    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040930    8.886155   19.570771    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308617    4.768546   19.544427    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109548    6.765639   20.470818    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:37  -4.23   +inf  -270.391622    3             
iter:   2  07:55:41  -5.50  -3.56  -270.390465    3             
iter:   3  07:56:44  -5.66  -3.74  -270.390057    3             
iter:   4  07:57:48  -5.70  -3.90  -270.390488    2             
iter:   5  07:58:51  -6.18  -3.78  -270.390075    2             
iter:   6  07:59:55  -6.53  -4.12  -270.389963    2             
iter:   7  08:00:58  -6.19  -4.29  -270.389919    2             
iter:   8  08:02:01  -7.43  -4.50  -270.389905    2             

Converged after 8 iterations.

Dipole moment: (40.323932, -3.049959, 0.084107) |e|*Ang

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

Kinetic:       -608.280159
Potential:     +455.248468
External:        +0.000000
XC:            -128.107532
Entropy (-ST):   -0.517543
Local:          +11.008088
--------------------------
Free energy:   -270.648676
Extrapolated:  -270.389905

Fermi level: -2.25669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51725    0.23281
  0   296     -2.48011    0.22582
  0   297     -2.34341    0.17604
  0   298     -2.02254    0.02194

  1   295     -2.59100    0.24147
  1   296     -2.53529    0.23548
  1   297     -2.42703    0.21150
  1   298     -2.36559    0.18705



Forces in eV/Ang:
  0 Cu    0.00218    0.00012    0.03527
  1 Cu   -0.00647   -0.00088    0.04426
  2 Cu   -0.00092   -0.00290    0.03596
  3 Cu    0.00323   -0.00025    0.02541
  4 Cu    0.00593   -0.03356   -0.09691
  5 Cu    0.01384    0.01229    0.04716
  6 Cu    0.00564   -0.03587   -0.06059
  7 Cu   -0.00101   -0.01481   -0.06989
  8 Cu    0.00230    0.00397    0.00398
  9 Cu    0.00442    0.00656    0.00040
 10 Cu    0.00514    0.00532    0.00345
 11 Cu   -0.00629    0.00287   -0.00176
 12 Cu   -0.00845    0.02982   -0.01230
 13 Cu   -0.00795    0.00493    0.00401
 14 Cu    0.00097    0.01437   -0.00142
 15 Cu    0.00160    0.00522   -0.00176
 16 Cu   -0.00034    0.00229    0.04463
 17 Cu    0.00972   -0.00081    0.03587
 18 Cu    0.00517    0.00067    0.03324
 19 Cu   -0.00724   -0.00094    0.03699
 20 Cu    0.00129   -0.05660   -0.03139
 21 Cu    0.01217    0.00218   -0.07360
 22 Cu   -0.00967    0.00231   -0.08186
 23 Cu   -0.00009    0.00555   -0.00331
 24 Cu   -0.00320    0.00517   -0.00141
 25 Cu   -0.00456    0.00621   -0.00453
 26 Cu   -0.00110    0.00494   -0.00160
 27 Cu    0.00140    0.00398   -0.00303
 28 Cu    0.00006   -0.00247    0.00099
 29 Cu   -0.00686    0.01488   -0.00119
 30 Cu   -0.00001    0.00116    0.04481
 31 Cu    0.00413    0.00004    0.04237
 32 Cu    0.02171   -0.00108   -0.08485
 33 Cu    0.01473   -0.03569   -0.10116
 34 Cu   -0.00192    0.00029    0.00224
 35 Cu   -0.00075    0.00111    0.00553
 36 Cu    0.00632    0.01142    0.00090
 37 Cu   -0.00325    0.01317    0.01503
 38 Cu   -0.00304    0.00390    0.03725
 39 Cu   -0.00150    0.00419    0.05042
 40 Cu    0.00556   -0.01456   -0.09016
 41 Cu    0.02075   -0.02256   -0.07815
 42 Cu    0.02163   -0.00610   -0.05341
 43 Cu   -0.00301    0.00928   -0.00568
 44 Cu    0.00090    0.00495   -0.00572
 45 Cu    0.00378    0.00394   -0.00585
 46 Cu    0.00380    0.00920   -0.00863
 47 Cu    0.00380    0.00348   -0.00215
 48 H     0.02209    0.02836    0.02716
 49 H    -0.20118   -0.03230   -0.07911
 50 H    -0.01426    0.00370    0.02540
 51 H     0.00464    0.00692    0.00500
 52 H    -0.00057    0.00802   -0.00082
 53 H     0.01918    0.00221   -0.00772
 54 H     0.00122    0.01450    0.00713
 55 H     0.01079    0.00771   -0.00177
 56 H     0.00442    0.01369    0.00338
 57 H     0.00137   -0.00186   -0.00219
 58 H    -0.00647   -0.00359   -0.00492
 59 H     0.00066    0.00289    0.00503
 60 H     0.00546   -0.01358   -0.00648
 61 H     0.00964    0.01564    0.00118
 62 H     0.00607   -0.01216    0.00400
 63 H    -0.00972    0.00763    0.00293
 64 H     0.00301    0.00464   -0.00275
 65 H     0.00564    0.00039    0.00364
 66 O     0.11014   -0.03548   -0.02424
 67 O    -0.00333    0.00773    0.00696
 68 O     0.00456   -0.01701    0.02039
 69 O     0.01490    0.01206    0.00159
 70 O    -0.00120    0.00245    0.00230
 71 O    -0.00541    0.00303    0.00618
 72 O    -0.00872   -0.00922   -0.00410
 73 O    -0.00744    0.00830    0.00142

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      H     H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164099    1.464345   14.202357    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460596    3.675087   14.173721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764922    1.465973   14.202763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029708    3.680722   14.180722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323536    4.411929   16.327938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053418    2.185935   16.345827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734419    4.416039   16.249832    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481649    2.176047   16.277018    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746907    5.914363   14.189228    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032236    8.133216   14.184550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312242    5.890749   14.206290    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597415    8.137344   14.176443    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610311    6.629050   16.263235    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320641    8.828711   16.283064    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035816    6.627332   16.296614    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316851    1.452177   14.192351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599109    3.681075   14.178660    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200196    4.419506   16.235488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634036    2.170757   16.336166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176227    5.913504   14.178171    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461622    8.132284   14.176054    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755741    8.860212   16.260697    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465548    6.641791   16.289242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180630    8.850656   16.254990    ( 0.0000,  0.0000,  0.0000)
  48 H      0.390625    1.808973   19.804126    ( 0.0000,  0.0000,  0.0000)
  49 H      6.393952    2.949207   17.234727    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673788    2.524099   20.042319    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986378    4.640089   19.666581    ( 0.0000,  0.0000,  0.0000)
  52 H      4.165958    4.538002   18.596885    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726761    3.908143   19.692562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.344339    4.813086   18.540208    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728238    1.509174   20.273428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637356    3.088346   20.302843    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372958    6.125317   19.676274    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371893    7.025939   18.571695    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101208    6.807675   20.129114    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020710    8.971335   19.651625    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201699    8.918973   18.579804    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821936    8.401085   19.700882    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328462    9.354037   18.563084    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650646    5.898439   20.088277    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613379    7.624673   20.090844    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595678    2.643569   19.608788    ( 0.0000,  0.0000,  0.0000)
  67 O      4.007708    4.608426   19.585388    ( 0.0000,  0.0000,  0.0000)
  68 O      1.378786    0.329251   19.560937    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160407    2.318882   20.662681    ( 0.0000,  0.0000,  0.0000)
  70 O      7.511397    6.979576   19.569963    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040322    8.888579   19.572240    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309875    4.778048   19.543984    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109390    6.766160   20.472027    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:25  -4.13   +inf  -270.394468    3             
iter:   2  08:08:28  -5.43  -3.53  -270.393438    3             
iter:   3  08:09:32  -5.78  -3.69  -270.393305    3             
iter:   4  08:10:35  -5.85  -3.70  -270.392978    3             
iter:   5  08:11:39  -5.66  -3.83  -270.392979    2             
iter:   6  08:12:42  -6.39  -4.08  -270.392887    2             
iter:   7  08:13:45  -5.75  -4.17  -270.392826    2             
iter:   8  08:14:49  -7.22  -4.38  -270.392797    2             
iter:   9  08:15:52  -6.29  -4.47  -270.392792    2             
iter:  10  08:16:56  -7.59  -4.70  -270.392786    2             

Converged after 10 iterations.

Dipole moment: (40.067451, -3.321398, 0.086130) |e|*Ang

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

Kinetic:       -608.473724
Potential:     +455.437103
External:        +0.000000
XC:            -128.097699
Entropy (-ST):   -0.517460
Local:          +11.000264
--------------------------
Free energy:   -270.651515
Extrapolated:  -270.392786

Fermi level: -2.25477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51530    0.23280
  0   296     -2.47794    0.22576
  0   297     -2.34154    0.17607
  0   298     -2.02075    0.02196

  1   295     -2.58898    0.24146
  1   296     -2.53319    0.23545
  1   297     -2.42499    0.21146
  1   298     -2.36384    0.18713



Forces in eV/Ang:
  0 Cu    0.00213    0.00034    0.03602
  1 Cu   -0.00640   -0.00081    0.04483
  2 Cu   -0.00121   -0.00273    0.03670
  3 Cu    0.00310   -0.00017    0.02610
  4 Cu    0.00563   -0.03391   -0.09805
  5 Cu    0.01321    0.01305    0.04723
  6 Cu    0.00655   -0.03569   -0.05963
  7 Cu   -0.00060   -0.01395   -0.07001
  8 Cu   -0.00018    0.00607    0.00713
  9 Cu    0.00262    0.00644    0.00409
 10 Cu    0.00429    0.00628    0.00495
 11 Cu   -0.00367    0.00330    0.00055
 12 Cu   -0.00955    0.02576   -0.00689
 13 Cu   -0.01004    0.00439    0.00743
 14 Cu    0.00130    0.01235    0.00497
 15 Cu   -0.00205    0.00629    0.00080
 16 Cu   -0.00009    0.00213    0.04540
 17 Cu    0.00983   -0.00071    0.03646
 18 Cu    0.00508    0.00027    0.03399
 19 Cu   -0.00696   -0.00096    0.03789
 20 Cu    0.00214   -0.05583   -0.03189
 21 Cu    0.01284    0.00223   -0.07459
 22 Cu   -0.00870    0.00150   -0.08137
 23 Cu   -0.00113    0.00376   -0.00134
 24 Cu   -0.00207    0.00547    0.00021
 25 Cu   -0.00477    0.00629   -0.00207
 26 Cu   -0.00138    0.00534    0.00117
 27 Cu    0.00223    0.00259    0.00134
 28 Cu    0.00138    0.00013    0.00505
 29 Cu   -0.00635    0.01300    0.00183
 30 Cu    0.00033    0.00131    0.04550
 31 Cu    0.00418    0.00007    0.04325
 32 Cu    0.02177   -0.00037   -0.08404
 33 Cu    0.01443   -0.03586   -0.09965
 34 Cu   -0.00011    0.00199    0.00321
 35 Cu   -0.00130    0.00211    0.00668
 36 Cu    0.00678    0.01207    0.00193
 37 Cu   -0.00141    0.01009    0.01272
 38 Cu   -0.00326    0.00382    0.03786
 39 Cu   -0.00192    0.00420    0.05109
 40 Cu    0.00569   -0.01384   -0.09068
 41 Cu    0.02109   -0.02193   -0.07859
 42 Cu    0.02243   -0.00636   -0.05392
 43 Cu   -0.00569    0.00705   -0.00199
 44 Cu   -0.00128    0.00560   -0.00236
 45 Cu    0.00216    0.00566   -0.00395
 46 Cu    0.00072    0.00809   -0.00539
 47 Cu    0.00142    0.00726    0.00064
 48 H     0.06621   -0.06078    0.04358
 49 H    -0.18714   -0.02977   -0.07586
 50 H     0.07140    0.00925   -0.01714
 51 H    -0.00045    0.00577    0.00447
 52 H    -0.00122    0.00863    0.00118
 53 H     0.01397   -0.00757   -0.00544
 54 H     0.00043    0.01748   -0.00925
 55 H     0.01564    0.01023   -0.00377
 56 H     0.00783    0.01021    0.00019
 57 H    -0.00209   -0.00259   -0.00572
 58 H    -0.00412    0.00086    0.00308
 59 H     0.00167    0.00480    0.00465
 60 H    -0.01036   -0.01504   -0.00480
 61 H     0.00734    0.01195    0.00883
 62 H     0.00655   -0.01377    0.00486
 63 H    -0.00415    0.00458    0.02415
 64 H     0.00324    0.00470   -0.00495
 65 H     0.00232    0.00328   -0.00158
 66 O    -0.06192    0.06116    0.01031
 67 O     0.00988    0.00783   -0.00456
 68 O     0.00836   -0.00402   -0.01026
 69 O     0.01543    0.01523    0.00156
 70 O    -0.00061   -0.00067   -0.00742
 71 O     0.01720    0.00568   -0.01135
 72 O    -0.00099    0.02068    0.01588
 73 O     0.00082    0.00018    0.00532

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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    1.464706   14.202990    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460829    3.675821   14.173687    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764756    1.466386   14.202596    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029186    3.681328   14.180405    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322322    4.414402   16.326837    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051000    2.186726   16.344557    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733921    4.418015   16.249629    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480793    2.176940   16.276840    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747527    5.915268   14.188878    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032358    8.133942   14.184385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312682    5.891537   14.205686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597760    8.138018   14.176333    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610804    6.630292   16.262776    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320735    8.829455   16.282721    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035654    6.629211   16.296019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316700    1.452553   14.192662    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599236    3.681188   14.179316    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200264    4.421127   16.235613    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632353    2.172433   16.338164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176821    5.914473   14.177807    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462023    8.132969   14.175833    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755900    8.860927   16.260496    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466132    6.642882   16.288654    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180985    8.851497   16.255285    ( 0.0000,  0.0000,  0.0000)
  48 H      0.399607    1.816146   19.808432    ( 0.0000,  0.0000,  0.0000)
  49 H      6.383196    2.949360   17.232015    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680892    2.531243   20.040153    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986286    4.645384   19.667733    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166349    4.539037   18.598810    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730596    3.918056   19.691775    ( 0.0000,  0.0000,  0.0000)
  54 H      1.346842    4.824483   18.539768    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730681    1.511243   20.273144    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638774    3.090661   20.304634    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373583    6.130833   19.677620    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369286    7.026985   18.571765    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101318    6.809190   20.129640    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019978    8.974506   19.651303    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202866    8.923948   18.581837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820174    8.407229   19.701918    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324964    9.360537   18.564600    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650550    5.899160   20.089041    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613468    7.624862   20.093305    ( 0.0000,  0.0000,  0.0000)
  66 O      7.599774    2.654371   19.609120    ( 0.0000,  0.0000,  0.0000)
  67 O      4.007946    4.610583   19.586922    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377689    0.335387   19.561152    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164913    2.321348   20.660583    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508981    6.983197   19.569815    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040349    8.891423   19.573092    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311283    4.790266   19.544424    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109295    6.766736   20.473489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:17  -3.88   +inf  -270.403383    3             
iter:   2  08:22:20  -4.64  -3.24  -270.400930    3             
iter:   3  08:23:23  -5.44  -3.33  -270.397311    3             
iter:   4  08:24:27  -5.43  -3.62  -270.396800    3             
iter:   5  08:25:30  -5.37  -3.75  -270.396811    3             
iter:   6  08:26:33  -6.14  -3.84  -270.396646    2             
iter:   7  08:27:37  -5.76  -4.01  -270.396342    3             
iter:   8  08:28:40  -6.67  -4.29  -270.396326    2             
iter:   9  08:29:43  -6.49  -4.25  -270.396372    2             
iter:  10  08:30:47  -7.48  -4.53  -270.396350    2             

Converged after 10 iterations.

Dipole moment: (39.960155, -3.604667, 0.088997) |e|*Ang

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

Kinetic:       -608.550779
Potential:     +455.486269
External:        +0.000000
XC:            -128.069899
Entropy (-ST):   -0.517420
Local:          +10.996768
--------------------------
Free energy:   -270.655060
Extrapolated:  -270.396350

Fermi level: -2.25274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51348    0.23283
  0   296     -2.47582    0.22575
  0   297     -2.33965    0.17614
  0   298     -2.01881    0.02198

  1   295     -2.58667    0.24144
  1   296     -2.53093    0.23542
  1   297     -2.42261    0.21134
  1   298     -2.36195    0.18719



Forces in eV/Ang:
  0 Cu    0.00204   -0.00009    0.03609
  1 Cu   -0.00622   -0.00108    0.04492
  2 Cu   -0.00149   -0.00319    0.03712
  3 Cu    0.00298   -0.00044    0.02661
  4 Cu    0.00485   -0.03402   -0.10100
  5 Cu    0.01189    0.01377    0.04594
  6 Cu    0.00823   -0.03536   -0.05941
  7 Cu    0.00008   -0.01339   -0.07226
  8 Cu   -0.00413    0.00874    0.00458
  9 Cu   -0.00100    0.00533    0.00267
 10 Cu    0.00211    0.00732    0.00241
 11 Cu    0.00064    0.00363   -0.00139
 12 Cu   -0.00820    0.01886   -0.00763
 13 Cu   -0.00810    0.00366    0.00274
 14 Cu    0.00287    0.00931    0.00171
 15 Cu   -0.00593    0.00640   -0.00505
 16 Cu    0.00023    0.00251    0.04576
 17 Cu    0.00993   -0.00041    0.03681
 18 Cu    0.00501    0.00053    0.03420
 19 Cu   -0.00666   -0.00079    0.03800
 20 Cu    0.00311   -0.05501   -0.03445
 21 Cu    0.01373    0.00269   -0.07818
 22 Cu   -0.00778    0.00072   -0.08215
 23 Cu   -0.00298    0.00202   -0.00321
 24 Cu    0.00020    0.00563   -0.00249
 25 Cu   -0.00377    0.00521   -0.00182
 26 Cu   -0.00122    0.00582   -0.00020
 27 Cu    0.00035    0.00175   -0.00111
 28 Cu    0.00351    0.00266    0.00289
 29 Cu   -0.00272    0.01022    0.00071
 30 Cu    0.00071    0.00087    0.04588
 31 Cu    0.00413   -0.00015    0.04417
 32 Cu    0.02209    0.00069   -0.08402
 33 Cu    0.01340   -0.03572   -0.09830
 34 Cu    0.00385    0.00427    0.00067
 35 Cu   -0.00128    0.00309    0.00502
 36 Cu    0.00217    0.01026   -0.00316
 37 Cu   -0.00427    0.00993    0.00650
 38 Cu   -0.00355    0.00437    0.03834
 39 Cu   -0.00234    0.00447    0.05121
 40 Cu    0.00530   -0.01297   -0.09363
 41 Cu    0.02121   -0.02122   -0.08218
 42 Cu    0.02224   -0.00602   -0.05623
 43 Cu   -0.00838    0.00366   -0.00282
 44 Cu   -0.00506    0.00590   -0.00331
 45 Cu   -0.00009    0.00682   -0.00744
 46 Cu   -0.00292    0.00957   -0.00696
 47 Cu   -0.00248    0.00884   -0.00559
 48 H    -0.05875    0.13859   -0.01215
 49 H    -0.16867   -0.02877   -0.07116
 50 H    -0.02013    0.00593    0.02545
 51 H     0.01119    0.00761    0.00252
 52 H     0.00034    0.00843   -0.00751
 53 H     0.00616    0.00288    0.00138
 54 H     0.00060    0.02370    0.01735
 55 H     0.02607    0.02850    0.00449
 56 H     0.01462    0.00264    0.00137
 57 H    -0.00463   -0.00362   -0.00773
 58 H    -0.00592    0.00588   -0.00647
 59 H    -0.00096    0.00635    0.00551
 60 H     0.02064   -0.01387   -0.00654
 61 H     0.01254    0.01040   -0.02106
 62 H     0.01078    0.00071    0.00293
 63 H    -0.00404    0.01214   -0.02020
 64 H     0.00199    0.00173   -0.00628
 65 H     0.00238    0.00380   -0.00475
 66 O     0.19292   -0.14234    0.01610
 67 O    -0.00211    0.01283    0.00029
 68 O    -0.00817    0.00648    0.04262
 69 O    -0.01594   -0.00355   -0.00064
 70 O     0.00463    0.00336    0.00733
 71 O    -0.02208    0.00700    0.02064
 72 O     0.00400    0.02995   -0.01856
 73 O     0.00679    0.00448    0.00426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.164002    1.464785   14.203022    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460782    3.675878   14.173738    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764747    1.466452   14.202608    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029188    3.681360   14.180447    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322264    4.414453   16.326912    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050927    2.186739   16.344592    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733947    4.418082   16.249683    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480745    2.176988   16.276803    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747474    5.915283   14.188852    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032333    8.133984   14.184369    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312624    5.891567   14.205706    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597718    8.138074   14.176340    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610763    6.630300   16.262790    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320723    8.829476   16.282768    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035610    6.629260   16.296049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316709    1.452596   14.192672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599202    3.681224   14.179355    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200249    4.421202   16.235635    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632310    2.172473   16.338127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176707    5.914501   14.177804    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461955    8.133019   14.175804    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755863    8.860968   16.260441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466064    6.642945   16.288602    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180934    8.851564   16.255229    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398993    1.817730   19.808175    ( 0.0000,  0.0000,  0.0000)
  49 H      6.382811    2.949420   17.231824    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680658    2.531435   20.040415    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986451    4.645550   19.667752    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166389    4.539131   18.598716    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730670    3.918376   19.691781    ( 0.0000,  0.0000,  0.0000)
  54 H      1.346905    4.825040   18.539956    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730940    1.511532   20.273121    ( 0.0000,  0.0000,  0.0000)
  56 H      4.638925    3.090695   20.304602    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373532    6.131002   19.677539    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369180    7.027204   18.571680    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101306    6.809330   20.129676    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020153    8.974442   19.651254    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202933    8.924079   18.581619    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820195    8.407437   19.701939    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324939    9.360760   18.564369    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650603    5.899180   20.088954    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613465    7.624890   20.093275    ( 0.0000,  0.0000,  0.0000)
  66 O      7.601638    2.653246   19.609343    ( 0.0000,  0.0000,  0.0000)
  67 O      4.007973    4.610729   19.586903    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377534    0.335639   19.561554    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164747    2.321310   20.660544    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508974    6.983400   19.569868    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040093    8.891517   19.573287    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311360    4.790824   19.544255    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109362    6.766794   20.473529    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:42  -4.88   +inf  -270.404037    3             
iter:   2  08:36:45  -4.64  -3.31  -270.400987    3             
iter:   3  08:37:48  -5.52  -3.42  -270.397194    2             
iter:   4  08:38:52  -5.96  -4.17  -270.397080    3             
iter:   5  08:39:55  -6.45  -4.39  -270.396977    2             
iter:   6  08:40:58  -6.89  -4.29  -270.396956    2             
iter:   7  08:42:01  -6.70  -4.61  -270.397007    2             
iter:   8  08:43:05  -7.62  -4.79  -270.397016    2             

Converged after 8 iterations.

Dipole moment: (39.882117, -3.609453, 0.086317) |e|*Ang

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

Kinetic:       -608.542845
Potential:     +455.497534
External:        +0.000000
XC:            -128.085607
Entropy (-ST):   -0.517346
Local:          +10.992575
--------------------------
Free energy:   -270.655689
Extrapolated:  -270.397016

Fermi level: -2.25362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51419    0.23281
  0   296     -2.47657    0.22572
  0   297     -2.34034    0.17604
  0   298     -2.01995    0.02203

  1   295     -2.58758    0.24144
  1   296     -2.53181    0.23542
  1   297     -2.42371    0.21141
  1   298     -2.36295    0.18725



Forces in eV/Ang:
  0 Cu    0.00251   -0.00021    0.03993
  1 Cu   -0.00613   -0.00106    0.04835
  2 Cu   -0.00131   -0.00328    0.04108
  3 Cu    0.00334   -0.00032    0.02987
  4 Cu    0.00502   -0.03422   -0.09809
  5 Cu    0.01232    0.01344    0.04865
  6 Cu    0.00787   -0.03572   -0.05697
  7 Cu   -0.00032   -0.01364   -0.06972
  8 Cu   -0.00219    0.00878    0.00443
  9 Cu    0.00010    0.00479    0.00449
 10 Cu    0.00157    0.00702    0.00272
 11 Cu   -0.00059    0.00337   -0.00139
 12 Cu   -0.00844    0.01966   -0.00083
 13 Cu   -0.01041    0.00492    0.01198
 14 Cu    0.00022    0.00773    0.01084
 15 Cu   -0.00755    0.00820    0.00750
 16 Cu   -0.00019    0.00243    0.04896
 17 Cu    0.00962   -0.00052    0.04028
 18 Cu    0.00540    0.00079    0.03742
 19 Cu   -0.00701   -0.00074    0.04124
 20 Cu    0.00252   -0.05463   -0.03245
 21 Cu    0.01342    0.00295   -0.07605
 22 Cu   -0.00800    0.00080   -0.08017
 23 Cu   -0.00280    0.00221   -0.00245
 24 Cu   -0.00120    0.00615   -0.00251
 25 Cu   -0.00425    0.00517   -0.00203
 26 Cu   -0.00075    0.00586   -0.00120
 27 Cu    0.00126    0.00042    0.00945
 28 Cu    0.00284    0.00409    0.01245
 29 Cu   -0.00390    0.01084    0.00848
 30 Cu    0.00007    0.00091    0.04952
 31 Cu    0.00368   -0.00006    0.04761
 32 Cu    0.02202    0.00057   -0.08152
 33 Cu    0.01353   -0.03611   -0.09560
 34 Cu    0.00206    0.00433    0.00024
 35 Cu   -0.00087    0.00361    0.00585
 36 Cu    0.00381    0.00816    0.00643
 37 Cu    0.00046    0.00970    0.01118
 38 Cu   -0.00352    0.00436    0.04146
 39 Cu   -0.00170    0.00450    0.05485
 40 Cu    0.00592   -0.01259   -0.09084
 41 Cu    0.02115   -0.02076   -0.07946
 42 Cu    0.02263   -0.00555   -0.05391
 43 Cu   -0.00707    0.00348   -0.00248
 44 Cu   -0.00347    0.00646   -0.00334
 45 Cu   -0.00112    0.00892    0.00247
 46 Cu   -0.00235    0.00819    0.00288
 47 Cu   -0.00079    0.01221    0.00761
 48 H     0.00767    0.01856    0.01402
 49 H    -0.16775   -0.02868   -0.06949
 50 H     0.02692    0.00674    0.00331
 51 H     0.00717    0.00628    0.00146
 52 H    -0.00039    0.00920   -0.00654
 53 H     0.00762   -0.00099    0.00071
 54 H    -0.00030    0.01862    0.00493
 55 H     0.01581    0.01154   -0.00372
 56 H     0.01109    0.00488   -0.00218
 57 H    -0.00368   -0.00752   -0.00851
 58 H    -0.00283    0.00543   -0.00018
 59 H     0.00159    0.00602    0.00449
 60 H     0.00646   -0.01392   -0.00585
 61 H     0.00810    0.00707   -0.00512
 62 H     0.01170   -0.00409    0.00262
 63 H    -0.00008    0.00488    0.00416
 64 H     0.00217    0.00268   -0.00651
 65 H     0.00318    0.00228   -0.00498
 66 O     0.06573   -0.01023    0.01948
 67 O     0.00383    0.01904   -0.00481
 68 O    -0.00941    0.01038    0.01318
 69 O     0.00692    0.01312    0.00497
 70 O     0.00239    0.00301    0.00082
 71 O     0.00028    0.01527   -0.00260
 72 O    -0.00545    0.03286   -0.00300
 73 O     0.00107    0.00673    0.00628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163928    1.464955   14.203089    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460695    3.675995   14.173867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764723    1.466591   14.202636    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029176    3.681426   14.180537    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322138    4.414576   16.327152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050742    2.186784   16.344779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733971    4.418209   16.249912    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480622    2.177113   16.276878    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747363    5.915317   14.188805    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032263    8.134082   14.184334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312495    5.891632   14.205743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597635    8.138196   14.176343    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610688    6.630303   16.262949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320692    8.829537   16.282987    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035500    6.629374   16.296208    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316706    1.452690   14.192688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599134    3.681307   14.179450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200238    4.421339   16.235799    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632277    2.172558   16.338108    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176480    5.914559   14.177802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461828    8.133135   14.175741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755771    8.861081   16.260443    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465927    6.643065   16.288611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180846    8.851748   16.255271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398489    1.819655   19.807944    ( 0.0000,  0.0000,  0.0000)
  49 H      6.381967    2.949543   17.231422    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680734    2.531855   20.040706    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986755    4.645888   19.667780    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166466    4.539342   18.598522    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730846    3.919006   19.691787    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347028    4.826167   18.540207    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731371    1.511944   20.272972    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639207    3.090794   20.304491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373432    6.131310   19.677357    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368992    7.027667   18.571576    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101311    6.809625   20.129740    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020356    8.974303   19.651157    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203025    8.924321   18.581348    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820255    8.407818   19.701983    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324935    9.361145   18.564173    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650718    5.899236   20.088765    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613467    7.624933   20.093208    ( 0.0000,  0.0000,  0.0000)
  66 O      7.604086    2.652441   19.609865    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008102    4.611120   19.586802    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377189    0.336227   19.562055    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164670    2.321438   20.660529    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508934    6.983827   19.569904    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039817    8.891818   19.573420    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311410    4.792051   19.544082    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109435    6.766947   20.473641    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:11  -5.01   +inf  -270.398906    3             
iter:   2  08:46:14  -5.26  -3.54  -270.398425    3             
iter:   3  08:47:18  -5.97  -3.72  -270.397199    2             
iter:   4  08:48:21  -6.14  -4.10  -270.397163    3             
iter:   5  08:49:24  -6.30  -4.31  -270.397151    2             
iter:   6  08:50:28  -6.77  -4.46  -270.397087    2             
iter:   7  08:51:31  -6.74  -4.71  -270.397083    2             
iter:   8  08:52:34  -7.80  -4.85  -270.397072    2             

Converged after 8 iterations.

Dipole moment: (39.779729, -3.631336, 0.088087) |e|*Ang

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

Kinetic:       -608.209790
Potential:     +455.209064
External:        +0.000000
XC:            -128.131707
Entropy (-ST):   -0.517442
Local:          +10.994083
--------------------------
Free energy:   -270.655793
Extrapolated:  -270.397072

Fermi level: -2.25323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51393    0.23283
  0   296     -2.47626    0.22573
  0   297     -2.34008    0.17611
  0   298     -2.01932    0.02198

  1   295     -2.58719    0.24144
  1   296     -2.53146    0.23543
  1   297     -2.42308    0.21134
  1   298     -2.36243    0.18719



Forces in eV/Ang:
  0 Cu    0.00196   -0.00120    0.03615
  1 Cu   -0.00680   -0.00190    0.04577
  2 Cu   -0.00090   -0.00414    0.03732
  3 Cu    0.00330   -0.00124    0.02717
  4 Cu    0.00462   -0.03354   -0.10011
  5 Cu    0.01212    0.01344    0.04571
  6 Cu    0.00834   -0.03504   -0.05768
  7 Cu   -0.00004   -0.01398   -0.07221
  8 Cu   -0.00473    0.00879    0.00447
  9 Cu   -0.00242    0.00537    0.00176
 10 Cu    0.00148    0.00676    0.00052
 11 Cu    0.00144    0.00428   -0.00494
 12 Cu   -0.00376    0.01911   -0.00712
 13 Cu   -0.00541    0.00342    0.00606
 14 Cu   -0.00247    0.00887    0.00233
 15 Cu   -0.01318    0.00706    0.00178
 16 Cu   -0.00020    0.00356    0.04674
 17 Cu    0.00993    0.00043    0.03694
 18 Cu    0.00484    0.00150    0.03489
 19 Cu   -0.00723    0.00017    0.03851
 20 Cu    0.00280   -0.05511   -0.03428
 21 Cu    0.01367    0.00340   -0.07751
 22 Cu   -0.00813    0.00116   -0.08094
 23 Cu   -0.00269    0.00269   -0.00442
 24 Cu    0.00138    0.00521   -0.00339
 25 Cu   -0.00204    0.00533   -0.00277
 26 Cu   -0.00139    0.00538    0.00030
 27 Cu    0.00137    0.00229    0.00259
 28 Cu    0.00636    0.00383    0.00656
 29 Cu   -0.00121    0.01239    0.00124
 30 Cu    0.00020   -0.00014    0.04632
 31 Cu    0.00441   -0.00096    0.04507
 32 Cu    0.02192    0.00035   -0.08316
 33 Cu    0.01327   -0.03527   -0.09652
 34 Cu    0.00476    0.00384    0.00066
 35 Cu   -0.00027    0.00356    0.00614
 36 Cu    0.00000    0.00727   -0.00090
 37 Cu   -0.00000    0.00974    0.00801
 38 Cu   -0.00298    0.00522    0.03919
 39 Cu   -0.00179    0.00528    0.05128
 40 Cu    0.00524   -0.01313   -0.09386
 41 Cu    0.02135   -0.02123   -0.08293
 42 Cu    0.02211   -0.00548   -0.05570
 43 Cu   -0.00807    0.00301   -0.00286
 44 Cu   -0.00492    0.00550   -0.00370
 45 Cu   -0.00125    0.00732   -0.00286
 46 Cu   -0.00472    0.00917   -0.00307
 47 Cu   -0.00444    0.01181    0.00314
 48 H     0.08844   -0.11054    0.04749
 49 H    -0.16393   -0.02983   -0.06857
 50 H     0.08123    0.00992   -0.02111
 51 H     0.00250    0.00794    0.00159
 52 H    -0.00093    0.01013   -0.00387
 53 H     0.01676    0.00516   -0.00189
 54 H     0.00010    0.02051   -0.01082
 55 H     0.00826   -0.00252   -0.01082
 56 H     0.00673    0.01077   -0.00496
 57 H    -0.00318   -0.00606   -0.00823
 58 H    -0.00209    0.00636    0.00560
 59 H     0.00403    0.00663    0.00404
 60 H    -0.01139   -0.01139   -0.00414
 61 H     0.00460    0.00689    0.01099
 62 H     0.01034   -0.00507    0.00383
 63 H     0.00052    0.00313    0.02927
 64 H     0.00368    0.00601   -0.00470
 65 H     0.00363    0.00206   -0.00341
 66 O    -0.07305    0.11979    0.01508
 67 O     0.00927    0.01788   -0.00365
 68 O    -0.00414    0.00894   -0.01324
 69 O     0.02823    0.02415    0.00887
 70 O    -0.00053    0.00261   -0.00338
 71 O     0.02138    0.01327   -0.01796
 72 O    -0.01423    0.02463    0.01645
 73 O    -0.00324    0.00506    0.00384

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163915    1.464975   14.203097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460680    3.676010   14.173877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764719    1.466607   14.202635    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029179    3.681436   14.180539    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322135    4.414590   16.327172    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050731    2.186786   16.344795    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733964    4.418224   16.249927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480592    2.177126   16.276885    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747350    5.915323   14.188796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032260    8.134091   14.184328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312485    5.891640   14.205746    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597624    8.138209   14.176347    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610681    6.630307   16.262961    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320697    8.829544   16.283007    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035493    6.629392   16.296217    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316711    1.452699   14.192690    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599128    3.681317   14.179462    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200229    4.421350   16.235809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632277    2.172568   16.338103    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176453    5.914564   14.177802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461812    8.133147   14.175732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755759    8.861092   16.260441    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465906    6.643080   16.288607    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180828    8.851771   16.255278    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398697    1.819437   19.808026    ( 0.0000,  0.0000,  0.0000)
  49 H      6.381877    2.949554   17.231378    ( 0.0000,  0.0000,  0.0000)
  50 H      6.680924    2.531911   20.040657    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986775    4.645928   19.667782    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166473    4.539370   18.598506    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730890    3.919088   19.691780    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347042    4.826295   18.540184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731392    1.511940   20.272930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639226    3.090822   20.304468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373423    6.131344   19.677335    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368976    7.027722   18.571585    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101320    6.809660   20.129746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020321    8.974293   19.651151    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203023    8.924344   18.581372    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820259    8.407853   19.701991    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324940    9.361177   18.564237    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650736    5.899252   20.088748    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613469    7.624936   20.093204    ( 0.0000,  0.0000,  0.0000)
  66 O      7.603899    2.652801   19.609918    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008136    4.611169   19.586789    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377162    0.336295   19.562017    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164737    2.321498   20.660543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508921    6.983874   19.569892    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039860    8.891857   19.573374    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311385    4.792175   19.544125    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109427    6.766963   20.473650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:57  -5.19   +inf  -270.399054    2             
iter:   2  08:59:01  -5.43  -3.71  -270.397974    2             
iter:   3  09:00:04  -6.19  -3.84  -270.397391    2             
iter:   4  09:01:07  -6.07  -4.50  -270.397245    2             
iter:   5  09:02:11  -7.28  -4.88  -270.397229    2             
iter:   6  09:03:14  -7.72  -5.11  -270.397229    2             

Converged after 6 iterations.

Dipole moment: (39.788984, -3.634022, 0.087451) |e|*Ang

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

Kinetic:       -608.228293
Potential:     +455.230344
External:        +0.000000
XC:            -128.125026
Entropy (-ST):   -0.517424
Local:          +10.984459
--------------------------
Free energy:   -270.655941
Extrapolated:  -270.397229

Fermi level: -2.25333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51402    0.23283
  0   296     -2.47636    0.22574
  0   297     -2.34016    0.17610
  0   298     -2.01948    0.02200

  1   295     -2.58726    0.24144
  1   296     -2.53156    0.23543
  1   297     -2.42328    0.21137
  1   298     -2.36257    0.18721



Forces in eV/Ang:
  0 Cu    0.00224   -0.00045    0.03778
  1 Cu   -0.00686   -0.00152    0.04676
  2 Cu   -0.00079   -0.00352    0.03845
  3 Cu    0.00369   -0.00087    0.02813
  4 Cu    0.00501   -0.03383   -0.09884
  5 Cu    0.01314    0.01372    0.04697
  6 Cu    0.00714   -0.03532   -0.05745
  7 Cu   -0.00091   -0.01357   -0.07093
  8 Cu   -0.00258    0.00875    0.00403
  9 Cu    0.00015    0.00539    0.00261
 10 Cu    0.00175    0.00663    0.00137
 11 Cu   -0.00058    0.00413   -0.00352
 12 Cu   -0.00688    0.01982   -0.00641
 13 Cu   -0.00834    0.00380    0.00714
 14 Cu   -0.00138    0.00915    0.00470
 15 Cu   -0.01016    0.00768    0.00412
 16 Cu   -0.00056    0.00283    0.04731
 17 Cu    0.00972    0.00002    0.03790
 18 Cu    0.00514    0.00093    0.03593
 19 Cu   -0.00739   -0.00018    0.03957
 20 Cu    0.00171   -0.05483   -0.03345
 21 Cu    0.01287    0.00304   -0.07648
 22 Cu   -0.00840    0.00084   -0.08078
 23 Cu   -0.00247    0.00274   -0.00293
 24 Cu   -0.00088    0.00546   -0.00243
 25 Cu   -0.00442    0.00548   -0.00219
 26 Cu   -0.00168    0.00533   -0.00012
 27 Cu    0.00103    0.00180    0.00363
 28 Cu    0.00368    0.00383    0.00776
 29 Cu   -0.00346    0.01207    0.00214
 30 Cu   -0.00018    0.00055    0.04734
 31 Cu    0.00407   -0.00062    0.04560
 32 Cu    0.02171    0.00067   -0.08292
 33 Cu    0.01409   -0.03557   -0.09638
 34 Cu    0.00203    0.00403    0.00050
 35 Cu   -0.00099    0.00384    0.00580
 36 Cu    0.00250    0.00815    0.00203
 37 Cu   -0.00055    0.00984    0.01106
 38 Cu   -0.00291    0.00456    0.03968
 39 Cu   -0.00142    0.00497    0.05261
 40 Cu    0.00613   -0.01283   -0.09280
 41 Cu    0.02148   -0.02088   -0.08105
 42 Cu    0.02309   -0.00573   -0.05477
 43 Cu   -0.00644    0.00335   -0.00260
 44 Cu   -0.00266    0.00576   -0.00299
 45 Cu   -0.00089    0.00737   -0.00324
 46 Cu   -0.00250    0.00866   -0.00174
 47 Cu   -0.00234    0.01172    0.00280
 48 H     0.07484   -0.09173    0.04292
 49 H    -0.16386   -0.03016   -0.06746
 50 H     0.07192    0.00975   -0.01764
 51 H     0.00251    0.00710    0.00188
 52 H    -0.00128    0.00951   -0.00370
 53 H     0.01699    0.00490   -0.00137
 54 H     0.00016    0.01784   -0.00844
 55 H     0.00925    0.00008   -0.00849
 56 H     0.00682    0.00990   -0.00401
 57 H    -0.00331   -0.00636   -0.00735
 58 H    -0.00214    0.00561    0.00525
 59 H     0.00396    0.00628    0.00436
 60 H    -0.00919   -0.01046   -0.00382
 61 H     0.00535    0.00685    0.00872
 62 H     0.00947   -0.00552    0.00441
 63 H     0.00036    0.00414    0.02529
 64 H     0.00336    0.00586   -0.00389
 65 H     0.00366    0.00223   -0.00280
 66 O    -0.07409    0.11814    0.01707
 67 O     0.00833    0.01665   -0.00452
 68 O    -0.00658    0.01795   -0.01095
 69 O     0.02195    0.02058    0.01308
 70 O    -0.00016    0.00244   -0.00273
 71 O     0.02260    0.01407   -0.01710
 72 O    -0.01122    0.02163    0.01801
 73 O    -0.00369    0.00449    0.00504

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163894    1.465015   14.203112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460657    3.676039   14.173900    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764713    1.466637   14.202634    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029178    3.681455   14.180546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322119    4.414621   16.327211    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050700    2.186793   16.344832    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733954    4.418257   16.249963    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480540    2.177155   16.276906    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747326    5.915333   14.188781    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032247    8.134111   14.184318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312458    5.891656   14.205751    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597601    8.138234   14.176352    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610666    6.630313   16.262989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320698    8.829560   16.283052    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035472    6.629427   16.296236    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316713    1.452719   14.192695    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599114    3.681338   14.179487    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200219    4.421376   16.235838    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632276    2.172588   16.338101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176402    5.914576   14.177801    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461784    8.133171   14.175718    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755736    8.861115   16.260434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465870    6.643109   16.288604    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180799    8.851819   16.255292    ( 0.0000,  0.0000,  0.0000)
  48 H      0.399078    1.819048   19.808179    ( 0.0000,  0.0000,  0.0000)
  49 H      6.381690    2.949573   17.231290    ( 0.0000,  0.0000,  0.0000)
  50 H      6.681282    2.532023   20.040568    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986815    4.646008   19.667787    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166486    4.539424   18.598475    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730980    3.919250   19.691768    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347070    4.826543   18.540145    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731436    1.511938   20.272851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639264    3.090876   20.304425    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373404    6.131411   19.677295    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368943    7.027829   18.571602    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101338    6.809729   20.129758    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020258    8.974274   19.651138    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203020    8.924392   18.581415    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820267    8.407923   19.702009    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324950    9.361243   18.564356    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650769    5.899283   20.088715    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613474    7.624943   20.093196    ( 0.0000,  0.0000,  0.0000)
  66 O      7.603520    2.653518   19.610030    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008201    4.611264   19.586761    ( 0.0000,  0.0000,  0.0000)
  68 O      1.377101    0.336456   19.561948    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164855    2.321608   20.660582    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508895    6.983967   19.569868    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039949    8.891937   19.573284    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311341    4.792413   19.544217    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109409    6.766994   20.473671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:20  -5.84   +inf  -270.397622    2             
iter:   2  09:07:24  -6.79  -4.36  -270.397584    2             
iter:   3  09:08:27  -7.35  -4.37  -270.397515    2             
iter:   4  09:09:30  -6.16  -4.66  -270.397489    2             
iter:   5  09:10:34  -7.29  -4.86  -270.397462    2             
iter:   6  09:11:37  -7.77  -5.16  -270.397462    2             

Converged after 6 iterations.

Dipole moment: (39.808490, -3.639004, 0.087060) |e|*Ang

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

Kinetic:       -608.235791
Potential:     +455.231381
External:        +0.000000
XC:            -128.118268
Entropy (-ST):   -0.517426
Local:          +10.983929
--------------------------
Free energy:   -270.656175
Extrapolated:  -270.397462

Fermi level: -2.25386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51455    0.23282
  0   296     -2.47690    0.22574
  0   297     -2.34069    0.17609
  0   298     -2.02002    0.02200

  1   295     -2.58781    0.24144
  1   296     -2.53210    0.23543
  1   297     -2.42377    0.21135
  1   298     -2.36308    0.18720



Forces in eV/Ang:
  0 Cu    0.00218   -0.00075    0.03717
  1 Cu   -0.00610   -0.00139    0.04595
  2 Cu   -0.00148   -0.00378    0.03820
  3 Cu    0.00291   -0.00074    0.02746
  4 Cu    0.00473   -0.03381   -0.09912
  5 Cu    0.01208    0.01338    0.04691
  6 Cu    0.00818   -0.03530   -0.05793
  7 Cu   -0.00014   -0.01385   -0.07116
  8 Cu   -0.00280    0.00809    0.00323
  9 Cu   -0.00023    0.00543    0.00243
 10 Cu    0.00155    0.00638    0.00143
 11 Cu   -0.00028    0.00412   -0.00344
 12 Cu   -0.00660    0.01989   -0.00631
 13 Cu   -0.00866    0.00377    0.00748
 14 Cu   -0.00166    0.00885    0.00522
 15 Cu   -0.01004    0.00792    0.00534
 16 Cu    0.00020    0.00303    0.04650
 17 Cu    0.00981   -0.00014    0.03752
 18 Cu    0.00510    0.00120    0.03493
 19 Cu   -0.00673   -0.00033    0.03877
 20 Cu    0.00287   -0.05481   -0.03377
 21 Cu    0.01365    0.00338   -0.07707
 22 Cu   -0.00819    0.00122   -0.08132
 23 Cu   -0.00271    0.00308   -0.00286
 24 Cu   -0.00042    0.00544   -0.00267
 25 Cu   -0.00359    0.00579   -0.00259
 26 Cu   -0.00120    0.00504   -0.00092
 27 Cu    0.00126    0.00175    0.00312
 28 Cu    0.00394    0.00401    0.00759
 29 Cu   -0.00329    0.01184    0.00190
 30 Cu    0.00057    0.00033    0.04683
 31 Cu    0.00408   -0.00050    0.04510
 32 Cu    0.02205    0.00027   -0.08319
 33 Cu    0.01328   -0.03559   -0.09679
 34 Cu    0.00239    0.00363    0.00003
 35 Cu   -0.00089    0.00407    0.00516
 36 Cu    0.00250    0.00793    0.00342
 37 Cu   -0.00053    0.00999    0.01281
 38 Cu   -0.00363    0.00481    0.03902
 39 Cu   -0.00215    0.00485    0.05204
 40 Cu    0.00533   -0.01277   -0.09294
 41 Cu    0.02111   -0.02084   -0.08134
 42 Cu    0.02205   -0.00530   -0.05519
 43 Cu   -0.00673    0.00392   -0.00313
 44 Cu   -0.00353    0.00559   -0.00345
 45 Cu   -0.00111    0.00764   -0.00338
 46 Cu   -0.00281    0.00848   -0.00174
 47 Cu   -0.00240    0.01159    0.00280
 48 H     0.04849   -0.04673    0.03128
 49 H    -0.16351   -0.03032   -0.06684
 50 H     0.05375    0.00932   -0.00865
 51 H     0.00333    0.00722    0.00202
 52 H    -0.00126    0.00944   -0.00360
 53 H     0.01519    0.00474   -0.00035
 54 H     0.00011    0.01777   -0.00330
 55 H     0.01248    0.00632   -0.00504
 56 H     0.00803    0.00851   -0.00302
 57 H    -0.00328   -0.00654   -0.00697
 58 H    -0.00243    0.00579    0.00389
 59 H     0.00302    0.00632    0.00496
 60 H    -0.00322   -0.01012   -0.00398
 61 H     0.00628    0.00726    0.00361
 62 H     0.00927   -0.00447    0.00455
 63 H    -0.00024    0.00563    0.01720
 64 H     0.00309    0.00552   -0.00375
 65 H     0.00391    0.00225   -0.00252
 66 O    -0.01625    0.06600    0.01700
 67 O     0.00590    0.01668   -0.00437
 68 O    -0.00763    0.01762   -0.00110
 69 O     0.01396    0.01329    0.01008
 70 O     0.00052    0.00285   -0.00049
 71 O     0.01360    0.01382   -0.00923
 72 O    -0.00776    0.02353    0.01103
 73 O    -0.00211    0.00518    0.00512

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163866    1.465075   14.203131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460624    3.676085   14.173935    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764704    1.466683   14.202634    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029175    3.681484   14.180559    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322092    4.414671   16.327273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050646    2.186804   16.344891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733939    4.418307   16.250024    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480465    2.177202   16.276947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747288    5.915351   14.188760    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032226    8.134142   14.184303    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312416    5.891683   14.205760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597568    8.138273   14.176356    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610642    6.630321   16.263031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320698    8.829585   16.283122    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035437    6.629481   16.296267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316713    1.452749   14.192700    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599092    3.681372   14.179522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200206    4.421416   16.235892    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632273    2.172620   16.338109    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176325    5.914596   14.177798    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461743    8.133208   14.175695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755701    8.861152   16.260423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465816    6.643152   16.288600    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180757    8.851893   16.255313    ( 0.0000,  0.0000,  0.0000)
  48 H      0.399564    1.818614   19.808372    ( 0.0000,  0.0000,  0.0000)
  49 H      6.381398    2.949602   17.231156    ( 0.0000,  0.0000,  0.0000)
  50 H      6.681766    2.532195   20.040464    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986878    4.646130   19.667796    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166505    4.539507   18.598427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731114    3.919501   19.691754    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347114    4.826923   18.540104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731516    1.511959   20.272744    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639328    3.090954   20.304363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373373    6.131512   19.677234    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368890    7.027995   18.571624    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101363    6.809836   20.129780    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020182    8.974248   19.651119    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203021    8.924467   18.581462    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820278    8.408033   19.702037    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324964    9.361353   18.564508    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650819    5.899331   20.088665    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613482    7.624954   20.093186    ( 0.0000,  0.0000,  0.0000)
  66 O      7.603116    2.654462   19.610206    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008293    4.611410   19.586715    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376999    0.336718   19.561875    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165002    2.321751   20.660641    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508857    6.984112   19.569840    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040062    8.892061   19.573171    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311289    4.792785   19.544339    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109386    6.767043   20.473706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:50  -5.97   +inf  -270.397881    3             
iter:   2  09:16:54  -6.55  -4.17  -270.397720    2             
iter:   3  09:17:57  -7.20  -4.32  -270.397709    2             
iter:   4  09:19:00  -6.27  -4.57  -270.397673    2             
iter:   5  09:20:04  -7.24  -4.74  -270.397662    2             
iter:   6  09:21:07  -7.24  -5.04  -270.397666    2             
iter:   7  09:22:10  -7.56  -5.05  -270.397666    2             

Converged after 7 iterations.

Dipole moment: (39.829516, -3.646768, 0.086474) |e|*Ang

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

Kinetic:       -608.413034
Potential:     +455.382982
External:        +0.000000
XC:            -128.092859
Entropy (-ST):   -0.517406
Local:          +10.983949
--------------------------
Free energy:   -270.656369
Extrapolated:  -270.397666

Fermi level: -2.25433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51501    0.23282
  0   296     -2.47739    0.22574
  0   297     -2.34116    0.17609
  0   298     -2.02054    0.02201

  1   295     -2.58829    0.24144
  1   296     -2.53259    0.23543
  1   297     -2.42424    0.21135
  1   298     -2.36354    0.18719



Forces in eV/Ang:
  0 Cu    0.00264   -0.00056    0.03688
  1 Cu   -0.00668   -0.00134    0.04548
  2 Cu   -0.00076   -0.00353    0.03819
  3 Cu    0.00401   -0.00051    0.02712
  4 Cu    0.00479   -0.03371   -0.09943
  5 Cu    0.01248    0.01349    0.04731
  6 Cu    0.00766   -0.03541   -0.05791
  7 Cu   -0.00057   -0.01378   -0.07137
  8 Cu   -0.00223    0.00765    0.00318
  9 Cu    0.00026    0.00503    0.00276
 10 Cu    0.00125    0.00633    0.00216
 11 Cu   -0.00056    0.00378   -0.00216
 12 Cu   -0.00771    0.02079   -0.00551
 13 Cu   -0.00994    0.00396    0.00801
 14 Cu   -0.00041    0.00865    0.00649
 15 Cu   -0.00782    0.00774    0.00557
 16 Cu   -0.00081    0.00272    0.04632
 17 Cu    0.00953   -0.00030    0.03759
 18 Cu    0.00546    0.00100    0.03470
 19 Cu   -0.00758   -0.00059    0.03854
 20 Cu    0.00210   -0.05469   -0.03356
 21 Cu    0.01299    0.00333   -0.07753
 22 Cu   -0.00831    0.00100   -0.08102
 23 Cu   -0.00266    0.00323   -0.00206
 24 Cu   -0.00067    0.00548   -0.00175
 25 Cu   -0.00382    0.00590   -0.00168
 26 Cu   -0.00077    0.00502   -0.00033
 27 Cu    0.00097    0.00168    0.00445
 28 Cu    0.00311    0.00364    0.00826
 29 Cu   -0.00316    0.01144    0.00366
 30 Cu   -0.00062    0.00069    0.04666
 31 Cu    0.00356   -0.00020    0.04487
 32 Cu    0.02201    0.00053   -0.08237
 33 Cu    0.01368   -0.03570   -0.09618
 34 Cu    0.00190    0.00365    0.00057
 35 Cu   -0.00096    0.00403    0.00543
 36 Cu    0.00263    0.00868    0.00427
 37 Cu   -0.00172    0.01025    0.01259
 38 Cu   -0.00295    0.00467    0.03882
 39 Cu   -0.00106    0.00464    0.05199
 40 Cu    0.00595   -0.01265   -0.09220
 41 Cu    0.02117   -0.02084   -0.08145
 42 Cu    0.02271   -0.00529   -0.05523
 43 Cu   -0.00623    0.00422   -0.00238
 44 Cu   -0.00354    0.00575   -0.00278
 45 Cu   -0.00097    0.00780   -0.00209
 46 Cu   -0.00258    0.00858   -0.00052
 47 Cu   -0.00169    0.01043    0.00309
 48 H     0.01767    0.00552    0.01762
 49 H    -0.16387   -0.03035   -0.06630
 50 H     0.03017    0.00979    0.00240
 51 H     0.00469    0.00769    0.00195
 52 H    -0.00099    0.00957   -0.00368
 53 H     0.01262    0.00554    0.00098
 54 H     0.00001    0.01807    0.00275
 55 H     0.01592    0.01289   -0.00156
 56 H     0.00952    0.00736   -0.00217
 57 H    -0.00342   -0.00648   -0.00676
 58 H    -0.00284    0.00595    0.00227
 59 H     0.00183    0.00630    0.00534
 60 H     0.00400   -0.00977   -0.00470
 61 H     0.00742    0.00754   -0.00273
 62 H     0.00953   -0.00279    0.00419
 63 H    -0.00067    0.00674    0.00757
 64 H     0.00276    0.00508   -0.00391
 65 H     0.00421    0.00228   -0.00259
 66 O     0.04052    0.01286    0.01798
 67 O     0.00436    0.01698   -0.00509
 68 O    -0.00914    0.01702    0.00888
 69 O     0.00643    0.00680    0.00582
 70 O     0.00112    0.00290    0.00022
 71 O     0.00484    0.01328   -0.00301
 72 O    -0.00512    0.02560    0.00327
 73 O    -0.00046    0.00546    0.00421

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163829    1.465155   14.203156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460582    3.676147   14.173987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764689    1.466747   14.202638    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029169    3.681523   14.180584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322046    4.414745   16.327365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050563    2.186820   16.344978    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733923    4.418375   16.250117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480371    2.177267   16.277009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747234    5.915378   14.188735    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032194    8.134186   14.184286    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312355    5.891722   14.205775    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597523    8.138327   14.176363    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610609    6.630332   16.263095    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320693    8.829619   16.283224    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035387    6.629554   16.296318    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316709    1.452790   14.192709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599059    3.681421   14.179571    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200191    4.421475   16.235977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632263    2.172668   16.338126    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176219    5.914628   14.177795    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461685    8.133262   14.175665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755652    8.861205   16.260411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465743    6.643213   16.288601    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180702    8.851992   16.255343    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400056    1.818327   19.808560    ( 0.0000,  0.0000,  0.0000)
  49 H      6.380985    2.949641   17.230971    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682303    2.532436   20.040384    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986975    4.646303   19.667809    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166533    4.539623   18.598361    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731289    3.919854   19.691742    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347174    4.827454   18.540084    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731651    1.512031   20.272617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639425    3.091055   20.304282    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373330    6.131653   19.677151    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368814    7.028228   18.571645    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101391    6.809986   20.129813    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020119    8.974213   19.651090    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203029    8.924573   18.581489    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820294    8.408197   19.702077    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324981    9.361514   18.564662    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650888    5.899394   20.088595    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613495    7.624970   20.093173    ( 0.0000,  0.0000,  0.0000)
  66 O      7.602897    2.655461   19.610460    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008410    4.611616   19.586647    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376846    0.337091   19.561836    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165156    2.321905   20.660704    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508809    6.984315   19.569809    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040167    8.892233   19.573055    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311237    4.793314   19.544467    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109364    6.767114   20.473754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:20  -5.75   +inf  -270.397953    3             
iter:   2  09:26:23  -6.77  -4.30  -270.397889    2             
iter:   3  09:27:26  -7.12  -4.42  -270.397813    2             
iter:   4  09:28:30  -6.40  -4.61  -270.397801    2             
iter:   5  09:29:33  -7.14  -4.75  -270.397818    2             
iter:   6  09:30:36  -7.40  -4.95  -270.397802    2             

Converged after 6 iterations.

Dipole moment: (39.843646, -3.657204, 0.085725) |e|*Ang

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

Kinetic:       -608.460247
Potential:     +455.418280
External:        +0.000000
XC:            -128.081434
Entropy (-ST):   -0.517390
Local:          +10.984294
--------------------------
Free energy:   -270.656497
Extrapolated:  -270.397802

Fermi level: -2.25479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51547    0.23282
  0   296     -2.47786    0.22574
  0   297     -2.34162    0.17610
  0   298     -2.02104    0.02202

  1   295     -2.58872    0.24144
  1   296     -2.53304    0.23543
  1   297     -2.42469    0.21135
  1   298     -2.36401    0.18720



Forces in eV/Ang:
  0 Cu    0.00239   -0.00070    0.03719
  1 Cu   -0.00612   -0.00142    0.04606
  2 Cu   -0.00136   -0.00373    0.03832
  3 Cu    0.00319   -0.00063    0.02750
  4 Cu    0.00458   -0.03354   -0.09853
  5 Cu    0.01182    0.01356    0.04767
  6 Cu    0.00834   -0.03523   -0.05725
  7 Cu   -0.00001   -0.01377   -0.07073
  8 Cu   -0.00254    0.00742    0.00284
  9 Cu   -0.00003    0.00513    0.00233
 10 Cu    0.00116    0.00628    0.00199
 11 Cu   -0.00046    0.00389   -0.00306
 12 Cu   -0.00639    0.02063   -0.00625
 13 Cu   -0.00965    0.00330    0.00756
 14 Cu   -0.00179    0.00842    0.00595
 15 Cu   -0.00909    0.00785    0.00695
 16 Cu   -0.00002    0.00290    0.04685
 17 Cu    0.00976   -0.00018    0.03778
 18 Cu    0.00520    0.00116    0.03525
 19 Cu   -0.00690   -0.00043    0.03895
 20 Cu    0.00285   -0.05478   -0.03316
 21 Cu    0.01355    0.00336   -0.07680
 22 Cu   -0.00829    0.00108   -0.08065
 23 Cu   -0.00273    0.00324   -0.00212
 24 Cu   -0.00011    0.00541   -0.00177
 25 Cu   -0.00326    0.00600   -0.00225
 26 Cu   -0.00076    0.00482   -0.00039
 27 Cu    0.00143    0.00214    0.00404
 28 Cu    0.00388    0.00417    0.00834
 29 Cu   -0.00303    0.01189    0.00265
 30 Cu    0.00027    0.00048    0.04697
 31 Cu    0.00385   -0.00037    0.04530
 32 Cu    0.02209    0.00044   -0.08215
 33 Cu    0.01313   -0.03546   -0.09570
 34 Cu    0.00224    0.00342    0.00035
 35 Cu   -0.00070    0.00407    0.00494
 36 Cu    0.00229    0.00778    0.00568
 37 Cu   -0.00105    0.01007    0.01470
 38 Cu   -0.00353    0.00482    0.03925
 39 Cu   -0.00190    0.00475    0.05225
 40 Cu    0.00521   -0.01276   -0.09202
 41 Cu    0.02107   -0.02094   -0.08087
 42 Cu    0.02193   -0.00530   -0.05459
 43 Cu   -0.00617    0.00411   -0.00267
 44 Cu   -0.00387    0.00543   -0.00270
 45 Cu   -0.00129    0.00784   -0.00203
 46 Cu   -0.00302    0.00861   -0.00053
 47 Cu   -0.00223    0.01075    0.00414
 48 H    -0.00935    0.05260    0.00525
 49 H    -0.16252   -0.03087   -0.06535
 50 H     0.01059    0.01052    0.01195
 51 H     0.00547    0.00823    0.00202
 52 H    -0.00092    0.00964   -0.00401
 53 H     0.01062    0.00636    0.00223
 54 H    -0.00001    0.01836    0.00840
 55 H     0.01877    0.01840    0.00160
 56 H     0.01120    0.00569   -0.00090
 57 H    -0.00349   -0.00621   -0.00630
 58 H    -0.00320    0.00647    0.00076
 59 H     0.00072    0.00648    0.00605
 60 H     0.01047   -0.00897   -0.00510
 61 H     0.00835    0.00802   -0.00833
 62 H     0.00978   -0.00041    0.00403
 63 H    -0.00132    0.00842   -0.00146
 64 H     0.00246    0.00493   -0.00366
 65 H     0.00449    0.00249   -0.00227
 66 O     0.09527   -0.03623    0.01686
 67 O     0.00144    0.01658   -0.00388
 68 O    -0.01090    0.01649    0.01860
 69 O    -0.00069    0.00103    0.00320
 70 O     0.00185    0.00336    0.00264
 71 O    -0.00410    0.01295    0.00484
 72 O    -0.00141    0.02668   -0.00362
 73 O     0.00119    0.00610    0.00439

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163785    1.465252   14.203184    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460531    3.676223   14.174050    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764670    1.466825   14.202645    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029160    3.681571   14.180615    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321991    4.414839   16.327477    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050456    2.186838   16.345086    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733902    4.418458   16.250236    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480258    2.177349   16.277095    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747168    5.915411   14.188708    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032156    8.134240   14.184268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312281    5.891771   14.205794    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597470    8.138391   14.176370    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610568    6.630347   16.263176    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320686    8.829662   16.283352    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035324    6.629644   16.296381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316703    1.452840   14.192719    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599020    3.681481   14.179629    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200173    4.421547   16.236091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632251    2.172726   16.338159    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176092    5.914668   14.177793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461612    8.133326   14.175630    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755590    8.861271   16.260399    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465652    6.643288   16.288605    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180636    8.852112   16.255384    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400450    1.818330   19.808696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.380478    2.949685   17.230748    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682812    2.532736   20.040358    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987100    4.646517   19.667826    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166567    4.539767   18.598280    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731488    3.920291   19.691735    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347247    4.828105   18.540101    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731839    1.512164   20.272488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639556    3.091170   20.304191    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373277    6.131825   19.677053    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368718    7.028516   18.571660    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101418    6.810171   20.129859    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020089    8.974175   19.651050    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203046    8.924707   18.581480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820314    8.408412   19.702126    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324997    9.361724   18.564784    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650969    5.899471   20.088511    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613514    7.624991   20.093158    ( 0.0000,  0.0000,  0.0000)
  66 O      7.603030    2.656322   19.610772    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008536    4.611868   19.586566    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376645    0.337549   19.561861    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165288    2.322046   20.660761    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508754    6.984568   19.569784    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040233    8.892443   19.572966    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311198    4.793973   19.544573    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109348    6.767205   20.473811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:49  -5.90   +inf  -270.397987    2             
iter:   2  09:35:52  -6.71  -4.25  -270.398016    2             
iter:   3  09:36:55  -7.27  -4.41  -270.397942    2             
iter:   4  09:37:59  -6.29  -4.64  -270.397991    2             
iter:   5  09:39:02  -7.73  -4.81  -270.397970    2             

Converged after 5 iterations.

Dipole moment: (39.841718, -3.670699, 0.085471) |e|*Ang

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

Kinetic:       -608.587223
Potential:     +455.525536
External:        +0.000000
XC:            -128.063148
Entropy (-ST):   -0.517375
Local:          +10.985551
--------------------------
Free energy:   -270.656657
Extrapolated:  -270.397970

Fermi level: -2.25480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51551    0.23283
  0   296     -2.47790    0.22575
  0   297     -2.34164    0.17610
  0   298     -2.02108    0.02202

  1   295     -2.58872    0.24144
  1   296     -2.53308    0.23543
  1   297     -2.42473    0.21136
  1   298     -2.36404    0.18721



Forces in eV/Ang:
  0 Cu    0.00252   -0.00064    0.03723
  1 Cu   -0.00603   -0.00139    0.04601
  2 Cu   -0.00138   -0.00367    0.03871
  3 Cu    0.00323   -0.00051    0.02765
  4 Cu    0.00447   -0.03330   -0.09850
  5 Cu    0.01146    0.01355    0.04803
  6 Cu    0.00865   -0.03523   -0.05698
  7 Cu    0.00028   -0.01383   -0.07067
  8 Cu   -0.00260    0.00693    0.00373
  9 Cu   -0.00059    0.00453    0.00292
 10 Cu    0.00042    0.00581    0.00282
 11 Cu   -0.00015    0.00357   -0.00214
 12 Cu   -0.00714    0.02074   -0.00510
 13 Cu   -0.00975    0.00391    0.00828
 14 Cu   -0.00089    0.00794    0.00714
 15 Cu   -0.00778    0.00710    0.00598
 16 Cu    0.00001    0.00284    0.04715
 17 Cu    0.00975   -0.00029    0.03832
 18 Cu    0.00526    0.00114    0.03546
 19 Cu   -0.00693   -0.00057    0.03917
 20 Cu    0.00298   -0.05476   -0.03294
 21 Cu    0.01362    0.00349   -0.07693
 22 Cu   -0.00829    0.00105   -0.08034
 23 Cu   -0.00277    0.00340   -0.00132
 24 Cu    0.00020    0.00532   -0.00087
 25 Cu   -0.00250    0.00600   -0.00167
 26 Cu   -0.00007    0.00485    0.00049
 27 Cu    0.00143    0.00238    0.00561
 28 Cu    0.00372    0.00382    0.00860
 29 Cu   -0.00238    0.01139    0.00507
 30 Cu    0.00016    0.00058    0.04727
 31 Cu    0.00370   -0.00021    0.04563
 32 Cu    0.02213    0.00053   -0.08138
 33 Cu    0.01279   -0.03536   -0.09489
 34 Cu    0.00297    0.00333    0.00132
 35 Cu   -0.00011    0.00355    0.00552
 36 Cu    0.00202    0.00813    0.00442
 37 Cu   -0.00207    0.00991    0.01174
 38 Cu   -0.00361    0.00485    0.03961
 39 Cu   -0.00189    0.00463    0.05258
 40 Cu    0.00506   -0.01283   -0.09160
 41 Cu    0.02100   -0.02102   -0.08079
 42 Cu    0.02163   -0.00515   -0.05445
 43 Cu   -0.00570    0.00403   -0.00182
 44 Cu   -0.00425    0.00549   -0.00158
 45 Cu   -0.00141    0.00789    0.00020
 46 Cu   -0.00310    0.00865    0.00083
 47 Cu   -0.00176    0.00975    0.00430
 48 H    -0.02230    0.07750   -0.00068
 49 H    -0.16291   -0.03079   -0.06496
 50 H    -0.00124    0.01388    0.01770
 51 H     0.00716    0.01004    0.00168
 52 H    -0.00030    0.01061   -0.00473
 53 H     0.00861    0.00880    0.00366
 54 H    -0.00017    0.02113    0.01117
 55 H     0.02020    0.02014    0.00176
 56 H     0.01297    0.00554   -0.00091
 57 H    -0.00353   -0.00560   -0.00648
 58 H    -0.00373    0.00741   -0.00048
 59 H    -0.00011    0.00679    0.00606
 60 H     0.01463   -0.00825   -0.00623
 61 H     0.00894    0.00861   -0.01187
 62 H     0.01031    0.00225    0.00333
 63 H    -0.00143    0.00939   -0.00680
 64 H     0.00216    0.00473   -0.00431
 65 H     0.00486    0.00246   -0.00254
 66 O     0.10735   -0.04200    0.02258
 67 O     0.00094    0.02166   -0.00343
 68 O    -0.01419    0.01784    0.02159
 69 O     0.00042    0.00055   -0.00259
 70 O     0.00175    0.00576    0.00173
 71 O    -0.00754    0.01406    0.00442
 72 O    -0.00472    0.03396   -0.00512
 73 O     0.00176    0.00792    0.00236

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163735    1.465359   14.203218    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460472    3.676309   14.174123    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764646    1.466912   14.202657    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029151    3.681624   14.180654    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321925    4.414950   16.327607    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050331    2.186859   16.345213    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733880    4.418551   16.250377    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480134    2.177440   16.277195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747091    5.915450   14.188681    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032114    8.134302   14.184252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312200    5.891828   14.205816    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597412    8.138465   14.176382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610524    6.630366   16.263274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320678    8.829711   16.283501    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035255    6.629747   16.296461    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316698    1.452895   14.192734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598978    3.681549   14.179696    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200153    4.421631   16.236225    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632234    2.172793   16.338195    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175948    5.914716   14.177792    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461527    8.133400   14.175595    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755519    8.861348   16.260395    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465549    6.643374   16.288616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180562    8.852245   16.255435    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400719    1.818654   19.808771    ( 0.0000,  0.0000,  0.0000)
  49 H      6.379881    2.949731   17.230489    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683253    2.533090   20.040398    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987252    4.646769   19.667844    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166609    4.539935   18.598184    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731701    3.920798   19.691739    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347329    4.828856   18.540158    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732076    1.512354   20.272358    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639719    3.091293   20.304094    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373215    6.132021   19.676941    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368606    7.028848   18.571666    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101440    6.810383   20.129915    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020103    8.974136   19.650999    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203074    8.924864   18.581430    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820343    8.408673   19.702179    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325013    9.361973   18.564860    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651060    5.899557   20.088413    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613538    7.625016   20.093141    ( 0.0000,  0.0000,  0.0000)
  66 O      7.603494    2.657038   19.611148    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008667    4.612172   19.586474    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376397    0.338078   19.561949    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165406    2.322175   20.660795    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508696    6.984863   19.569763    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040256    8.892686   19.572898    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311158    4.794755   19.544654    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109339    6.767319   20.473870    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:16  -5.35   +inf  -270.398965    2             
iter:   2  09:45:20  -5.60  -3.78  -270.398864    2             
iter:   3  09:46:23  -6.38  -3.92  -270.398240    2             
iter:   4  09:47:26  -6.31  -4.57  -270.398194    2             
iter:   5  09:48:30  -7.17  -4.81  -270.398206    2             
iter:   6  09:49:33  -8.08  -5.05  -270.398207    2             

Converged after 6 iterations.

Dipole moment: (39.826385, -3.685601, 0.085283) |e|*Ang

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

Kinetic:       -608.563706
Potential:     +455.499745
External:        +0.000000
XC:            -128.063423
Entropy (-ST):   -0.517395
Local:          +10.987874
--------------------------
Free energy:   -270.656904
Extrapolated:  -270.398207

Fermi level: -2.25526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51601    0.23283
  0   296     -2.47841    0.22576
  0   297     -2.34215    0.17613
  0   298     -2.02149    0.02201

  1   295     -2.58917    0.24144
  1   296     -2.53356    0.23544
  1   297     -2.42510    0.21133
  1   298     -2.36444    0.18718



Forces in eV/Ang:
  0 Cu    0.00246   -0.00051    0.03673
  1 Cu   -0.00643   -0.00140    0.04557
  2 Cu   -0.00106   -0.00360    0.03785
  3 Cu    0.00356   -0.00062    0.02708
  4 Cu    0.00454   -0.03335   -0.09872
  5 Cu    0.01215    0.01388    0.04726
  6 Cu    0.00795   -0.03519   -0.05739
  7 Cu   -0.00035   -0.01351   -0.07119
  8 Cu   -0.00198    0.00695    0.00304
  9 Cu    0.00063    0.00456    0.00230
 10 Cu    0.00079    0.00596    0.00249
 11 Cu   -0.00099    0.00365   -0.00258
 12 Cu   -0.00761    0.02085   -0.00712
 13 Cu   -0.00990    0.00369    0.00570
 14 Cu   -0.00097    0.00842    0.00449
 15 Cu   -0.00707    0.00705    0.00408
 16 Cu   -0.00034    0.00278    0.04640
 17 Cu    0.00968   -0.00020    0.03735
 18 Cu    0.00528    0.00101    0.03488
 19 Cu   -0.00720   -0.00048    0.03852
 20 Cu    0.00234   -0.05472   -0.03356
 21 Cu    0.01317    0.00330   -0.07728
 22 Cu   -0.00857    0.00089   -0.08102
 23 Cu   -0.00241    0.00323   -0.00092
 24 Cu   -0.00036    0.00540   -0.00069
 25 Cu   -0.00326    0.00577   -0.00152
 26 Cu   -0.00051    0.00464    0.00046
 27 Cu    0.00088    0.00264    0.00411
 28 Cu    0.00273    0.00357    0.00688
 29 Cu   -0.00288    0.01137    0.00319
 30 Cu   -0.00011    0.00060    0.04654
 31 Cu    0.00376   -0.00033    0.04486
 32 Cu    0.02201    0.00071   -0.08237
 33 Cu    0.01337   -0.03530   -0.09560
 34 Cu    0.00177    0.00342    0.00115
 35 Cu   -0.00054    0.00364    0.00520
 36 Cu    0.00213    0.00834    0.00282
 37 Cu   -0.00348    0.01055    0.01164
 38 Cu   -0.00325    0.00471    0.03881
 39 Cu   -0.00158    0.00472    0.05182
 40 Cu    0.00542   -0.01272   -0.09263
 41 Cu    0.02114   -0.02081   -0.08152
 42 Cu    0.02211   -0.00537   -0.05492
 43 Cu   -0.00474    0.00389   -0.00190
 44 Cu   -0.00311    0.00532   -0.00162
 45 Cu   -0.00107    0.00733   -0.00171
 46 Cu   -0.00198    0.00878   -0.00054
 47 Cu   -0.00137    0.00901    0.00312
 48 H    -0.02440    0.08469   -0.00298
 49 H    -0.16120   -0.03128   -0.06401
 50 H    -0.00356    0.01435    0.01959
 51 H     0.00703    0.01080    0.00162
 52 H    -0.00033    0.01087   -0.00480
 53 H     0.00866    0.00983    0.00436
 54 H     0.00007    0.02147    0.01228
 55 H     0.01934    0.01913    0.00178
 56 H     0.01346    0.00467   -0.00024
 57 H    -0.00366   -0.00472   -0.00607
 58 H    -0.00396    0.00780   -0.00085
 59 H    -0.00048    0.00701    0.00636
 60 H     0.01567   -0.00684   -0.00599
 61 H     0.00867    0.00874   -0.01272
 62 H     0.01058    0.00461    0.00355
 63 H    -0.00187    0.01015   -0.00815
 64 H     0.00195    0.00502   -0.00402
 65 H     0.00482    0.00304   -0.00227
 66 O     0.13180   -0.06677    0.02131
 67 O     0.00004    0.02054   -0.00229
 68 O    -0.01386    0.01324    0.02621
 69 O    -0.00030    0.00081   -0.00525
 70 O     0.00202    0.00467    0.00313
 71 O    -0.01207    0.01244    0.00828
 72 O    -0.00292    0.03370   -0.00905
 73 O     0.00328    0.00750    0.00157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163683    1.465477   14.203254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460410    3.676402   14.174204    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764617    1.467009   14.202672    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029138    3.681683   14.180699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321849    4.415077   16.327747    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050189    2.186884   16.345348    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733856    4.418654   16.250530    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480004    2.177541   16.277302    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.747007    5.915494   14.188655    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032066    8.134371   14.184238    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312110    5.891892   14.205843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597349    8.138545   14.176397    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610473    6.630388   16.263383    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320665    8.829764   16.283662    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035177    6.629861   16.296551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316691    1.452956   14.192753    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598931    3.681623   14.179770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200130    4.421724   16.236370    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632207    2.172871   16.338233    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175793    5.914768   14.177793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461434    8.133481   14.175559    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755441    8.861433   16.260390    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465438    6.643471   16.288630    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180482    8.852388   16.255490    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400867    1.819287   19.808782    ( 0.0000,  0.0000,  0.0000)
  49 H      6.379216    2.949777   17.230206    ( 0.0000,  0.0000,  0.0000)
  50 H      6.683626    2.533494   20.040501    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987429    4.647057   19.667863    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166657    4.540126   18.598075    ( 0.0000,  0.0000,  0.0000)
  53 H      0.731925    3.921370   19.691754    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347421    4.829697   18.540255    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732352    1.512589   20.272228    ( 0.0000,  0.0000,  0.0000)
  56 H      4.639913    3.091422   20.303992    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373145    6.132242   19.676819    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368477    7.029222   18.571663    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101458    6.810620   20.129981    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020159    8.974101   19.650938    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203110    8.925042   18.581340    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820378    8.408985   19.702237    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325027    9.362260   18.564891    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651157    5.899652   20.088305    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613566    7.625046   20.093122    ( 0.0000,  0.0000,  0.0000)
  66 O      7.604334    2.657544   19.611576    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008800    4.612520   19.586377    ( 0.0000,  0.0000,  0.0000)
  68 O      1.376107    0.338654   19.562108    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165507    2.322293   20.660799    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508636    6.985195   19.569748    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040226    8.892952   19.572861    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311125    4.795645   19.544701    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109341    6.767450   20.473927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:34  -5.90   +inf  -270.398696    2             
iter:   2  09:52:37  -6.69  -4.34  -270.398583    2             
iter:   3  09:53:40  -7.48  -4.34  -270.398577    2             

Converged after 3 iterations.

Dipole moment: (39.795204, -3.701614, 0.084405) |e|*Ang

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

Kinetic:       -608.262354
Potential:     +455.223301
External:        +0.000000
XC:            -128.094999
Entropy (-ST):   -0.517426
Local:          +10.994188
--------------------------
Free energy:   -270.657290
Extrapolated:  -270.398577

Fermi level: -2.25565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51640    0.23283
  0   296     -2.47883    0.22577
  0   297     -2.34260    0.17616
  0   298     -2.02180    0.02200

  1   295     -2.58955    0.24144
  1   296     -2.53399    0.23544
  1   297     -2.42551    0.21134
  1   298     -2.36482    0.18718



Forces in eV/Ang:
  0 Cu    0.00181   -0.00096    0.03887
  1 Cu   -0.00619   -0.00130    0.04739
  2 Cu   -0.00155   -0.00394    0.03978
  3 Cu    0.00271   -0.00089    0.02894
  4 Cu    0.00457   -0.03364   -0.09868
  5 Cu    0.01200    0.01334    0.04626
  6 Cu    0.00806   -0.03509   -0.05750
  7 Cu   -0.00034   -0.01374   -0.07113
  8 Cu   -0.00206    0.00638    0.00246
  9 Cu    0.00089    0.00463    0.00160
 10 Cu    0.00088    0.00499    0.00098
 11 Cu   -0.00086    0.00416   -0.00413
 12 Cu   -0.00771    0.01919   -0.00782
 13 Cu   -0.00756    0.00521    0.00514
 14 Cu   -0.00200    0.00788    0.00412
 15 Cu   -0.00897    0.00723    0.00445
 16 Cu    0.00026    0.00328    0.04757
 17 Cu    0.00983    0.00002    0.03881
 18 Cu    0.00501    0.00139    0.03600
 19 Cu   -0.00663   -0.00024    0.04005
 20 Cu    0.00296   -0.05481   -0.03392
 21 Cu    0.01382    0.00377   -0.07690
 22 Cu   -0.00884    0.00163   -0.08122
 23 Cu   -0.00189    0.00297   -0.00155
 24 Cu   -0.00008    0.00518   -0.00236
 25 Cu   -0.00218    0.00543   -0.00277
 26 Cu   -0.00067    0.00374   -0.00084
 27 Cu    0.00079    0.00254    0.00299
 28 Cu    0.00339    0.00377    0.00604
 29 Cu   -0.00237    0.01027    0.00228
 30 Cu    0.00100    0.00000    0.04829
 31 Cu    0.00442   -0.00071    0.04656
 32 Cu    0.02215   -0.00004   -0.08361
 33 Cu    0.01310   -0.03522   -0.09667
 34 Cu    0.00200    0.00303    0.00026
 35 Cu   -0.00061    0.00364    0.00479
 36 Cu    0.00219    0.00734    0.00181
 37 Cu   -0.00293    0.01024    0.01228
 38 Cu   -0.00361    0.00493    0.04020
 39 Cu   -0.00228    0.00504    0.05339
 40 Cu    0.00492   -0.01266   -0.09370
 41 Cu    0.02092   -0.02034   -0.08206
 42 Cu    0.02134   -0.00475   -0.05547
 43 Cu   -0.00445    0.00347   -0.00297
 44 Cu   -0.00228    0.00490   -0.00308
 45 Cu   -0.00105    0.00704   -0.00273
 46 Cu   -0.00139    0.00739   -0.00072
 47 Cu   -0.00211    0.00957    0.00248
 48 H    -0.01155    0.07296    0.00118
 49 H    -0.15988   -0.03145   -0.06374
 50 H     0.00789    0.01662    0.01761
 51 H     0.00779    0.01342    0.00170
 52 H    -0.00024    0.01253   -0.00486
 53 H     0.00879    0.01061    0.00590
 54 H     0.00031    0.02582    0.01062
 55 H     0.01841    0.01626   -0.00029
 56 H     0.01452    0.00432   -0.00033
 57 H    -0.00279   -0.00434   -0.00578
 58 H    -0.00453    0.00963   -0.00099
 59 H    -0.00077    0.00800    0.00688
 60 H     0.01472   -0.00503   -0.00532
 61 H     0.00793    0.00997   -0.01085
 62 H     0.00949    0.00711    0.00483
 63 H    -0.00272    0.01252   -0.00558
 64 H     0.00146    0.00522   -0.00431
 65 H     0.00510    0.00324   -0.00158
 66 O     0.15160   -0.06358    0.03138
 67 O    -0.00251    0.03128    0.00132
 68 O    -0.02057    0.01455    0.03009
 69 O     0.00616    0.00001   -0.01322
 70 O     0.00171    0.00994    0.00409
 71 O    -0.01752    0.01667    0.01093
 72 O    -0.00932    0.04944   -0.00816
 73 O     0.00435    0.01214    0.00016

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163620    1.465616   14.203295    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460338    3.676516   14.174300    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764582    1.467123   14.202687    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029120    3.681756   14.180748    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321752    4.415230   16.327910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050020    2.186920   16.345506    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733824    4.418778   16.250712    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479842    2.177663   16.277431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746907    5.915548   14.188626    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032008    8.134455   14.184218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312003    5.891969   14.205873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597272    8.138639   14.176412    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610410    6.630418   16.263512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320648    8.829830   16.283854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035083    6.629995   16.296658    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316680    1.453030   14.192774    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598873    3.681715   14.179859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200104    4.421837   16.236541    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632168    2.172967   16.338282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175610    5.914831   14.177792    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461326    8.133579   14.175513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755345    8.861535   16.260381    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465307    6.643585   16.288646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180385    8.852560   16.255554    ( 0.0000,  0.0000,  0.0000)
  48 H      0.400948    1.820295   19.808739    ( 0.0000,  0.0000,  0.0000)
  49 H      6.378393    2.949827   17.229858    ( 0.0000,  0.0000,  0.0000)
  50 H      6.684011    2.534011   20.040681    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987657    4.647429   19.667886    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166718    4.540372   18.597938    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732188    3.922084   19.691790    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347533    4.830753   18.540400    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732701    1.512893   20.272077    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640169    3.091571   20.303874    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373062    6.132515   19.676672    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368313    7.029692   18.571650    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101470    6.810917   20.130068    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020264    8.974073   19.650861    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203157    8.925269   18.581202    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820422    8.409399   19.702313    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325038    9.362632   18.564884    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651272    5.899769   20.088169    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613605    7.625087   20.093102    ( 0.0000,  0.0000,  0.0000)
  66 O      7.605782    2.657878   19.612156    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008938    4.613002   19.586279    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375710    0.339355   19.562382    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165629    2.322408   20.660737    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508564    6.985625   19.569745    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040108    8.893294   19.572868    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311069    4.796823   19.544718    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109360    6.767636   20.473983    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:50  -5.08   +inf  -270.400068    3             
iter:   2  09:59:54  -6.05  -4.00  -270.399434    2             
iter:   3  10:00:57  -6.52  -4.17  -270.399266    2             
iter:   4  10:02:00  -5.75  -4.42  -270.399055    2             
iter:   5  10:03:04  -7.23  -4.75  -270.399026    2             
iter:   6  10:04:07  -7.62  -4.80  -270.399020    2             

Converged after 6 iterations.

Dipole moment: (39.734523, -3.725332, 0.085641) |e|*Ang

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

Kinetic:       -608.229185
Potential:     +455.200709
External:        +0.000000
XC:            -128.101413
Entropy (-ST):   -0.517443
Local:          +10.989591
--------------------------
Free energy:   -270.657741
Extrapolated:  -270.399020

Fermi level: -2.25510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51594    0.23285
  0   296     -2.47837    0.22579
  0   297     -2.34211    0.17619
  0   298     -2.02122    0.02199

  1   295     -2.58897    0.24143
  1   296     -2.53346    0.23545
  1   297     -2.42490    0.21132
  1   298     -2.36422    0.18715



Forces in eV/Ang:
  0 Cu    0.00252   -0.00029    0.03642
  1 Cu   -0.00661   -0.00106    0.04500
  2 Cu   -0.00100   -0.00316    0.03789
  3 Cu    0.00383   -0.00034    0.02695
  4 Cu    0.00439   -0.03329   -0.09895
  5 Cu    0.01225    0.01448    0.04648
  6 Cu    0.00774   -0.03507   -0.05794
  7 Cu   -0.00065   -0.01281   -0.07173
  8 Cu   -0.00145    0.00672    0.00227
  9 Cu    0.00189    0.00456    0.00209
 10 Cu    0.00095    0.00626    0.00294
 11 Cu   -0.00182    0.00363   -0.00209
 12 Cu   -0.00767    0.02134   -0.01029
 13 Cu   -0.01122    0.00299    0.00093
 14 Cu   -0.00146    0.00843    0.00051
 15 Cu   -0.00582    0.00754    0.00043
 16 Cu   -0.00068    0.00243    0.04578
 17 Cu    0.00944   -0.00043    0.03702
 18 Cu    0.00540    0.00070    0.03414
 19 Cu   -0.00738   -0.00073    0.03795
 20 Cu    0.00219   -0.05459   -0.03424
 21 Cu    0.01301    0.00289   -0.07782
 22 Cu   -0.00890    0.00044   -0.08160
 23 Cu   -0.00237    0.00293    0.00039
 24 Cu   -0.00060    0.00576    0.00009
 25 Cu   -0.00344    0.00553   -0.00086
 26 Cu   -0.00082    0.00447    0.00080
 27 Cu    0.00003    0.00293    0.00070
 28 Cu    0.00142    0.00402    0.00311
 29 Cu   -0.00336    0.01094    0.00009
 30 Cu   -0.00025    0.00087    0.04624
 31 Cu    0.00373   -0.00016    0.04473
 32 Cu    0.02207    0.00117   -0.08332
 33 Cu    0.01349   -0.03514   -0.09630
 34 Cu    0.00068    0.00364    0.00172
 35 Cu   -0.00125    0.00373    0.00540
 36 Cu    0.00178    0.00785   -0.00077
 37 Cu   -0.00618    0.01246    0.01064
 38 Cu   -0.00303    0.00430    0.03853
 39 Cu   -0.00113    0.00449    0.05146
 40 Cu    0.00542   -0.01252   -0.09350
 41 Cu    0.02090   -0.02048   -0.08257
 42 Cu    0.02200   -0.00573   -0.05551
 43 Cu   -0.00376    0.00388   -0.00158
 44 Cu   -0.00246    0.00534   -0.00130
 45 Cu   -0.00066    0.00746   -0.00441
 46 Cu   -0.00075    0.00868   -0.00370
 47 Cu   -0.00102    0.00834    0.00073
 48 H     0.01559    0.02298    0.01152
 49 H    -0.15664   -0.03215   -0.06140
 50 H     0.02638    0.01885    0.00490
 51 H     0.00387    0.01253    0.00123
 52 H    -0.00060    0.01124   -0.00370
 53 H     0.01219    0.01417    0.00365
 54 H     0.00047    0.02103    0.00548
 55 H     0.01230    0.00731   -0.00340
 56 H     0.01259    0.00568   -0.00033
 57 H    -0.00456   -0.00168   -0.00560
 58 H    -0.00390    0.00790    0.00080
 59 H     0.00118    0.00721    0.00556
 60 H     0.00521   -0.00319   -0.00532
 61 H     0.00617    0.00827   -0.00492
 62 H     0.00967    0.00561    0.00366
 63 H    -0.00174    0.00881    0.00334
 64 H     0.00226    0.00705   -0.00298
 65 H     0.00423    0.00472   -0.00206
 66 O     0.05215   -0.00896    0.01258
 67 O     0.00453    0.01319   -0.00300
 68 O    -0.00513    0.00365    0.01061
 69 O     0.01180    0.01641   -0.00141
 70 O     0.00179   -0.00187    0.00220
 71 O     0.00034    0.00637   -0.00063
 72 O    -0.00200    0.02236   -0.00406
 73 O     0.00311    0.00188    0.00054

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163546    1.465791   14.203342    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460258    3.676660   14.174421    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764537    1.467271   14.202714    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029088    3.681849   14.180819    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321623    4.415434   16.328097    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049791    2.186959   16.345672    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733783    4.418936   16.250917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479654    2.177820   16.277568    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746778    5.915614   14.188603    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031931    8.134565   14.184204    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311862    5.892066   14.205919    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597172    8.138758   14.176438    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610322    6.630461   16.263658    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320613    8.829915   16.284072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034958    6.630165   16.296777    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316655    1.453125   14.192809    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598794    3.681832   14.179974    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200067    4.421980   16.236734    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632092    2.173105   16.338334    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175386    5.914912   14.177797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461193    8.133705   14.175462    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755225    8.861666   16.260354    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465150    6.643734   16.288647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180266    8.852769   16.255620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401099    1.821555   19.808675    ( 0.0000,  0.0000,  0.0000)
  49 H      6.377378    2.949885   17.229437    ( 0.0000,  0.0000,  0.0000)
  50 H      6.684531    2.534711   20.040897    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987938    4.647921   19.667911    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166797    4.540694   18.597765    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732533    3.923034   19.691842    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347679    4.832104   18.540586    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733122    1.513242   20.271871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640507    3.091757   20.303731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372946    6.132886   19.676488    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368100    7.030298   18.571631    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101488    6.811300   20.130180    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020385    8.974068   19.650761    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203208    8.925558   18.581028    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820480    8.409960   19.702408    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325051    9.363108   18.564877    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651418    5.899932   20.088003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613653    7.625154   20.093077    ( 0.0000,  0.0000,  0.0000)
  66 O      7.607518    2.658303   19.612847    ( 0.0000,  0.0000,  0.0000)
  67 O      4.009131    4.613573   19.586152    ( 0.0000,  0.0000,  0.0000)
  68 O      1.375248    0.340179   19.562706    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165816    2.322623   20.660651    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508477    6.986131   19.569746    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039970    8.893685   19.572866    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311023    4.798269   19.544714    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109398    6.767842   20.474039    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:08:21  -5.28   +inf  -270.400916    3             
iter:   2  10:09:24  -5.46  -3.68  -270.400128    2             
iter:   3  10:10:27  -6.21  -3.83  -270.399628    2             
iter:   4  10:11:31  -5.87  -4.28  -270.399487    3             
iter:   5  10:12:34  -7.04  -4.52  -270.399453    2             
iter:   6  10:13:37  -7.17  -4.53  -270.399454    2             
iter:   7  10:14:41  -7.49  -4.80  -270.399460    2             

Converged after 7 iterations.

Dipole moment: (39.665583, -3.752301, 0.084635) |e|*Ang

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

Kinetic:       -608.442740
Potential:     +455.397600
External:        +0.000000
XC:            -128.085771
Entropy (-ST):   -0.517409
Local:          +10.990155
--------------------------
Free energy:   -270.658164
Extrapolated:  -270.399460

Fermi level: -2.25568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51654    0.23285
  0   296     -2.47895    0.22579
  0   297     -2.34266    0.17618
  0   298     -2.02190    0.02201

  1   295     -2.58950    0.24143
  1   296     -2.53406    0.23545
  1   297     -2.42546    0.21131
  1   298     -2.36481    0.18716



Forces in eV/Ang:
  0 Cu    0.00229   -0.00042    0.03707
  1 Cu   -0.00629   -0.00144    0.04604
  2 Cu   -0.00128   -0.00363    0.03813
  3 Cu    0.00329   -0.00069    0.02759
  4 Cu    0.00414   -0.03296   -0.09780
  5 Cu    0.01183    0.01455    0.04718
  6 Cu    0.00819   -0.03487   -0.05674
  7 Cu   -0.00025   -0.01305   -0.07095
  8 Cu   -0.00161    0.00637    0.00267
  9 Cu    0.00130    0.00435    0.00214
 10 Cu    0.00048    0.00610    0.00342
 11 Cu   -0.00161    0.00359   -0.00215
 12 Cu   -0.00682    0.02197   -0.01039
 13 Cu   -0.01172    0.00211    0.00102
 14 Cu   -0.00186    0.00850    0.00075
 15 Cu   -0.00581    0.00705    0.00150
 16 Cu    0.00002    0.00276    0.04693
 17 Cu    0.00981   -0.00014    0.03767
 18 Cu    0.00514    0.00095    0.03539
 19 Cu   -0.00690   -0.00039    0.03902
 20 Cu    0.00255   -0.05461   -0.03351
 21 Cu    0.01330    0.00319   -0.07690
 22 Cu   -0.00900    0.00066   -0.08082
 23 Cu   -0.00223    0.00329    0.00102
 24 Cu   -0.00004    0.00541    0.00103
 25 Cu   -0.00300    0.00583   -0.00058
 26 Cu   -0.00064    0.00422    0.00172
 27 Cu    0.00026    0.00357    0.00206
 28 Cu    0.00154    0.00389    0.00393
 29 Cu   -0.00293    0.01147    0.00104
 30 Cu    0.00030    0.00060    0.04702
 31 Cu    0.00391   -0.00042    0.04532
 32 Cu    0.02202    0.00100   -0.08233
 33 Cu    0.01306   -0.03480   -0.09478
 34 Cu    0.00097    0.00344    0.00226
 35 Cu   -0.00067    0.00366    0.00562
 36 Cu    0.00083    0.00781    0.00004
 37 Cu   -0.00642    0.01240    0.01121
 38 Cu   -0.00347    0.00466    0.03929
 39 Cu   -0.00201    0.00483    0.05215
 40 Cu    0.00477   -0.01263   -0.09296
 41 Cu    0.02095   -0.02062   -0.08170
 42 Cu    0.02138   -0.00552   -0.05446
 43 Cu   -0.00325    0.00377   -0.00087
 44 Cu   -0.00277    0.00494   -0.00008
 45 Cu   -0.00081    0.00712   -0.00203
 46 Cu   -0.00119    0.00922   -0.00233
 47 Cu   -0.00102    0.00741    0.00288
 48 H     0.05074   -0.03145    0.02549
 49 H    -0.15496   -0.03263   -0.05949
 50 H     0.05105    0.02143   -0.00596
 51 H     0.00194    0.01422    0.00117
 52 H    -0.00080    0.01195   -0.00258
 53 H     0.01566    0.01704    0.00335
 54 H     0.00077    0.02218   -0.00115
 55 H     0.00891    0.00128   -0.00645
 56 H     0.01071    0.00828   -0.00151
 57 H    -0.00440   -0.00014   -0.00527
 58 H    -0.00367    0.00846    0.00332
 59 H     0.00343    0.00765    0.00473
 60 H    -0.00332   -0.00065   -0.00448
 61 H     0.00428    0.00842    0.00224
 62 H     0.00738    0.00448    0.00452
 63 H    -0.00176    0.00836    0.01416
 64 H     0.00221    0.00797   -0.00261
 65 H     0.00407    0.00542   -0.00147
 66 O    -0.00912    0.04459    0.01131
 67 O     0.00570    0.01287   -0.00429
 68 O    -0.00080    0.00499   -0.00252
 69 O     0.02117    0.02096   -0.00173
 70 O     0.00002   -0.00160   -0.00091
 71 O     0.01007    0.00519   -0.00953
 72 O    -0.00363    0.02000    0.00206
 73 O     0.00128    0.00159    0.00001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163457    1.466006   14.203398    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460163    3.676837   14.174572    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764476    1.467457   14.202759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029043    3.681963   14.180913    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321464    4.415702   16.328309    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049487    2.186997   16.345849    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733729    4.419135   16.251148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479436    2.178014   16.277721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746617    5.915699   14.188593    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031836    8.134702   14.184205    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311687    5.892189   14.205986    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597046    8.138903   14.176483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610208    6.630524   16.263831    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320557    8.830020   16.284328    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034800    6.630380   16.296918    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316617    1.453243   14.192862    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598696    3.681979   14.180121    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.200013    4.422158   16.236961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631971    2.173292   16.338393    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175120    5.915013   14.177813    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461028    8.133859   14.175415    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.755075    8.861826   16.260324    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464959    6.643926   16.288642    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180123    8.853014   16.255703    ( 0.0000,  0.0000,  0.0000)
  48 H      0.401582    1.822710   19.808686    ( 0.0000,  0.0000,  0.0000)
  49 H      6.376149    2.949948   17.228943    ( 0.0000,  0.0000,  0.0000)
  50 H      6.685386    2.535639   20.041075    ( 0.0000,  0.0000,  0.0000)
  51 H      2.988266    4.648563   19.667938    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166897    4.541109   18.597559    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732998    3.924275   19.691910    ( 0.0000,  0.0000,  0.0000)
  54 H      1.347865    4.833802   18.540770    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733601    1.513602   20.271584    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640926    3.092007   20.303553    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372794    6.133377   19.676263    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367831    7.031066   18.571626    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101526    6.811786   20.130315    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020463    8.974108   19.650641    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203251    8.925921   18.580865    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820539    8.410681   19.702534    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325068    9.363701   18.564947    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651599    5.900155   20.087802    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613710    7.625256   20.093050    ( 0.0000,  0.0000,  0.0000)
  66 O      7.609148    2.659214   19.613658    ( 0.0000,  0.0000,  0.0000)
  67 O      4.009393    4.614246   19.585981    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374742    0.341155   19.562992    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166146    2.322988   20.660534    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508358    6.986727   19.569730    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039880    8.894126   19.572792    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310977    4.800002   19.544732    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109443    6.768068   20.474093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:50  -5.59   +inf  -270.400098    3             
iter:   2  10:18:53  -6.55  -4.15  -270.399984    2             
iter:   3  10:19:57  -7.18  -4.25  -270.399989    2             
iter:   4  10:21:00  -6.52  -4.41  -270.399947    3             
iter:   5  10:22:04  -7.41  -4.59  -270.399922    2             

Converged after 5 iterations.

Dipole moment: (39.605124, -3.782717, 0.084319) |e|*Ang

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

Kinetic:       -608.374031
Potential:     +455.335353
External:        +0.000000
XC:            -128.097792
Entropy (-ST):   -0.517431
Local:          +10.995264
--------------------------
Free energy:   -270.658637
Extrapolated:  -270.399922

Fermi level: -2.25623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51717    0.23287
  0   296     -2.47957    0.22580
  0   297     -2.34326    0.17620
  0   298     -2.02244    0.02201

  1   295     -2.59001    0.24143
  1   296     -2.53463    0.23545
  1   297     -2.42590    0.21128
  1   298     -2.36530    0.18713



Forces in eV/Ang:
  0 Cu    0.00227   -0.00049    0.03632
  1 Cu   -0.00634   -0.00142    0.04541
  2 Cu   -0.00122   -0.00378    0.03724
  3 Cu    0.00336   -0.00069    0.02685
  4 Cu    0.00414   -0.03258   -0.09787
  5 Cu    0.01201    0.01448    0.04704
  6 Cu    0.00792   -0.03466   -0.05679
  7 Cu   -0.00045   -0.01311   -0.07112
  8 Cu   -0.00131    0.00523    0.00211
  9 Cu    0.00165    0.00393    0.00037
 10 Cu    0.00021    0.00479    0.00211
 11 Cu   -0.00182    0.00364   -0.00407
 12 Cu   -0.00749    0.02000   -0.01311
 13 Cu   -0.00964    0.00308   -0.00107
 14 Cu   -0.00232    0.00829   -0.00263
 15 Cu   -0.00599    0.00590   -0.00035
 16 Cu   -0.00003    0.00290    0.04618
 17 Cu    0.00982   -0.00015    0.03688
 18 Cu    0.00512    0.00105    0.03482
 19 Cu   -0.00691   -0.00044    0.03832
 20 Cu    0.00227   -0.05472   -0.03357
 21 Cu    0.01303    0.00347   -0.07699
 22 Cu   -0.00930    0.00095   -0.08103
 23 Cu   -0.00161    0.00389    0.00043
 24 Cu   -0.00010    0.00470    0.00050
 25 Cu   -0.00253    0.00592   -0.00162
 26 Cu   -0.00015    0.00344    0.00120
 27 Cu    0.00062    0.00438   -0.00124
 28 Cu    0.00162    0.00345    0.00101
 29 Cu   -0.00245    0.01143   -0.00201
 30 Cu    0.00027    0.00046    0.04623
 31 Cu    0.00392   -0.00043    0.04446
 32 Cu    0.02190    0.00086   -0.08248
 33 Cu    0.01310   -0.03442   -0.09478
 34 Cu    0.00092    0.00265    0.00144
 35 Cu   -0.00010    0.00337    0.00423
 36 Cu    0.00124    0.00770   -0.00318
 37 Cu   -0.00652    0.01102    0.00945
 38 Cu   -0.00342    0.00483    0.03848
 39 Cu   -0.00200    0.00475    0.05134
 40 Cu    0.00475   -0.01278   -0.09342
 41 Cu    0.02104   -0.02065   -0.08183
 42 Cu    0.02138   -0.00520   -0.05459
 43 Cu   -0.00165    0.00390   -0.00147
 44 Cu   -0.00187    0.00408   -0.00023
 45 Cu   -0.00079    0.00629   -0.00454
 46 Cu   -0.00062    0.00885   -0.00443
 47 Cu   -0.00095    0.00651    0.00019
 48 H     0.07399   -0.05940    0.03468
 49 H    -0.15435   -0.03287   -0.05851
 50 H     0.06768    0.02535   -0.00973
 51 H     0.00241    0.01807    0.00133
 52 H    -0.00062    0.01425   -0.00243
 53 H     0.01737    0.01967    0.00496
 54 H     0.00114    0.02806   -0.00668
 55 H     0.01010    0.00205   -0.00730
 56 H     0.01013    0.01177   -0.00303
 57 H    -0.00275    0.00023   -0.00455
 58 H    -0.00416    0.01096    0.00459
 59 H     0.00502    0.00872    0.00471
 60 H    -0.00726    0.00229   -0.00354
 61 H     0.00317    0.01005    0.00574
 62 H     0.00328    0.00415    0.00681
 63 H    -0.00277    0.01094    0.01994
 64 H     0.00168    0.00793   -0.00301
 65 H     0.00461    0.00540   -0.00024
 66 O    -0.02372    0.08018    0.02249
 67 O     0.00212    0.02483    0.00009
 68 O    -0.00690    0.01222   -0.00294
 69 O     0.03014    0.01900   -0.00882
 70 O    -0.00145    0.00561    0.00038
 71 O     0.01051    0.01059   -0.00974
 72 O    -0.01031    0.03375    0.01015
 73 O     0.00072    0.00747   -0.00024

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163356    1.466252   14.203460    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460058    3.677046   14.174740    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764399    1.467674   14.202811    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028982    3.682100   14.181018    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321268    4.416024   16.328525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049123    2.187039   16.346021    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733658    4.419374   16.251381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479186    2.178237   16.277877    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746429    5.915807   14.188590    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031722    8.134862   14.184216    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311478    5.892339   14.206066    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596899    8.139070   14.176543    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610071    6.630613   16.264009    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320482    8.830144   16.284599    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034613    6.630641   16.297057    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316565    1.453380   14.192930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598581    3.682154   14.180290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199945    4.422372   16.237195    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631803    2.173518   16.338448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174821    5.915137   14.177835    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460838    8.134038   14.175370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754897    8.862012   16.260271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464740    6.644161   16.288613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179955    8.853289   16.255785    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402579    1.823541   19.808844    ( 0.0000,  0.0000,  0.0000)
  49 H      6.374679    2.950008   17.228369    ( 0.0000,  0.0000,  0.0000)
  50 H      6.686709    2.536828   20.041188    ( 0.0000,  0.0000,  0.0000)
  51 H      2.988646    4.649385   19.667967    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167017    4.541637   18.597319    ( 0.0000,  0.0000,  0.0000)
  53 H      0.733599    3.925824   19.692007    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348094    4.835891   18.540911    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734149    1.513979   20.271208    ( 0.0000,  0.0000,  0.0000)
  56 H      4.641426    3.092347   20.303328    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372617    6.133989   19.676002    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367503    7.032015   18.571644    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101599    6.812384   20.130473    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020468    8.974215   19.650506    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203279    8.926370   18.580739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820570    8.411560   19.702708    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325082    9.364430   18.565141    ( 0.0000,  0.0000,  0.0000)
  64 H      4.651812    5.900439   20.087564    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613781    7.625395   20.093028    ( 0.0000,  0.0000,  0.0000)
  66 O      7.610561    2.660882   19.614674    ( 0.0000,  0.0000,  0.0000)
  67 O      4.009698    4.615113   19.585801    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374151    0.342337   19.563237    ( 0.0000,  0.0000,  0.0000)
  69 O      5.166690    2.323492   20.660337    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508200    6.987462   19.569708    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039844    8.894657   19.572641    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310882    4.802127   19.544830    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109491    6.768360   20.474142    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:19  -5.26   +inf  -270.402292    2             
iter:   2  10:28:22  -5.30  -3.63  -270.401431    2             
iter:   3  10:29:25  -6.17  -3.74  -270.400706    2             
iter:   4  10:30:29  -6.11  -4.34  -270.400646    2             
iter:   5  10:31:32  -7.49  -4.62  -270.400624    2             

Converged after 5 iterations.

Dipole moment: (39.556049, -3.820269, 0.085128) |e|*Ang

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

Kinetic:       -608.296872
Potential:     +455.267835
External:        +0.000000
XC:            -128.104368
Entropy (-ST):   -0.517456
Local:          +10.991508
--------------------------
Free energy:   -270.659352
Extrapolated:  -270.400624

Fermi level: -2.25593

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51701    0.23289
  0   296     -2.47935    0.22582
  0   297     -2.34302    0.17623
  0   298     -2.02212    0.02200

  1   295     -2.58961    0.24142
  1   296     -2.53431    0.23545
  1   297     -2.42548    0.21124
  1   298     -2.36497    0.18711



Forces in eV/Ang:
  0 Cu    0.00224   -0.00032    0.03566
  1 Cu   -0.00629   -0.00156    0.04516
  2 Cu   -0.00127   -0.00390    0.03635
  3 Cu    0.00329   -0.00077    0.02636
  4 Cu    0.00401   -0.03212   -0.09800
  5 Cu    0.01205    0.01484    0.04676
  6 Cu    0.00798   -0.03437   -0.05681
  7 Cu   -0.00039   -0.01292   -0.07165
  8 Cu   -0.00165    0.00501    0.00100
  9 Cu    0.00128    0.00360   -0.00196
 10 Cu   -0.00017    0.00473    0.00031
 11 Cu   -0.00183    0.00362   -0.00651
 12 Cu   -0.00608    0.01873   -0.01589
 13 Cu   -0.00923    0.00245   -0.00423
 14 Cu   -0.00373    0.00812   -0.00652
 15 Cu   -0.00722    0.00578   -0.00269
 16 Cu    0.00020    0.00290    0.04613
 17 Cu    0.00999   -0.00014    0.03636
 18 Cu    0.00499    0.00096    0.03481
 19 Cu   -0.00675   -0.00038    0.03824
 20 Cu    0.00214   -0.05476   -0.03387
 21 Cu    0.01293    0.00349   -0.07736
 22 Cu   -0.00959    0.00083   -0.08149
 23 Cu   -0.00145    0.00430   -0.00117
 24 Cu    0.00023    0.00443   -0.00102
 25 Cu   -0.00237    0.00592   -0.00354
 26 Cu    0.00001    0.00361    0.00000
 27 Cu    0.00094    0.00508   -0.00492
 28 Cu    0.00237    0.00422   -0.00262
 29 Cu   -0.00236    0.01158   -0.00609
 30 Cu    0.00036    0.00050    0.04585
 31 Cu    0.00394   -0.00050    0.04388
 32 Cu    0.02165    0.00111   -0.08250
 33 Cu    0.01292   -0.03393   -0.09446
 34 Cu    0.00138    0.00248    0.00006
 35 Cu    0.00042    0.00288    0.00259
 36 Cu    0.00057    0.00643   -0.00546
 37 Cu   -0.00711    0.01163    0.00898
 38 Cu   -0.00353    0.00490    0.03803
 39 Cu   -0.00235    0.00475    0.05081
 40 Cu    0.00432   -0.01291   -0.09409
 41 Cu    0.02121   -0.02075   -0.08219
 42 Cu    0.02120   -0.00533   -0.05474
 43 Cu   -0.00063    0.00384   -0.00309
 44 Cu   -0.00187    0.00367   -0.00128
 45 Cu   -0.00117    0.00631   -0.00734
 46 Cu   -0.00077    0.00883   -0.00768
 47 Cu   -0.00146    0.00692   -0.00232
 48 H     0.07060   -0.05144    0.03329
 49 H    -0.15112   -0.03359   -0.05620
 50 H     0.06375    0.02894   -0.00804
 51 H     0.00178    0.02020    0.00128
 52 H    -0.00076    0.01506   -0.00112
 53 H     0.01734    0.02272    0.00546
 54 H     0.00113    0.02904   -0.00857
 55 H     0.01321    0.00763   -0.00469
 56 H     0.00935    0.01465   -0.00387
 57 H    -0.00219    0.00094   -0.00375
 58 H    -0.00443    0.01181    0.00502
 59 H     0.00665    0.00880    0.00408
 60 H    -0.00779    0.00502   -0.00358
 61 H     0.00299    0.01062    0.00511
 62 H    -0.00069    0.00201    0.00742
 63 H    -0.00333    0.01198    0.01830
 64 H     0.00144    0.00791   -0.00291
 65 H     0.00489    0.00580    0.00051
 66 O    -0.04771    0.10233    0.01796
 67 O     0.00135    0.02248    0.00109
 68 O    -0.00212    0.01932   -0.00716
 69 O     0.02854    0.01180   -0.00784
 70 O    -0.00338    0.00737    0.00129
 71 O     0.01468    0.00965   -0.01022
 72 O    -0.00663    0.02982    0.01663
 73 O    -0.00085    0.00887    0.00132

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163236    1.466535   14.203520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459937    3.677290   14.174907    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764299    1.467927   14.202858    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028903    3.682263   14.181111    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321042    4.416404   16.328714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048689    2.187083   16.346159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733554    4.419660   16.251580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478885    2.178494   16.278015    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.746210    5.915946   14.188582    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031589    8.135048   14.184226    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311231    5.892524   14.206143    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596728    8.139264   14.176610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609910    6.630741   16.264158    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320391    8.830297   16.284856    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034390    6.630962   16.297157    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316500    1.453538   14.193001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598453    3.682359   14.180471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199855    4.422618   16.237415    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631574    2.173800   16.338496    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174493    5.915286   14.177850    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460617    8.134241   14.175319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754682    8.862230   16.260165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464484    6.644448   16.288526    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179753    8.853605   16.255841    ( 0.0000,  0.0000,  0.0000)
  48 H      0.404170    1.824043   19.809167    ( 0.0000,  0.0000,  0.0000)
  49 H      6.372906    2.950048   17.227704    ( 0.0000,  0.0000,  0.0000)
  50 H      6.688563    2.538358   20.041236    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989081    4.650440   19.667999    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167162    4.542310   18.597050    ( 0.0000,  0.0000,  0.0000)
  53 H      0.734365    3.927760   19.692143    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348373    4.838448   18.540980    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734809    1.514427   20.270754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642017    3.092823   20.303040    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372414    6.134744   19.675703    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367102    7.033184   18.571697    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101728    6.813116   20.130656    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020381    8.974423   19.650352    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203288    8.926928   18.580653    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820537    8.412603   19.702947    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325089    9.365325   18.565467    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652060    5.900798   20.087282    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613873    7.625583   20.093019    ( 0.0000,  0.0000,  0.0000)
  66 O      7.611497    2.663656   19.615895    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010049    4.616193   19.585617    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373501    0.343826   19.563391    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167478    2.324098   20.660051    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507977    6.988375   19.569686    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039912    8.895289   19.572394    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310759    4.804677   19.545084    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109528    6.768744   20.474198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:48  -4.73   +inf  -270.409780    3             
iter:   2  10:37:51  -4.57  -3.27  -270.406327    2             
iter:   3  10:38:55  -5.45  -3.39  -270.401739    2             
iter:   4  10:39:58  -5.55  -4.15  -270.401633    2             
iter:   5  10:41:01  -6.87  -4.42  -270.401569    2             
iter:   6  10:42:05  -6.19  -4.32  -270.401538    2             
iter:   7  10:43:08  -7.35  -4.70  -270.401545    2             
iter:   8  10:44:11  -7.71  -4.92  -270.401558    2             

Converged after 8 iterations.

Dipole moment: (39.534781, -3.863516, 0.081568) |e|*Ang

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

Kinetic:       -608.569962
Potential:     +455.512467
External:        +0.000000
XC:            -128.068102
Entropy (-ST):   -0.517361
Local:          +10.982719
--------------------------
Free energy:   -270.660238
Extrapolated:  -270.401558

Fermi level: -2.25795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51885    0.23286
  0   296     -2.48134    0.22581
  0   297     -2.34497    0.17620
  0   298     -2.02438    0.02205

  1   295     -2.59164    0.24142
  1   296     -2.53639    0.23546
  1   297     -2.42763    0.21128
  1   298     -2.36705    0.18714



Forces in eV/Ang:
  0 Cu    0.00228   -0.00086    0.03777
  1 Cu   -0.00602   -0.00111    0.04643
  2 Cu   -0.00164   -0.00374    0.03924
  3 Cu    0.00301   -0.00044    0.02827
  4 Cu    0.00330   -0.03234   -0.09540
  5 Cu    0.01094    0.01508    0.04878
  6 Cu    0.00887   -0.03431   -0.05435
  7 Cu   -0.00013   -0.01255   -0.06915
  8 Cu   -0.00157    0.00457    0.00152
  9 Cu    0.00181    0.00402    0.00078
 10 Cu   -0.00041    0.00500    0.00306
 11 Cu   -0.00221    0.00377   -0.00309
 12 Cu   -0.00628    0.02282   -0.01297
 13 Cu   -0.01417    0.00042   -0.00247
 14 Cu   -0.00366    0.00851    0.00082
 15 Cu   -0.00637    0.00701    0.00407
 16 Cu    0.00016    0.00296    0.04717
 17 Cu    0.00966   -0.00023    0.03832
 18 Cu    0.00515    0.00119    0.03550
 19 Cu   -0.00673   -0.00061    0.03916
 20 Cu    0.00300   -0.05442   -0.03197
 21 Cu    0.01338    0.00346   -0.07545
 22 Cu   -0.00956    0.00072   -0.07901
 23 Cu   -0.00201    0.00375    0.00227
 24 Cu    0.00029    0.00551    0.00193
 25 Cu   -0.00149    0.00615   -0.00085
 26 Cu    0.00005    0.00353    0.00222
 27 Cu    0.00039    0.00536    0.00137
 28 Cu    0.00137    0.00495    0.00329
 29 Cu   -0.00309    0.01140    0.00045
 30 Cu    0.00067    0.00029    0.04748
 31 Cu    0.00396   -0.00025    0.04631
 32 Cu    0.02229    0.00120   -0.08055
 33 Cu    0.01246   -0.03392   -0.09237
 34 Cu    0.00060    0.00292    0.00208
 35 Cu   -0.00073    0.00368    0.00434
 36 Cu   -0.00019    0.00721    0.00290
 37 Cu   -0.00842    0.01292    0.01795
 38 Cu   -0.00362    0.00485    0.03997
 39 Cu   -0.00203    0.00464    0.05280
 40 Cu    0.00390   -0.01235   -0.09139
 41 Cu    0.02028   -0.02029   -0.08046
 42 Cu    0.02012   -0.00522   -0.05287
 43 Cu   -0.00161    0.00412   -0.00059
 44 Cu   -0.00273    0.00454    0.00050
 45 Cu   -0.00142    0.00666   -0.00068
 46 Cu   -0.00087    0.00907   -0.00096
 47 Cu   -0.00157    0.00631    0.00430
 48 H     0.02752    0.01449    0.01477
 49 H    -0.14436   -0.03451   -0.05127
 50 H     0.02983    0.02379    0.00533
 51 H    -0.00092    0.01874    0.00133
 52 H    -0.00180    0.01341    0.00291
 53 H     0.01453    0.02090    0.00536
 54 H     0.00087    0.02127   -0.00071
 55 H     0.01572    0.01596    0.00231
 56 H     0.00824    0.01238   -0.00170
 57 H    -0.00226    0.00093   -0.00223
 58 H    -0.00399    0.00927    0.00514
 59 H     0.00697    0.00723    0.00345
 60 H    -0.00078    0.00728   -0.00305
 61 H     0.00344    0.00917   -0.00005
 62 H    -0.00249    0.00100    0.00695
 63 H    -0.00432    0.01161    0.00777
 64 H     0.00106    0.00742   -0.00169
 65 H     0.00438    0.00685    0.00099
 66 O     0.03550    0.00352   -0.00388
 67 O     0.00441    0.00420   -0.00850
 68 O     0.01242    0.01537   -0.00272
 69 O     0.00818   -0.00247   -0.00461
 70 O    -0.00389    0.00061   -0.00222
 71 O     0.00730   -0.00029   -0.00435
 72 O     0.01323    0.01412   -0.00132
 73 O     0.00042    0.00259    0.00253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.163090    1.466868   14.203582    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459798    3.677593   14.175110    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.764161    1.468238   14.202934    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028791    3.682469   14.181237    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320766    4.416923   16.328913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048085    2.187099   16.346272    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733403    4.420020   16.251830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478521    2.178819   16.278218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745933    5.916124   14.188615    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031427    8.135286   14.184274    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310936    5.892761   14.206255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596518    8.139498   14.176720    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609703    6.630931   16.264350    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320259    8.830503   16.285174    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034103    6.631367   16.297290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316405    1.453732   14.193107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598285    3.682622   14.180693    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199720    4.422923   16.237733    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631235    2.174182   16.338651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174106    5.915479   14.177889    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460337    8.134495   14.175282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754404    8.862498   16.260070    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464171    6.644817   16.288443    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179497    8.853974   16.255948    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406056    1.824955   19.809467    ( 0.0000,  0.0000,  0.0000)
  49 H      6.370845    2.950065   17.226995    ( 0.0000,  0.0000,  0.0000)
  50 H      6.690753    2.540333   20.041371    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989564    4.651824   19.668033    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167331    4.543183   18.596793    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735344    3.930260   19.692334    ( 0.0000,  0.0000,  0.0000)
  54 H      1.348724    4.841610   18.541050    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735670    1.515098   20.270278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642730    3.093477   20.302687    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372169    6.135717   19.675367    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366596    7.034657   18.571804    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101944    6.814031   20.130869    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020251    8.974820   19.650179    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203275    8.927630   18.580555    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820383    8.413890   19.703280    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325079    9.366467   18.565845    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652355    5.901263   20.086948    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613987    7.625862   20.093034    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612853    2.666745   19.617128    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010513    4.617344   19.585292    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372964    0.345730   19.563470    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168356    2.324662   20.659681    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507650    6.989468   19.569620    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040035    8.895938   19.572082    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310868    4.807657   19.545324    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109566    6.769182   20.474282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:17  -5.04   +inf  -270.402831    3             
iter:   2  10:47:20  -5.80  -3.80  -270.402823    2             
iter:   3  10:48:24  -6.54  -3.92  -270.402469    2             
iter:   4  10:49:27  -5.81  -4.20  -270.402554    2             
iter:   5  10:50:30  -6.80  -4.33  -270.402505    2             
iter:   6  10:51:34  -6.82  -4.41  -270.402450    2             
iter:   7  10:52:37  -6.82  -4.67  -270.402430    2             
iter:   8  10:53:41  -7.70  -4.86  -270.402419    2             

Converged after 8 iterations.

Dipole moment: (39.500438, -3.906373, 0.081763) |e|*Ang

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

Kinetic:       -608.424831
Potential:     +455.374387
External:        +0.000000
XC:            -128.076398
Entropy (-ST):   -0.517393
Local:          +10.983119
--------------------------
Free energy:   -270.661116
Extrapolated:  -270.402419

Fermi level: -2.25809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51914    0.23288
  0   296     -2.48157    0.22583
  0   297     -2.34519    0.17624
  0   298     -2.02450    0.02205

  1   295     -2.59169    0.24141
  1   296     -2.53651    0.23545
  1   297     -2.42764    0.21124
  1   298     -2.36716    0.18713



Forces in eV/Ang:
  0 Cu    0.00219   -0.00013    0.03695
  1 Cu   -0.00664   -0.00160    0.04611
  2 Cu   -0.00100   -0.00378    0.03746
  3 Cu    0.00367   -0.00087    0.02723
  4 Cu    0.00367   -0.03211   -0.09578
  5 Cu    0.01246    0.01550    0.04773
  6 Cu    0.00733   -0.03421   -0.05474
  7 Cu   -0.00116   -0.01238   -0.06985
  8 Cu   -0.00070    0.00443    0.00011
  9 Cu    0.00327    0.00370   -0.00147
 10 Cu   -0.00003    0.00466    0.00085
 11 Cu   -0.00324    0.00389   -0.00480
 12 Cu   -0.00720    0.02125   -0.01573
 13 Cu   -0.01412    0.00124   -0.00628
 14 Cu   -0.00335    0.00890   -0.00432
 15 Cu   -0.00503    0.00721    0.00037
 16 Cu   -0.00017    0.00270    0.04686
 17 Cu    0.00996    0.00004    0.03728
 18 Cu    0.00507    0.00077    0.03556
 19 Cu   -0.00707   -0.00027    0.03900
 20 Cu    0.00147   -0.05414   -0.03241
 21 Cu    0.01230    0.00359   -0.07562
 22 Cu   -0.01033    0.00079   -0.07998
 23 Cu   -0.00063    0.00437    0.00118
 24 Cu   -0.00065    0.00475    0.00054
 25 Cu   -0.00334    0.00621   -0.00240
 26 Cu   -0.00061    0.00314    0.00046
 27 Cu   -0.00037    0.00518   -0.00237
 28 Cu   -0.00039    0.00471   -0.00096
 29 Cu   -0.00360    0.01088   -0.00359
 30 Cu    0.00016    0.00066    0.04680
 31 Cu    0.00391   -0.00062    0.04470
 32 Cu    0.02150    0.00132   -0.08144
 33 Cu    0.01324   -0.03355   -0.09265
 34 Cu   -0.00124    0.00281    0.00044
 35 Cu   -0.00092    0.00351    0.00279
 36 Cu   -0.00011    0.00708   -0.00017
 37 Cu   -0.01059    0.01417    0.01625
 38 Cu   -0.00320    0.00468    0.03869
 39 Cu   -0.00199    0.00496    0.05175
 40 Cu    0.00423   -0.01225   -0.09293
 41 Cu    0.02092   -0.01998   -0.08071
 42 Cu    0.02115   -0.00519   -0.05318
 43 Cu    0.00078    0.00402   -0.00198
 44 Cu   -0.00040    0.00372   -0.00065
 45 Cu   -0.00082    0.00583   -0.00454
 46 Cu    0.00093    0.00835   -0.00391
 47 Cu   -0.00086    0.00560    0.00089
 48 H    -0.00718    0.07659   -0.00019
 49 H    -0.14138   -0.03459   -0.04911
 50 H     0.00223    0.02394    0.01855
 51 H     0.00078    0.02060    0.00077
 52 H    -0.00102    0.01378   -0.00089
 53 H     0.01057    0.02012    0.00704
 54 H     0.00091    0.02161    0.00530
 55 H     0.01548    0.01591    0.00242
 56 H     0.01251    0.00680    0.00116
 57 H    -0.00121    0.00174   -0.00114
 58 H    -0.00498    0.01013    0.00094
 59 H     0.00484    0.00680    0.00385
 60 H     0.01064    0.00946   -0.00360
 61 H     0.00464    0.00951   -0.00818
 62 H     0.00096    0.01114    0.00563
 63 H    -0.00554    0.01447   -0.00849
 64 H     0.00070    0.00674   -0.00185
 65 H     0.00437    0.00730    0.00134
 66 O     0.10192   -0.05410   -0.00667
 67 O    -0.00008    0.00267   -0.00120
 68 O     0.00767    0.00595    0.01654
 69 O     0.00073    0.00312   -0.00615
 70 O    -0.00288    0.00340    0.00480
 71 O    -0.00733   -0.00124    0.00785
 72 O     0.02065    0.01812   -0.00822
 73 O     0.00383    0.00457    0.00319

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.162930    1.467248   14.203627    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459663    3.677949   14.175319    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763991    1.468601   14.203008    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028633    3.682718   14.181373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320431    4.417556   16.329084    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047318    2.187098   16.346310    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733210    4.420458   16.252061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478115    2.179212   16.278435    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745617    5.916348   14.188672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031222    8.135564   14.184342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310569    5.893051   14.206380    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596261    8.139765   14.176846    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609442    6.631178   16.264534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320064    8.830755   16.285494    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033745    6.631846   16.297400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316255    1.453959   14.193224    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598077    3.682938   14.180935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199544    4.423281   16.238104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630759    2.174677   16.338883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173692    5.915712   14.177933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460031    8.134787   14.175244    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.754074    8.862804   16.259933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463825    6.645255   16.288324    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179198    8.854384   16.256060    ( 0.0000,  0.0000,  0.0000)
  48 H      0.407759    1.827093   19.809533    ( 0.0000,  0.0000,  0.0000)
  49 H      6.368546    2.950059   17.226271    ( 0.0000,  0.0000,  0.0000)
  50 H      6.692894    2.542737   20.041771    ( 0.0000,  0.0000,  0.0000)
  51 H      2.990114    4.653549   19.668062    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167534    4.544256   18.596497    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736478    3.933282   19.692599    ( 0.0000,  0.0000,  0.0000)
  54 H      1.349145    4.845354   18.541199    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736724    1.515988   20.269789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643621    3.094229   20.302313    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371898    6.136903   19.675007    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365975    7.036435   18.571911    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102217    6.815118   20.131117    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020235    8.975431   19.649979    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203255    8.928474   18.580336    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820162    8.415550   19.703687    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325040    9.367880   18.566048    ( 0.0000,  0.0000,  0.0000)
  64 H      4.652690    5.901825   20.086564    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614124    7.626236   20.093076    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615518    2.669348   19.618331    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011027    4.618542   19.584928    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372477    0.347905   19.563734    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169218    2.325260   20.659211    ( 0.0000,  0.0000,  0.0000)
  70 O      7.507238    6.990766   19.569605    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040016    8.896588   19.571871    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311307    4.811094   19.545455    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109650    6.769701   20.474402    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:47  -4.91   +inf  -270.405249    3             
iter:   2  10:56:50  -5.32  -3.60  -270.404367    2             
iter:   3  10:57:53  -6.16  -3.71  -270.403692    2             
iter:   4  10:58:57  -6.00  -4.17  -270.403642    2             
iter:   5  11:00:00  -6.62  -4.35  -270.403601    2             
iter:   6  11:01:03  -7.06  -4.42  -270.403582    2             
iter:   7  11:02:07  -6.34  -4.66  -270.403616    2             
iter:   8  11:03:11  -7.53  -4.82  -270.403627    2             

Converged after 8 iterations.

Dipole moment: (39.408601, -3.951004, 0.080069) |e|*Ang

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

Kinetic:       -608.624373
Potential:     +455.553781
External:        +0.000000
XC:            -128.057864
Entropy (-ST):   -0.517323
Local:          +10.983491
--------------------------
Free energy:   -270.662288
Extrapolated:  -270.403627

Fermi level: -2.25889

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51985    0.23287
  0   296     -2.48240    0.22584
  0   297     -2.34595    0.17622
  0   298     -2.02549    0.02209

  1   295     -2.59243    0.24141
  1   296     -2.53737    0.23546
  1   297     -2.42851    0.21126
  1   298     -2.36798    0.18714



Forces in eV/Ang:
  0 Cu    0.00260   -0.00125    0.03855
  1 Cu   -0.00608   -0.00089    0.04669
  2 Cu   -0.00169   -0.00363    0.04052
  3 Cu    0.00336   -0.00020    0.02913
  4 Cu    0.00275   -0.03191   -0.09388
  5 Cu    0.01070    0.01543    0.04942
  6 Cu    0.00896   -0.03390   -0.05272
  7 Cu   -0.00049   -0.01218   -0.06788
  8 Cu   -0.00167    0.00331    0.00087
  9 Cu    0.00240    0.00357   -0.00025
 10 Cu   -0.00094    0.00387    0.00207
 11 Cu   -0.00283    0.00389   -0.00377
 12 Cu   -0.00720    0.02075   -0.01404
 13 Cu   -0.01463    0.00135   -0.00570
 14 Cu   -0.00449    0.00802   -0.00082
 15 Cu   -0.00603    0.00715    0.00226
 16 Cu   -0.00038    0.00298    0.04729
 17 Cu    0.00912   -0.00023    0.03905
 18 Cu    0.00547    0.00134    0.03558
 19 Cu   -0.00692   -0.00075    0.03932
 20 Cu    0.00271   -0.05405   -0.03085
 21 Cu    0.01298    0.00389   -0.07440
 22 Cu   -0.01030    0.00085   -0.07759
 23 Cu   -0.00133    0.00376    0.00231
 24 Cu    0.00008    0.00562    0.00139
 25 Cu   -0.00045    0.00596   -0.00173
 26 Cu    0.00069    0.00306    0.00127
 27 Cu    0.00006    0.00591    0.00047
 28 Cu    0.00013    0.00570    0.00148
 29 Cu   -0.00325    0.01044    0.00015
 30 Cu    0.00042    0.00009    0.04796
 31 Cu    0.00370   -0.00013    0.04732
 32 Cu    0.02228    0.00137   -0.07963
 33 Cu    0.01215   -0.03319   -0.09081
 34 Cu    0.00017    0.00276    0.00135
 35 Cu   -0.00086    0.00334    0.00300
 36 Cu   -0.00047    0.00695    0.00147
 37 Cu   -0.01056    0.01342    0.01786
 38 Cu   -0.00342    0.00484    0.04075
 39 Cu   -0.00128    0.00453    0.05360
 40 Cu    0.00354   -0.01188   -0.09031
 41 Cu    0.01978   -0.01980   -0.07991
 42 Cu    0.01953   -0.00472   -0.05171
 43 Cu    0.00000    0.00406   -0.00095
 44 Cu   -0.00196    0.00422   -0.00014
 45 Cu   -0.00167    0.00637    0.00028
 46 Cu    0.00015    0.00809   -0.00053
 47 Cu   -0.00148    0.00576    0.00430
 48 H    -0.00005    0.06618    0.00246
 49 H    -0.13592   -0.03445   -0.04587
 50 H     0.00870    0.02430    0.01440
 51 H     0.00229    0.02128   -0.00048
 52 H    -0.00052    0.01362   -0.00493
 53 H     0.00993    0.01829    0.00637
 54 H     0.00120    0.02004    0.00457
 55 H     0.00981    0.00608   -0.00248
 56 H     0.01377    0.00380    0.00228
 57 H    -0.00040    0.00369   -0.00045
 58 H    -0.00513    0.00989   -0.00061
 59 H     0.00292    0.00547    0.00356
 60 H     0.01288    0.01107   -0.00357
 61 H     0.00415    0.00859   -0.00725
 62 H     0.00592    0.02066    0.00369
 63 H    -0.00581    0.01434   -0.01050
 64 H     0.00112    0.00639   -0.00183
 65 H     0.00387    0.00727    0.00150
 66 O     0.07786   -0.03824   -0.01274
 67 O    -0.00131   -0.00039    0.00323
 68 O     0.00728   -0.00999    0.01443
 69 O     0.00705    0.01885   -0.00244
 70 O    -0.00239    0.00234    0.00439
 71 O    -0.00910   -0.00345    0.00466
 72 O     0.02339    0.01851   -0.01053
 73 O     0.00648    0.00502    0.00188

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.162738    1.467666   14.203662    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459518    3.678366   14.175551    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763770    1.469013   14.203101    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028428    3.683016   14.181537    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320027    4.418320   16.329246    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.046351    2.187080   16.346270    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732949    4.420972   16.252324    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477645    2.179684   16.278698    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745246    5.916617   14.188776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030979    8.135903   14.184446    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310162    5.893399   14.206532    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595969    8.140069   14.177006    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609124    6.631506   16.264753    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319803    8.831079   16.285855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033309    6.632408   16.297543    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.316062    1.454225   14.193369    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597822    3.683315   14.181202    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199314    4.423701   16.238560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630124    2.175295   16.339236    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173234    5.915995   14.177999    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459668    8.135133   14.175212    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753670    8.863163   16.259826    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463431    6.645772   16.288215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178837    8.854846   16.256230    ( 0.0000,  0.0000,  0.0000)
  48 H      0.409349    1.830510   19.809351    ( 0.0000,  0.0000,  0.0000)
  49 H      6.366036    2.950023   17.225574    ( 0.0000,  0.0000,  0.0000)
  50 H      6.695078    2.545646   20.042421    ( 0.0000,  0.0000,  0.0000)
  51 H      2.990768    4.655683   19.668061    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167789    4.545566   18.596090    ( 0.0000,  0.0000,  0.0000)
  53 H      0.737788    3.936877   19.692941    ( 0.0000,  0.0000,  0.0000)
  54 H      1.349651    4.849739   18.541427    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737912    1.516978   20.269212    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644748    3.095050   20.301935    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371607    6.138360   19.674630    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365217    7.038566   18.571994    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102526    6.816385   20.131404    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020395    8.976323   19.649749    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203224    8.929472   18.579987    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819950    8.417802   19.704154    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324971    9.369599   18.566004    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653076    5.902497   20.086119    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614278    7.626726   20.093149    ( 0.0000,  0.0000,  0.0000)
  66 O      7.619351    2.671608   19.619393    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011582    4.619744   19.584587    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372051    0.350137   19.564182    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170163    2.326155   20.658688    ( 0.0000,  0.0000,  0.0000)
  70 O      7.506738    6.992282   19.569648    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039800    8.897205   19.571731    ( 0.0000,  0.0000,  0.0000)
  72 O      1.312182    4.815062   19.545415    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109830    6.770324   20.474542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:16  -4.65   +inf  -270.406169    3             
iter:   2  11:06:19  -5.72  -3.74  -270.405569    3             
iter:   3  11:07:23  -6.18  -3.89  -270.405138    2             
iter:   4  11:08:26  -5.72  -4.03  -270.405001    2             
iter:   5  11:09:29  -5.79  -4.22  -270.405100    2             
iter:   6  11:10:33  -6.68  -4.38  -270.404987    2             
iter:   7  11:11:36  -5.98  -4.57  -270.404941    2             
iter:   8  11:12:40  -7.01  -4.74  -270.404940    2             
iter:   9  11:13:43  -7.20  -4.71  -270.404926    2             
iter:  10  11:14:46  -7.33  -4.88  -270.404913    2             
iter:  11  11:15:50  -7.90  -5.06  -270.404918    2             

Converged after 11 iterations.

Dipole moment: (39.264731, -4.002525, 0.080406) |e|*Ang

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

Kinetic:       -608.431374
Potential:     +455.391466
External:        +0.000000
XC:            -128.085998
Entropy (-ST):   -0.517353
Local:          +10.979663
--------------------------
Free energy:   -270.663595
Extrapolated:  -270.404918

Fermi level: -2.25898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52009    0.23289
  0   296     -2.48256    0.22585
  0   297     -2.34612    0.17626
  0   298     -2.02557    0.02208

  1   295     -2.59243    0.24140
  1   296     -2.53744    0.23546
  1   297     -2.42844    0.21121
  1   298     -2.36801    0.18711



Forces in eV/Ang:
  0 Cu    0.00234   -0.00058    0.03750
  1 Cu   -0.00633   -0.00122    0.04628
  2 Cu   -0.00137   -0.00383    0.03865
  3 Cu    0.00352   -0.00054    0.02792
  4 Cu    0.00289   -0.03146   -0.09464
  5 Cu    0.01154    0.01592    0.04841
  6 Cu    0.00800   -0.03361   -0.05311
  7 Cu   -0.00105   -0.01192   -0.06883
  8 Cu   -0.00197    0.00368    0.00213
  9 Cu    0.00155    0.00294   -0.00118
 10 Cu   -0.00171    0.00342    0.00056
 11 Cu   -0.00287    0.00383   -0.00481
 12 Cu   -0.00883    0.01853   -0.01475
 13 Cu   -0.01434    0.00286   -0.00701
 14 Cu   -0.00411    0.00819   -0.00242
 15 Cu   -0.00678    0.00653   -0.00067
 16 Cu   -0.00017    0.00286    0.04701
 17 Cu    0.00966   -0.00011    0.03797
 18 Cu    0.00525    0.00101    0.03555
 19 Cu   -0.00689   -0.00056    0.03913
 20 Cu    0.00186   -0.05381   -0.03137
 21 Cu    0.01231    0.00410   -0.07495
 22 Cu   -0.01094    0.00107   -0.07860
 23 Cu   -0.00056    0.00484    0.00106
 24 Cu   -0.00036    0.00509    0.00049
 25 Cu   -0.00120    0.00645   -0.00307
 26 Cu    0.00047    0.00336    0.00083
 27 Cu   -0.00015    0.00644   -0.00151
 28 Cu   -0.00053    0.00581   -0.00125
 29 Cu   -0.00336    0.01025   -0.00107
 30 Cu    0.00040    0.00038    0.04728
 31 Cu    0.00378   -0.00037    0.04570
 32 Cu    0.02153    0.00153   -0.08013
 33 Cu    0.01236   -0.03254   -0.09070
 34 Cu    0.00006    0.00296    0.00087
 35 Cu   -0.00018    0.00267    0.00269
 36 Cu   -0.00070    0.00764   -0.00247
 37 Cu   -0.01155    0.01333    0.01442
 38 Cu   -0.00338    0.00483    0.03943
 39 Cu   -0.00185    0.00470    0.05249
 40 Cu    0.00321   -0.01183   -0.09181
 41 Cu    0.02017   -0.01961   -0.08014
 42 Cu    0.01981   -0.00458   -0.05220
 43 Cu    0.00137    0.00398   -0.00124
 44 Cu   -0.00110    0.00406   -0.00017
 45 Cu   -0.00185    0.00665   -0.00124
 46 Cu    0.00023    0.00725   -0.00167
 47 Cu   -0.00176    0.00682    0.00140
 48 H     0.04512   -0.01139    0.02208
 49 H    -0.13213   -0.03383   -0.04363
 50 H     0.04566    0.02398   -0.00495
 51 H     0.00148    0.02025   -0.00152
 52 H    -0.00081    0.01299   -0.00462
 53 H     0.01412    0.01572    0.00345
 54 H     0.00187    0.01603   -0.00564
 55 H     0.00639    0.00042   -0.00498
 56 H     0.00803    0.00868   -0.00041
 57 H     0.00076    0.00583    0.00033
 58 H    -0.00439    0.00805    0.00111
 59 H     0.00322    0.00338    0.00232
 60 H     0.00257    0.01231   -0.00180
 61 H     0.00259    0.00697    0.00211
 62 H     0.00434    0.01768    0.00389
 63 H    -0.00540    0.01170    0.00501
 64 H     0.00225    0.00632   -0.00085
 65 H     0.00352    0.00586    0.00257
 66 O    -0.02473    0.05117   -0.01400
 67 O     0.00103   -0.00158    0.00475
 68 O     0.01490   -0.00870   -0.00631
 69 O     0.01968    0.01852    0.00364
 70 O    -0.00331   -0.00000    0.00334
 71 O     0.00631   -0.00309   -0.00555
 72 O     0.01867    0.01500    0.00364
 73 O     0.00480    0.00533    0.00094

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.162497    1.468140   14.203710    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459343    3.678848   14.175795    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763465    1.469480   14.203186    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028161    3.683378   14.181717    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319498    4.419204   16.329384    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045134    2.187070   16.346102    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732611    4.421587   16.252596    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477077    2.180244   16.278958    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744816    5.916966   14.188917    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030675    8.136310   14.184578    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309686    5.893834   14.206689    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595625    8.140428   14.177199    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608727    6.631949   16.264976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319440    8.831497   16.286212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032768    6.633069   16.297703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315810    1.454544   14.193540    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597519    3.683758   14.181494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.199010    4.424216   16.239043    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629261    2.176069   16.339664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172749    5.916339   14.178086    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459248    8.135545   14.175186    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753162    8.863598   16.259725    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462973    6.646371   16.288096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178389    8.855397   16.256415    ( 0.0000,  0.0000,  0.0000)
  48 H      0.411748    1.833919   19.809239    ( 0.0000,  0.0000,  0.0000)
  49 H      6.363358    2.949966   17.224966    ( 0.0000,  0.0000,  0.0000)
  50 H      6.698105    2.549195   20.042984    ( 0.0000,  0.0000,  0.0000)
  51 H      2.991540    4.658317   19.667995    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168109    4.547176   18.595541    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739419    3.941137   19.693315    ( 0.0000,  0.0000,  0.0000)
  54 H      1.350283    4.854852   18.541535    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739199    1.517978   20.268476    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646062    3.096064   20.301500    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371314    6.140203   19.674245    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364299    7.041111   18.572088    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102888    6.817839   20.131719    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020569    8.977610   19.649519    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203146    8.930634   18.579670    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819721    8.420758   19.704703    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324887    9.371644   18.565961    ( 0.0000,  0.0000,  0.0000)
  64 H      4.653553    5.903313   20.085616    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614449    7.627342   20.093283    ( 0.0000,  0.0000,  0.0000)
  66 O      7.622510    2.675311   19.620234    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012236    4.620922   19.584316    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371873    0.352461   19.564415    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171486    2.327435   20.658234    ( 0.0000,  0.0000,  0.0000)
  70 O      7.506109    6.994021   19.569751    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039658    8.897785   19.571466    ( 0.0000,  0.0000,  0.0000)
  72 O      1.313529    4.819625   19.545450    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110100    6.771092   20.474686    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:30  -4.73   +inf  -270.406636    3             
iter:   2  11:18:33  -5.99  -3.88  -270.406459    2             
iter:   3  11:19:37  -6.73  -3.97  -270.406464    2             
iter:   4  11:20:40  -6.27  -4.07  -270.406461    2             
iter:   5  11:21:43  -6.69  -4.23  -270.406389    2             
iter:   6  11:22:47  -7.21  -4.51  -270.406382    2             
iter:   7  11:23:50  -6.94  -4.64  -270.406390    2             
iter:   8  11:24:54  -7.97  -4.85  -270.406391    2             

Converged after 8 iterations.

Dipole moment: (39.164966, -4.063102, 0.078843) |e|*Ang

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

Kinetic:       -608.494534
Potential:     +455.445857
External:        +0.000000
XC:            -128.079278
Entropy (-ST):   -0.517327
Local:          +10.980227
--------------------------
Free energy:   -270.665054
Extrapolated:  -270.406391

Fermi level: -2.25996

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52109    0.23290
  0   296     -2.48359    0.22586
  0   297     -2.34710    0.17626
  0   298     -2.02667    0.02211

  1   295     -2.59332    0.24139
  1   296     -2.53845    0.23546
  1   297     -2.42940    0.21120
  1   298     -2.36897    0.18710



Forces in eV/Ang:
  0 Cu    0.00206   -0.00022    0.03816
  1 Cu   -0.00640   -0.00127    0.04679
  2 Cu   -0.00136   -0.00375    0.03889
  3 Cu    0.00343   -0.00063    0.02829
  4 Cu    0.00253   -0.03125   -0.09303
  5 Cu    0.01166    0.01643    0.04912
  6 Cu    0.00758   -0.03341   -0.05156
  7 Cu   -0.00151   -0.01153   -0.06725
  8 Cu   -0.00146    0.00307    0.00276
  9 Cu    0.00237    0.00245   -0.00100
 10 Cu   -0.00167    0.00234    0.00060
 11 Cu   -0.00365    0.00376   -0.00455
 12 Cu   -0.00998    0.01674   -0.01356
 13 Cu   -0.01376    0.00389   -0.00673
 14 Cu   -0.00368    0.00839   -0.00206
 15 Cu   -0.00530    0.00597   -0.00069
 16 Cu    0.00016    0.00265    0.04742
 17 Cu    0.00998   -0.00004    0.03836
 18 Cu    0.00497    0.00075    0.03626
 19 Cu   -0.00679   -0.00043    0.03965
 20 Cu    0.00147   -0.05338   -0.02993
 21 Cu    0.01178    0.00429   -0.07330
 22 Cu   -0.01131    0.00122   -0.07750
 23 Cu    0.00055    0.00490    0.00196
 24 Cu   -0.00091    0.00467    0.00148
 25 Cu   -0.00133    0.00653   -0.00268
 26 Cu    0.00045    0.00266    0.00087
 27 Cu   -0.00055    0.00645   -0.00003
 28 Cu   -0.00256    0.00511   -0.00081
 29 Cu   -0.00373    0.01005   -0.00005
 30 Cu    0.00069    0.00058    0.04769
 31 Cu    0.00395   -0.00046    0.04597
 32 Cu    0.02130    0.00167   -0.07929
 33 Cu    0.01253   -0.03200   -0.08940
 34 Cu   -0.00110    0.00260    0.00049
 35 Cu   -0.00006    0.00252    0.00221
 36 Cu   -0.00048    0.00812   -0.00176
 37 Cu   -0.01176    0.01255    0.01570
 38 Cu   -0.00343    0.00467    0.03973
 39 Cu   -0.00228    0.00481    0.05299
 40 Cu    0.00293   -0.01158   -0.09087
 41 Cu    0.02001   -0.01919   -0.07844
 42 Cu    0.01958   -0.00442   -0.05085
 43 Cu    0.00273    0.00372   -0.00043
 44 Cu    0.00052    0.00355    0.00101
 45 Cu   -0.00155    0.00531    0.00051
 46 Cu    0.00168    0.00730   -0.00034
 47 Cu   -0.00056    0.00556    0.00279
 48 H     0.05413   -0.02110    0.02530
 49 H    -0.12951   -0.03280   -0.04140
 50 H     0.04922    0.02349   -0.00743
 51 H     0.00013    0.02024   -0.00211
 52 H    -0.00170    0.01356    0.00218
 53 H     0.01957    0.01815    0.00129
 54 H     0.00354    0.01675   -0.00910
 55 H     0.01372    0.01271    0.00063
 56 H     0.00339    0.01500   -0.00351
 57 H     0.00245    0.00893    0.00094
 58 H    -0.00384    0.00817    0.00579
 59 H     0.00486    0.00256    0.00102
 60 H    -0.00306    0.01322   -0.00025
 61 H     0.00218    0.00642    0.00542
 62 H    -0.00375    0.00730    0.00604
 63 H    -0.00536    0.01143    0.01378
 64 H     0.00429    0.00701    0.00066
 65 H     0.00372    0.00470    0.00363
 66 O    -0.03382    0.06141   -0.01863
 67 O     0.00472   -0.00276   -0.00353
 68 O     0.02367    0.00726   -0.02017
 69 O     0.01643   -0.00509   -0.00145
 70 O    -0.00547    0.00184   -0.00320
 71 O     0.01399   -0.00023   -0.00855
 72 O     0.01234    0.00956    0.00488
 73 O     0.00038    0.00587    0.00045

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.162219    1.468660   14.203783    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459155    3.679386   14.176053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763073    1.469977   14.203263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027810    3.683801   14.181923    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318815    4.420172   16.329526    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043674    2.187092   16.345810    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732202    4.422309   16.252886    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476444    2.180882   16.279213    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744349    5.917400   14.189115    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030293    8.136775   14.184763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309133    5.894359   14.206862    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595226    8.140827   14.177426    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608238    6.632514   16.265238    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318922    8.831995   16.286574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032108    6.633828   16.297907    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315469    1.454909   14.193730    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597168    3.684266   14.181798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198636    4.424838   16.239565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628155    2.176988   16.340194    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172264    5.916743   14.178214    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458807    8.136014   14.175194    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752554    8.864078   16.259672    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462481    6.647056   16.287995    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177876    8.856011   16.256643    ( 0.0000,  0.0000,  0.0000)
  48 H      0.415195    1.837056   19.809241    ( 0.0000,  0.0000,  0.0000)
  49 H      6.360606    2.949915   17.224517    ( 0.0000,  0.0000,  0.0000)
  50 H      6.702099    2.553388   20.043398    ( 0.0000,  0.0000,  0.0000)
  51 H      2.992409    4.661463   19.667844    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168482    4.549113   18.594996    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741515    3.946124   19.693668    ( 0.0000,  0.0000,  0.0000)
  54 H      1.351084    4.860714   18.541431    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740753    1.519268   20.267715    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647468    3.097430   20.300940    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371058    6.142506   19.673866    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363228    7.044090   18.572308    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103342    6.819468   20.132034    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020631    8.979342   19.649328    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203011    8.931956   18.579464    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819298    8.424214   19.705391    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324807    9.373996   18.566110    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654169    5.904300   20.085090    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614642    7.628068   20.093503    ( 0.0000,  0.0000,  0.0000)
  66 O      7.624713    2.680766   19.620721    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013081    4.622039   19.583927    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372171    0.355241   19.564087    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173136    2.328578   20.657746    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505302    6.996023   19.569770    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039778    8.898391   19.571000    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315225    4.824660   19.545589    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110359    6.772028   20.474822    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:11  -4.58   +inf  -270.409400    3             
iter:   2  11:30:14  -5.22  -3.56  -270.409328    2             
iter:   3  11:31:18  -6.14  -3.62  -270.408173    2             
iter:   4  11:32:21  -5.57  -4.04  -270.408318    3             
iter:   5  11:33:24  -6.73  -4.24  -270.408177    2             
iter:   6  11:34:28  -6.65  -4.30  -270.408091    2             
iter:   7  11:35:31  -6.70  -4.49  -270.408070    2             
iter:   8  11:36:34  -7.56  -4.67  -270.408060    2             

Converged after 8 iterations.

Dipole moment: (39.128188, -4.126168, 0.079511) |e|*Ang

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

Kinetic:       -608.374984
Potential:     +455.330257
External:        +0.000000
XC:            -128.083178
Entropy (-ST):   -0.517346
Local:          +10.978518
--------------------------
Free energy:   -270.666733
Extrapolated:  -270.408060

Fermi level: -2.26004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52134    0.23292
  0   296     -2.48380    0.22589
  0   297     -2.34728    0.17631
  0   298     -2.02670    0.02210

  1   295     -2.59322    0.24138
  1   296     -2.53850    0.23546
  1   297     -2.42930    0.21114
  1   298     -2.36898    0.18707



Forces in eV/Ang:
  0 Cu    0.00260   -0.00068    0.03635
  1 Cu   -0.00653   -0.00122    0.04541
  2 Cu   -0.00109   -0.00393    0.03748
  3 Cu    0.00399   -0.00048    0.02688
  4 Cu    0.00257   -0.03046   -0.09401
  5 Cu    0.01184    0.01666    0.04826
  6 Cu    0.00730   -0.03290   -0.05160
  7 Cu   -0.00174   -0.01143   -0.06838
  8 Cu   -0.00405    0.00306    0.00342
  9 Cu   -0.00019    0.00197   -0.00356
 10 Cu   -0.00257    0.00143   -0.00264
 11 Cu   -0.00193    0.00429   -0.00795
 12 Cu   -0.00865    0.01166   -0.01736
 13 Cu   -0.00663    0.00658   -0.01006
 14 Cu   -0.00443    0.00925   -0.00890
 15 Cu   -0.01123    0.00442   -0.00715
 16 Cu   -0.00085    0.00287    0.04591
 17 Cu    0.00934   -0.00005    0.03680
 18 Cu    0.00556    0.00105    0.03458
 19 Cu   -0.00722   -0.00071    0.03814
 20 Cu    0.00054   -0.05304   -0.03045
 21 Cu    0.01106    0.00471   -0.07400
 22 Cu   -0.01209    0.00132   -0.07767
 23 Cu    0.00118    0.00524   -0.00118
 24 Cu   -0.00016    0.00402   -0.00155
 25 Cu   -0.00020    0.00564   -0.00474
 26 Cu    0.00138    0.00375   -0.00046
 27 Cu   -0.00025    0.00705   -0.00544
 28 Cu    0.00033    0.00543   -0.00635
 29 Cu   -0.00255    0.00964   -0.00552
 30 Cu   -0.00009    0.00030    0.04622
 31 Cu    0.00355   -0.00030    0.04451
 32 Cu    0.02066    0.00207   -0.07888
 33 Cu    0.01201   -0.03125   -0.08880
 34 Cu    0.00195    0.00289   -0.00110
 35 Cu    0.00079    0.00081    0.00167
 36 Cu   -0.00311    0.00747   -0.00820
 37 Cu   -0.01004    0.01072    0.01053
 38 Cu   -0.00301    0.00488    0.03819
 39 Cu   -0.00122    0.00466    0.05135
 40 Cu    0.00264   -0.01133   -0.09152
 41 Cu    0.02017   -0.01922   -0.07946
 42 Cu    0.01981   -0.00394   -0.05112
 43 Cu    0.00321    0.00332   -0.00201
 44 Cu   -0.00031    0.00298   -0.00048
 45 Cu   -0.00311    0.00381   -0.00525
 46 Cu    0.00073    0.00739   -0.00434
 47 Cu   -0.00276    0.00676   -0.00405
 48 H     0.00842    0.05998    0.00602
 49 H    -0.12550   -0.03148   -0.04103
 50 H     0.00975    0.02000    0.00896
 51 H     0.00178    0.01882   -0.00235
 52 H    -0.00116    0.01316    0.00298
 53 H     0.01842    0.01589    0.00093
 54 H     0.00479    0.01565   -0.00167
 55 H     0.01599    0.01533    0.00234
 56 H     0.01057    0.00409    0.00179
 57 H     0.00514    0.01027    0.00176
 58 H    -0.00393    0.00780    0.00229
 59 H     0.00404    0.00176    0.00058
 60 H     0.00635    0.01248   -0.00001
 61 H     0.00438    0.00567   -0.00344
 62 H    -0.00451    0.00783    0.00567
 63 H    -0.00668    0.01410   -0.00689
 64 H     0.00545    0.00619    0.00219
 65 H     0.00291    0.00530    0.00317
 66 O     0.06708   -0.01856   -0.01188
 67 O     0.00294    0.00401    0.00071
 68 O     0.01430    0.01376    0.00867
 69 O     0.00292    0.00230   -0.00724
 70 O    -0.00405    0.00815    0.00421
 71 O     0.00199    0.00568    0.00675
 72 O     0.00941    0.01532   -0.00137
 73 O     0.00024    0.00465    0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.161817    1.469233   14.203906    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458874    3.679978   14.176253    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762545    1.470483   14.203232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027407    3.684317   14.182059    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317980    4.421083   16.329564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042130    2.187235   16.345267    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731683    4.423188   16.252992    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475557    2.181566   16.279262    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743854    5.917950   14.189293    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029830    8.137293   14.184924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308515    5.894972   14.206994    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594782    8.141309   14.177658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607641    6.633250   16.265386    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318291    8.832601   16.286776    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031332    6.634693   16.298002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315103    1.455337   14.193894    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596784    3.684805   14.182097    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198095    4.425577   16.239938    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626800    2.178031   16.340684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171798    5.917209   14.178346    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458315    8.136539   14.175200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751770    8.864570   16.259510    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461921    6.647849   16.287797    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177216    8.856736   16.256718    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418596    1.842212   19.808762    ( 0.0000,  0.0000,  0.0000)
  49 H      6.357934    2.949915   17.224303    ( 0.0000,  0.0000,  0.0000)
  50 H      6.706136    2.558268   20.044108    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993447    4.665195   19.667568    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168947    4.551454   18.594486    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744170    3.951922   19.693971    ( 0.0000,  0.0000,  0.0000)
  54 H      1.352138    4.867441   18.541266    ( 0.0000,  0.0000,  0.0000)
  55 H      4.742710    1.521010   20.266993    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649202    3.098924   20.300386    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370933    6.145410   19.673520    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361970    7.047595   18.572596    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103888    6.821284   20.132338    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020839    8.981626   19.649200    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202875    8.933458   18.579138    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818615    8.428307   19.706242    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324724    9.376771   18.565867    ( 0.0000,  0.0000,  0.0000)
  64 H      4.654992    5.905480   20.084580    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614839    7.628955   20.093816    ( 0.0000,  0.0000,  0.0000)
  66 O      7.628661    2.686050   19.620936    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014120    4.623269   19.583511    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372804    0.358783   19.563885    ( 0.0000,  0.0000,  0.0000)
  69 O      5.174797    2.329758   20.657051    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504322    6.998532   19.569912    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039888    8.899207   19.570732    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317272    4.830420   19.545667    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110599    6.773141   20.474986    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:44  -4.43   +inf  -270.412449    2             
iter:   2  11:41:48  -5.13  -3.49  -270.411138    2             
iter:   3  11:42:51  -5.93  -3.60  -270.410130    2             
iter:   4  11:43:54  -5.32  -3.93  -270.410211    2             
iter:   5  11:44:58  -6.30  -4.11  -270.409922    2             
iter:   6  11:46:01  -6.24  -4.22  -270.409880    2             
iter:   7  11:47:04  -6.67  -4.52  -270.409911    2             
iter:   8  11:48:08  -7.22  -4.65  -270.409930    2             
iter:   9  11:49:11  -7.39  -4.71  -270.409897    2             
iter:  10  11:50:14  -7.67  -4.90  -270.409895    2             

Converged after 10 iterations.

Dipole moment: (39.007610, -4.202251, 0.077783) |e|*Ang

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

Kinetic:       -608.645334
Potential:     +455.578889
External:        +0.000000
XC:            -128.058251
Entropy (-ST):   -0.517284
Local:          +10.973444
--------------------------
Free energy:   -270.668537
Extrapolated:  -270.409895

Fermi level: -2.26095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52217    0.23291
  0   296     -2.48467    0.22588
  0   297     -2.34809    0.17626
  0   298     -2.02782    0.02214

  1   295     -2.59402    0.24137
  1   296     -2.53943    0.23546
  1   297     -2.43021    0.21114
  1   298     -2.36986    0.18705



Forces in eV/Ang:
  0 Cu    0.00229   -0.00052    0.03776
  1 Cu   -0.00643   -0.00123    0.04651
  2 Cu   -0.00132   -0.00394    0.03871
  3 Cu    0.00372   -0.00059    0.02807
  4 Cu    0.00187   -0.03016   -0.09251
  5 Cu    0.01091    0.01711    0.04917
  6 Cu    0.00742   -0.03259   -0.04978
  7 Cu   -0.00180   -0.01098   -0.06679
  8 Cu   -0.00427    0.00325    0.00523
  9 Cu   -0.00034    0.00135   -0.00126
 10 Cu   -0.00263    0.00121   -0.00075
 11 Cu   -0.00237    0.00341   -0.00629
 12 Cu   -0.01083    0.01111   -0.01299
 13 Cu   -0.00812    0.00847   -0.00506
 14 Cu   -0.00504    0.00719   -0.00225
 15 Cu   -0.00995    0.00526   -0.00258
 16 Cu   -0.00016    0.00284    0.04723
 17 Cu    0.00974   -0.00000    0.03810
 18 Cu    0.00520    0.00094    0.03602
 19 Cu   -0.00687   -0.00049    0.03939
 20 Cu    0.00075   -0.05253   -0.02892
 21 Cu    0.01091    0.00513   -0.07263
 22 Cu   -0.01233    0.00173   -0.07609
 23 Cu    0.00133    0.00477   -0.00067
 24 Cu    0.00002    0.00476   -0.00025
 25 Cu    0.00135    0.00563   -0.00364
 26 Cu    0.00144    0.00320   -0.00008
 27 Cu   -0.00034    0.00612   -0.00087
 28 Cu   -0.00119    0.00618   -0.00236
 29 Cu   -0.00188    0.00882    0.00041
 30 Cu    0.00047    0.00035    0.04742
 31 Cu    0.00373   -0.00043    0.04594
 32 Cu    0.02070    0.00224   -0.07761
 33 Cu    0.01164   -0.03078   -0.08705
 34 Cu    0.00088    0.00306   -0.00034
 35 Cu    0.00089    0.00110    0.00231
 36 Cu   -0.00169    0.00814   -0.00452
 37 Cu   -0.00802    0.00880    0.01062
 38 Cu   -0.00331    0.00490    0.03949
 39 Cu   -0.00195    0.00475    0.05275
 40 Cu    0.00188   -0.01091   -0.09003
 41 Cu    0.01953   -0.01866   -0.07795
 42 Cu    0.01893   -0.00351   -0.04978
 43 Cu    0.00242    0.00322   -0.00057
 44 Cu   -0.00042    0.00336    0.00064
 45 Cu   -0.00276    0.00638    0.00061
 46 Cu   -0.00040    0.00548    0.00172
 47 Cu   -0.00293    0.00833    0.00058
 48 H     0.01327    0.04812    0.00817
 49 H    -0.12378   -0.03011   -0.04021
 50 H     0.01581    0.01733    0.00044
 51 H     0.00435    0.01444   -0.00245
 52 H     0.00024    0.01074    0.00024
 53 H     0.01478    0.00639   -0.00079
 54 H     0.00553    0.00960    0.00646
 55 H     0.00656   -0.00289   -0.00605
 56 H     0.01217   -0.00298    0.00417
 57 H     0.00649    0.01204    0.00210
 58 H    -0.00267    0.00473    0.00100
 59 H     0.00087    0.00052    0.00036
 60 H     0.00909    0.00935    0.00010
 61 H     0.00486    0.00307   -0.00038
 62 H     0.00646    0.01869    0.00183
 63 H    -0.00553    0.01190   -0.00795
 64 H     0.00463    0.00353    0.00277
 65 H     0.00072    0.00622    0.00116
 66 O     0.03794    0.00268   -0.00776
 67 O     0.00008    0.00860    0.00143
 68 O     0.00219   -0.00315    0.00783
 69 O     0.01373    0.02830    0.00223
 70 O    -0.00151    0.00931    0.00359
 71 O     0.00138    0.00880    0.00048
 72 O     0.00768    0.02090   -0.01184
 73 O     0.00536    0.00210    0.00264

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.161273    1.469867   14.204139    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458485    3.680604   14.176460    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761865    1.470986   14.203143    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026934    3.684900   14.182179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316914    4.421895   16.329642    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040469    2.187577   16.344623    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731028    4.424164   16.253119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474441    2.182323   16.279235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743335    5.918611   14.189465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029284    8.137889   14.185101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307881    5.895675   14.207120    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594291    8.141862   14.177904    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606921    6.634138   16.265561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317483    8.833346   16.286931    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030454    6.635635   16.298177    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314674    1.455837   14.194053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596366    3.685383   14.182407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197420    4.426459   16.240261    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625247    2.179135   16.341111    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171326    5.917739   14.178529    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457763    8.137133   14.175237    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750803    8.865154   16.259430    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461248    6.648690   16.287696    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176388    8.857630   16.256768    ( 0.0000,  0.0000,  0.0000)
  48 H      0.422046    1.849174   19.807733    ( 0.0000,  0.0000,  0.0000)
  49 H      6.355497    2.950021   17.224407    ( 0.0000,  0.0000,  0.0000)
  50 H      6.710376    2.563770   20.044863    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994760    4.669389   19.667144    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169575    4.554147   18.593927    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747311    3.958233   19.694145    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353500    4.874849   18.541299    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744785    1.522632   20.266057    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651355    3.100311   20.299937    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371004    6.149005   19.673223    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360560    7.051558   18.572928    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104425    6.823252   20.132624    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021313    8.984427   19.649154    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202761    8.935074   18.578783    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818027    8.433451   19.707138    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324723    9.379868   18.565115    ( 0.0000,  0.0000,  0.0000)
  64 H      4.656012    5.906784   20.084114    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614967    7.630056   20.094158    ( 0.0000,  0.0000,  0.0000)
  66 O      7.633547    2.691787   19.620959    ( 0.0000,  0.0000,  0.0000)
  67 O      4.015281    4.624763   19.583088    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373408    0.362583   19.563776    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176825    2.331858   20.656462    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503251    7.001618   19.570177    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039971    8.900366   19.570481    ( 0.0000,  0.0000,  0.0000)
  72 O      1.319637    4.837110   19.545313    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110987    6.774363   20.475202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:55  -4.35   +inf  -270.412296    3             
iter:   2  11:52:58  -5.43  -3.65  -270.412353    2             
iter:   3  11:54:02  -6.31  -3.71  -270.411846    2             
iter:   4  11:55:05  -5.56  -3.93  -270.411970    3             
iter:   5  11:56:09  -6.70  -4.11  -270.411816    2             
iter:   6  11:57:12  -6.24  -4.21  -270.411730    2             
iter:   7  11:58:15  -7.01  -4.51  -270.411724    2             
iter:   8  11:59:19  -7.30  -4.65  -270.411710    2             
iter:   9  12:00:22  -8.04  -4.72  -270.411715    2             

Converged after 9 iterations.

Dipole moment: (38.841653, -4.320050, 0.078683) |e|*Ang

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

Kinetic:       -608.323956
Potential:     +455.295597
External:        +0.000000
XC:            -128.101120
Entropy (-ST):   -0.517305
Local:          +10.976418
--------------------------
Free energy:   -270.670368
Extrapolated:  -270.411715

Fermi level: -2.26045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52173    0.23292
  0   296     -2.48422    0.22589
  0   297     -2.34760    0.17626
  0   298     -2.02733    0.02214

  1   295     -2.59329    0.24135
  1   296     -2.53886    0.23545
  1   297     -2.42963    0.21111
  1   298     -2.36925    0.18700



Forces in eV/Ang:
  0 Cu    0.00226   -0.00051    0.03723
  1 Cu   -0.00610   -0.00104    0.04630
  2 Cu   -0.00167   -0.00400    0.03835
  3 Cu    0.00334   -0.00031    0.02788
  4 Cu    0.00146   -0.02935   -0.09278
  5 Cu    0.00976    0.01791    0.04850
  6 Cu    0.00784   -0.03184   -0.04938
  7 Cu   -0.00149   -0.01032   -0.06718
  8 Cu   -0.00558    0.00362    0.00263
  9 Cu   -0.00128    0.00094   -0.00359
 10 Cu   -0.00187    0.00183   -0.00307
 11 Cu   -0.00127    0.00306   -0.00901
 12 Cu   -0.00832    0.00831   -0.01479
 13 Cu   -0.00330    0.01102   -0.00535
 14 Cu   -0.00677    0.00574   -0.00594
 15 Cu   -0.01177    0.00657   -0.00526
 16 Cu    0.00018    0.00279    0.04716
 17 Cu    0.00979   -0.00020    0.03791
 18 Cu    0.00518    0.00087    0.03570
 19 Cu   -0.00651   -0.00075    0.03911
 20 Cu    0.00097   -0.05221   -0.02887
 21 Cu    0.01104    0.00521   -0.07269
 22 Cu   -0.01275    0.00174   -0.07570
 23 Cu    0.00197    0.00340   -0.00373
 24 Cu    0.00149    0.00444   -0.00352
 25 Cu    0.00327    0.00379   -0.00553
 26 Cu    0.00167    0.00276   -0.00345
 27 Cu   -0.00007    0.00361   -0.00419
 28 Cu   -0.00007    0.00675   -0.00600
 29 Cu   -0.00026    0.00699   -0.00357
 30 Cu    0.00087    0.00035    0.04717
 31 Cu    0.00381   -0.00021    0.04584
 32 Cu    0.02035    0.00289   -0.07746
 33 Cu    0.01061   -0.02999   -0.08653
 34 Cu    0.00166    0.00361   -0.00333
 35 Cu    0.00078    0.00095    0.00032
 36 Cu   -0.00312    0.00632   -0.00760
 37 Cu   -0.00553    0.00864    0.00753
 38 Cu   -0.00361    0.00487    0.03930
 39 Cu   -0.00234    0.00454    0.05226
 40 Cu    0.00065   -0.01084   -0.09040
 41 Cu    0.01922   -0.01844   -0.07849
 42 Cu    0.01794   -0.00337   -0.04973
 43 Cu    0.00152    0.00232   -0.00302
 44 Cu   -0.00127    0.00268   -0.00207
 45 Cu   -0.00263    0.00694   -0.00267
 46 Cu   -0.00161    0.00388   -0.00107
 47 Cu   -0.00395    0.00879   -0.00129
 48 H     0.05412   -0.01457    0.02274
 49 H    -0.12259   -0.02862   -0.04107
 50 H     0.04474    0.02093   -0.01655
 51 H     0.00338    0.01334   -0.00185
 52 H     0.00210    0.01014   -0.00114
 53 H     0.01711    0.00686   -0.00376
 54 H     0.00774    0.01104   -0.00935
 55 H     0.01745    0.01320    0.00132
 56 H    -0.00233    0.01807   -0.00573
 57 H     0.00618    0.01819    0.00196
 58 H    -0.00193    0.00511    0.00294
 59 H     0.00221    0.00162   -0.00038
 60 H     0.00172    0.00856    0.00118
 61 H     0.00497    0.00221    0.00343
 62 H     0.00412    0.01344    0.00247
 63 H    -0.00371    0.00998    0.01295
 64 H     0.00357    0.00141    0.00328
 65 H     0.00175    0.00371    0.00200
 66 O    -0.04292    0.07706   -0.00241
 67 O     0.00098    0.01275    0.00372
 68 O     0.00241    0.00492   -0.01494
 69 O     0.02351   -0.01721    0.00119
 70 O     0.00179    0.00795    0.00251
 71 O     0.01132    0.01410    0.00072
 72 O    -0.00134    0.01236    0.00860
 73 O     0.00206    0.00590    0.00408

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.160525    1.470576   14.204387    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457939    3.681243   14.176585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761052    1.471502   14.202901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026429    3.685536   14.182179    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315703    4.422459   16.329713    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038892    2.188240   16.343877    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730163    4.425178   16.253128    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473016    2.183203   16.279015    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742816    5.919335   14.189511    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028699    8.138552   14.185173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307306    5.896400   14.207168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593755    8.142472   14.178035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606074    6.635090   16.265640    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316522    8.834258   16.286894    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029532    6.636575   16.298290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.314206    1.456430   14.194088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595911    3.685995   14.182642    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196547    4.427422   16.240397    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623593    2.180285   16.341319    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170817    5.918301   14.178673    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457118    8.137773   14.175204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749643    8.865858   16.259321    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460406    6.649510   16.287598    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175338    8.858721   16.256709    ( 0.0000,  0.0000,  0.0000)
  48 H      0.427035    1.855673   19.806524    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353508    2.950302   17.224890    ( 0.0000,  0.0000,  0.0000)
  50 H      6.715886    2.570032   20.045007    ( 0.0000,  0.0000,  0.0000)
  51 H      2.996347    4.673992   19.666565    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170475    4.557175   18.593259    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751052    3.965049   19.694034    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355294    4.882964   18.540935    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747389    1.524724   20.265199    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653406    3.102380   20.299244    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371291    6.153571   19.672982    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359031    7.056012   18.573391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105003    6.825409   20.132858    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021819    8.987786   19.649255    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202687    8.936791   18.578547    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817474    8.439537   19.708094    ( 0.0000,  0.0000,  0.0000)
  63 H      1.324947    9.383141   18.564555    ( 0.0000,  0.0000,  0.0000)
  64 H      4.657205    5.908136   20.083722    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615059    7.631300   20.094559    ( 0.0000,  0.0000,  0.0000)
  66 O      7.636298    2.700815   19.620934    ( 0.0000,  0.0000,  0.0000)
  67 O      4.016605    4.626690   19.582755    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373986    0.366949   19.562863    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179627    2.333230   20.655973    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502225    7.005261   19.570554    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040416    8.902116   19.570265    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321990    4.844426   19.545242    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111411    6.775844   20.475525    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:43  -4.27   +inf  -270.414167    3             
iter:   2  12:05:47  -5.67  -3.78  -270.413995    3             
iter:   3  12:06:50  -6.19  -3.82  -270.413835    3             
iter:   4  12:07:53  -5.68  -3.86  -270.413912    3             
iter:   5  12:08:57  -6.10  -3.91  -270.413682    2             
iter:   6  12:10:00  -6.55  -4.23  -270.413666    2             
iter:   7  12:11:03  -6.50  -4.35  -270.413620    2             
iter:   8  12:12:07  -6.90  -4.50  -270.413622    2             
iter:   9  12:13:10  -7.65  -4.71  -270.413622    2             

Converged after 9 iterations.

Dipole moment: (38.801297, -4.493085, 0.077307) |e|*Ang

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

Kinetic:       -608.651867
Potential:     +455.589522
External:        +0.000000
XC:            -128.062953
Entropy (-ST):   -0.517283
Local:          +10.970317
--------------------------
Free energy:   -270.672263
Extrapolated:  -270.413622

Fermi level: -2.26177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52302    0.23292
  0   296     -2.48554    0.22590
  0   297     -2.34884    0.17623
  0   298     -2.02871    0.02216

  1   295     -2.59443    0.24133
  1   296     -2.54018    0.23545
  1   297     -2.43085    0.21108
  1   298     -2.37040    0.18692



Forces in eV/Ang:
  0 Cu    0.00226   -0.00064    0.03653
  1 Cu   -0.00575   -0.00061    0.04570
  2 Cu   -0.00203   -0.00415    0.03766
  3 Cu    0.00310    0.00003    0.02728
  4 Cu    0.00085   -0.02828   -0.09254
  5 Cu    0.00831    0.01879    0.04858
  6 Cu    0.00831   -0.03094   -0.04849
  7 Cu   -0.00117   -0.00958   -0.06722
  8 Cu   -0.00626    0.00378    0.00175
  9 Cu   -0.00151    0.00082   -0.00363
 10 Cu   -0.00108    0.00266   -0.00135
 11 Cu   -0.00071    0.00269   -0.00854
 12 Cu   -0.00762    0.00983   -0.01646
 13 Cu   -0.00076    0.01135   -0.00463
 14 Cu   -0.00618    0.00564   -0.00736
 15 Cu   -0.01106    0.00559   -0.00719
 16 Cu    0.00053    0.00288    0.04664
 17 Cu    0.00976   -0.00058    0.03727
 18 Cu    0.00523    0.00099    0.03514
 19 Cu   -0.00614   -0.00110    0.03849
 20 Cu    0.00099   -0.05202   -0.02857
 21 Cu    0.01115    0.00542   -0.07252
 22 Cu   -0.01311    0.00165   -0.07496
 23 Cu    0.00219    0.00216   -0.00341
 24 Cu    0.00236    0.00427   -0.00261
 25 Cu    0.00443    0.00219   -0.00398
 26 Cu    0.00174    0.00243   -0.00301
 27 Cu   -0.00048    0.00324   -0.00366
 28 Cu    0.00061    0.00618   -0.00600
 29 Cu    0.00116    0.00647   -0.00369
 30 Cu    0.00125    0.00023    0.04651
 31 Cu    0.00370    0.00007    0.04545
 32 Cu    0.02004    0.00373   -0.07671
 33 Cu    0.00949   -0.02911   -0.08523
 34 Cu    0.00168    0.00426   -0.00315
 35 Cu    0.00015    0.00096    0.00041
 36 Cu   -0.00485    0.00695   -0.00896
 37 Cu   -0.00457    0.00689    0.00547
 38 Cu   -0.00398    0.00505    0.03878
 39 Cu   -0.00269    0.00420    0.05163
 40 Cu   -0.00043   -0.01089   -0.09015
 41 Cu    0.01880   -0.01830   -0.07862
 42 Cu    0.01696   -0.00323   -0.04917
 43 Cu    0.00051    0.00181   -0.00277
 44 Cu   -0.00206    0.00235   -0.00089
 45 Cu   -0.00258    0.00697   -0.00269
 46 Cu   -0.00281    0.00528   -0.00051
 47 Cu   -0.00458    0.00689   -0.00200
 48 H    -0.00399    0.08022   -0.00132
 49 H    -0.12203   -0.02825   -0.04253
 50 H    -0.01445    0.01548    0.00719
 51 H    -0.00340    0.01075    0.00096
 52 H     0.00331    0.00862    0.00590
 53 H     0.00692    0.00398   -0.00267
 54 H     0.00823    0.00854    0.00134
 55 H     0.01321    0.00202   -0.00234
 56 H     0.01901   -0.01351    0.01024
 57 H     0.00804    0.01616    0.00289
 58 H    -0.00023    0.00355    0.00556
 59 H     0.00201    0.00316    0.00030
 60 H     0.00995    0.00602    0.00126
 61 H     0.00637    0.00111    0.00239
 62 H    -0.00445   -0.00051    0.00315
 63 H    -0.00439    0.01067   -0.00479
 64 H     0.00206    0.00107    0.00526
 65 H     0.00353    0.00140    0.00278
 66 O     0.08998   -0.03687   -0.00321
 67 O     0.00888    0.01172   -0.00583
 68 O     0.00589    0.02701    0.00755
 69 O    -0.00493    0.03025   -0.00960
 70 O    -0.00032    0.01412   -0.00369
 71 O     0.00124    0.01251    0.00181
 72 O     0.00502    0.00676   -0.00872
 73 O     0.00054    0.00481    0.00170

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Ou    Cu    Cu|  
 |   H|    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     1.159515    1.471366   14.204598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457201    3.681882   14.176607    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760127    1.472061   14.202561    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025921    3.686205   14.182071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314386    4.422747   16.329724    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037587    2.189292   16.343070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729093    4.426208   16.252935    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471289    2.184167   16.278477    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742315    5.920064   14.189419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028112    8.139272   14.185161    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306866    5.897058   14.207201    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593169    8.143123   14.178045    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605064    6.636081   16.265627    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315414    8.835327   16.286626    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028640    6.637455   16.298324    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313691    1.457153   14.193978    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595385    3.686636   14.182780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195368    4.428489   16.240237    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621899    2.181381   16.341130    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170220    5.918873   14.178780    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456333    8.138436   14.175138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748268    8.866691   16.259189    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459317    6.650350   16.287528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174007    8.859933   16.256470    ( 0.0000,  0.0000,  0.0000)
  48 H      0.431040    1.865845   19.803804    ( 0.0000,  0.0000,  0.0000)
  49 H      6.352303    2.950800   17.225848    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720059    2.576828   20.045496    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997936    4.678859   19.665925    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171779    4.560463   18.592804    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754969    3.972209   19.693595    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357626    4.891654   18.540573    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750396    1.526826   20.264307    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656292    3.103779   20.299029    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371931    6.159132   19.672860    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357476    7.060919   18.574142    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105617    6.827824   20.133056    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022756    8.991697   19.649555    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202736    8.938593   18.578418    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816587    8.446035   19.709127    ( 0.0000,  0.0000,  0.0000)
  63 H      1.325504    9.386488   18.563345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658518    5.909512   20.083515    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615193    7.632594   20.095057    ( 0.0000,  0.0000,  0.0000)
  66 O      7.642493    2.708402   19.620763    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018492    4.629033   19.582083    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374688    0.372953   19.561981    ( 0.0000,  0.0000,  0.0000)
  69 O      5.182007    2.335906   20.655138    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501180    7.009797   19.570786    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040844    8.904498   19.570148    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324586    4.852087   19.544693    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111801    6.777568   20.475857    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:16:25  -4.17   +inf  -270.416215    3             
iter:   2  12:17:29  -5.55  -3.70  -270.415773    3             
iter:   3  12:18:32  -6.05  -3.80  -270.415787    2             
iter:   4  12:19:35  -5.71  -3.76  -270.415506    3             
iter:   5  12:20:39  -6.06  -3.90  -270.415390    3             
iter:   6  12:21:42  -6.51  -4.22  -270.415382    2             
iter:   7  12:22:46  -6.34  -4.36  -270.415374    2             
iter:   8  12:23:49  -7.10  -4.48  -270.415372    2             
iter:   9  12:24:52  -7.13  -4.67  -270.415350    2             
iter:  10  12:25:56  -7.80  -4.80  -270.415358    2             

Converged after 10 iterations.

Dipole moment: (38.561991, -4.696674, 0.077347) |e|*Ang

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

Kinetic:       -608.367941
Potential:     +455.360074
External:        +0.000000
XC:            -128.119196
Entropy (-ST):   -0.517254
Local:          +10.970332
--------------------------
Free energy:   -270.673985
Extrapolated:  -270.415358

Fermi level: -2.26127

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52237    0.23289
  0   296     -2.48487    0.22586
  0   297     -2.34815    0.17613
  0   298     -2.02837    0.02219

  1   295     -2.59378    0.24132
  1   296     -2.53963    0.23545
  1   297     -2.43045    0.21112
  1   298     -2.36975    0.18685



Forces in eV/Ang:
  0 Cu    0.00224   -0.00074    0.03772
  1 Cu   -0.00561   -0.00074    0.04695
  2 Cu   -0.00221   -0.00427    0.03891
  3 Cu    0.00294   -0.00006    0.02835
  4 Cu    0.00031   -0.02747   -0.09228
  5 Cu    0.00720    0.01907    0.04854
  6 Cu    0.00814   -0.03018   -0.04833
  7 Cu   -0.00134   -0.00949   -0.06723
  8 Cu   -0.00463    0.00252   -0.00138
  9 Cu    0.00000    0.00134   -0.00455
 10 Cu    0.00039    0.00256   -0.00041
 11 Cu   -0.00165    0.00290   -0.00947
 12 Cu   -0.00587    0.01319   -0.01216
 13 Cu   -0.00200    0.00977    0.00293
 14 Cu   -0.00752    0.00353   -0.00264
 15 Cu   -0.00857    0.00691    0.00084
 16 Cu    0.00071    0.00293    0.04806
 17 Cu    0.00983   -0.00039    0.03863
 18 Cu    0.00520    0.00102    0.03649
 19 Cu   -0.00606   -0.00089    0.03988
 20 Cu    0.00057   -0.05165   -0.02778
 21 Cu    0.01111    0.00629   -0.07190
 22 Cu   -0.01358    0.00234   -0.07430
 23 Cu    0.00243    0.00207   -0.00394
 24 Cu    0.00205    0.00332   -0.00320
 25 Cu    0.00366    0.00203   -0.00456
 26 Cu    0.00111    0.00106   -0.00462
 27 Cu   -0.00118    0.00166    0.00021
 28 Cu   -0.00012    0.00633   -0.00069
 29 Cu    0.00145    0.00635   -0.00121
 30 Cu    0.00147    0.00019    0.04782
 31 Cu    0.00376   -0.00014    0.04670
 32 Cu    0.01959    0.00375   -0.07681
 33 Cu    0.00879   -0.02859   -0.08500
 34 Cu   -0.00038    0.00315   -0.00476
 35 Cu   -0.00071    0.00202   -0.00142
 36 Cu   -0.00451    0.00453   -0.00163
 37 Cu   -0.00141    0.00644    0.01100
 38 Cu   -0.00411    0.00505    0.04009
 39 Cu   -0.00285    0.00438    0.05297
 40 Cu   -0.00126   -0.01072   -0.08962
 41 Cu    0.01834   -0.01773   -0.07778
 42 Cu    0.01628   -0.00245   -0.04842
 43 Cu    0.00054    0.00241   -0.00471
 44 Cu   -0.00112    0.00160   -0.00161
 45 Cu   -0.00108    0.00868    0.00125
 46 Cu   -0.00242    0.00524    0.00243
 47 Cu   -0.00395    0.00668    0.00511
 48 H     0.06812   -0.04556    0.02722
 49 H    -0.12290   -0.02824   -0.04451
 50 H     0.05069    0.02233   -0.02680
 51 H     0.00815    0.00869    0.00049
 52 H     0.00719    0.00695   -0.00784
 53 H     0.00023   -0.00273   -0.00453
 54 H     0.00837    0.00674   -0.00504
 55 H     0.01766    0.00854   -0.00019
 56 H    -0.01307    0.02996   -0.01087
 57 H     0.00765    0.01778    0.00252
 58 H    -0.00058    0.00433   -0.00859
 59 H    -0.00088    0.00612    0.00203
 60 H    -0.00039    0.00578    0.00030
 61 H     0.00644    0.00091    0.00089
 62 H     0.01403    0.02431   -0.00277
 63 H    -0.00295    0.01051   -0.00369
 64 H    -0.00108    0.00061    0.00453
 65 H     0.00391    0.00143    0.00251
 66 O    -0.09161    0.10410    0.00659
 67 O    -0.01236    0.01537    0.01069
 68 O    -0.01311   -0.01998    0.00830
 69 O     0.03854   -0.03148    0.01169
 70 O     0.00516    0.01300    0.01148
 71 O     0.01291    0.01043    0.00462
 72 O     0.00878    0.00030   -0.00150
 73 O     0.00555    0.00025    0.00293

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158317    1.472159   14.204589    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456339    3.682532   14.176458    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759178    1.472650   14.202172    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025373    3.686906   14.181800    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313085    4.422856   16.329918    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036577    2.190684   16.342632    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727751    4.427120   16.252762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469397    2.185274   16.278007    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741861    5.920773   14.189142    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027517    8.139991   14.185030    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306551    5.897610   14.207190    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592499    8.143736   14.177832    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603844    6.637007   16.265714    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314120    8.836555   16.286376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027821    6.638230   16.298400    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313024    1.457948   14.193620    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594744    3.687352   14.182703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193887    4.429524   16.240116    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620376    2.182366   16.340756    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169537    5.919478   14.178735    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455459    8.139071   14.174993    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746753    8.867743   16.259247    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457991    6.651189   16.287644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172416    8.861243   16.256382    ( 0.0000,  0.0000,  0.0000)
  48 H      0.437518    1.873390   19.800655    ( 0.0000,  0.0000,  0.0000)
  49 H      6.352019    2.951453   17.227289    ( 0.0000,  0.0000,  0.0000)
  50 H      6.725966    2.584417   20.044556    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000120    4.683766   19.665182    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173765    4.563832   18.591877    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758621    3.979255   19.692641    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360568    4.900698   18.539861    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754048    1.529241   20.263554    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658387    3.106667   20.298293    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372959    6.165803   19.672866    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355929    7.066285   18.574477    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106116    6.830627   20.133296    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023660    8.996213   19.650050    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202946    8.940511   18.578338    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816311    8.454184   19.709901    ( 0.0000,  0.0000,  0.0000)
  63 H      1.326619    9.389692   18.561392    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659785    5.910859   20.083482    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615404    7.633918   20.095637    ( 0.0000,  0.0000,  0.0000)
  66 O      7.642903    2.721563   19.620865    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019879    4.631962   19.581913    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374535    0.378250   19.561131    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186137    2.336767   20.655074    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500428    7.015192   19.571654    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041872    8.907473   19.570312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327610    4.859611   19.543967    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112415    6.779287   20.476248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:42  -3.96   +inf  -270.427159    3             
iter:   2  12:29:45  -4.41  -3.14  -270.423966    3             
iter:   3  12:30:49  -5.25  -3.25  -270.417113    3             
iter:   4  12:31:52  -5.57  -3.68  -270.416604    3             
iter:   5  12:32:56  -5.48  -3.81  -270.416777    3             
iter:   6  12:33:59  -6.20  -3.81  -270.416524    2             
iter:   7  12:35:02  -5.77  -4.04  -270.416265    3             
iter:   8  12:36:06  -6.85  -4.24  -270.416251    2             
iter:   9  12:37:09  -6.29  -4.21  -270.416285    2             
iter:  10  12:38:12  -7.09  -4.60  -270.416253    2             
iter:  11  12:39:16  -6.99  -4.59  -270.416305    2             
iter:  12  12:40:19  -7.82  -4.72  -270.416280    2             

Converged after 12 iterations.

Dipole moment: (38.670593, -4.990774, 0.073958) |e|*Ang

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

Kinetic:       -608.613973
Potential:     +455.561090
External:        +0.000000
XC:            -128.062510
Entropy (-ST):   -0.517244
Local:          +10.957736
--------------------------
Free energy:   -270.674902
Extrapolated:  -270.416280

Fermi level: -2.26444

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52546    0.23288
  0   296     -2.48812    0.22588
  0   297     -2.35128    0.17611
  0   298     -2.03158    0.02220

  1   295     -2.59679    0.24131
  1   296     -2.54281    0.23545
  1   297     -2.43362    0.21112
  1   298     -2.37260    0.18670



Forces in eV/Ang:
  0 Cu    0.00215   -0.00047    0.03637
  1 Cu   -0.00726   -0.00160    0.04531
  2 Cu   -0.00054   -0.00395    0.03722
  3 Cu    0.00453   -0.00089    0.02665
  4 Cu   -0.00048   -0.02801   -0.09326
  5 Cu    0.00802    0.01940    0.04795
  6 Cu    0.00592   -0.03095   -0.04952
  7 Cu   -0.00390   -0.00920   -0.06858
  8 Cu   -0.00142    0.00091   -0.00215
  9 Cu    0.00242    0.00061   -0.00359
 10 Cu    0.00090    0.00235    0.00178
 11 Cu   -0.00466    0.00156   -0.00846
 12 Cu   -0.00684    0.01609   -0.01260
 13 Cu   -0.00308    0.00734    0.00314
 14 Cu   -0.00714    0.00532   -0.00390
 15 Cu   -0.00468    0.00434   -0.00210
 16 Cu   -0.00093    0.00256    0.04569
 17 Cu    0.00995    0.00056    0.03628
 18 Cu    0.00513    0.00065    0.03467
 19 Cu   -0.00785   -0.00012    0.03793
 20 Cu   -0.00200   -0.05010   -0.02838
 21 Cu    0.00866    0.00710   -0.07302
 22 Cu   -0.01363    0.00294   -0.07536
 23 Cu    0.00104    0.00278   -0.00190
 24 Cu   -0.00070    0.00412   -0.00178
 25 Cu    0.00054    0.00257   -0.00309
 26 Cu    0.00130    0.00244   -0.00299
 27 Cu    0.00000    0.00340    0.00109
 28 Cu   -0.00104    0.00468   -0.00183
 29 Cu   -0.00179    0.00744   -0.00189
 30 Cu   -0.00007    0.00054    0.04616
 31 Cu    0.00383   -0.00099    0.04446
 32 Cu    0.01919    0.00409   -0.07784
 33 Cu    0.01014   -0.02944   -0.08572
 34 Cu   -0.00258    0.00171   -0.00358
 35 Cu   -0.00059    0.00034   -0.00040
 36 Cu   -0.00277    0.00575   -0.00354
 37 Cu   -0.00128    0.00559    0.00866
 38 Cu   -0.00235    0.00471    0.03776
 39 Cu   -0.00114    0.00523    0.05125
 40 Cu    0.00038   -0.00912   -0.09052
 41 Cu    0.01747   -0.01570   -0.07859
 42 Cu    0.01757   -0.00169   -0.04902
 43 Cu    0.00349    0.00361   -0.00349
 44 Cu    0.00093    0.00247    0.00005
 45 Cu   -0.00068    0.00803   -0.00126
 46 Cu   -0.00100    0.00711    0.00215
 47 Cu   -0.00148    0.00386    0.00320
 48 H    -0.07563    0.17764   -0.02360
 49 H    -0.12502   -0.02898   -0.04838
 50 H    -0.08437    0.00726    0.03732
 51 H    -0.02083    0.00760    0.00337
 52 H     0.00238    0.00750    0.02242
 53 H    -0.01655    0.00076   -0.00272
 54 H     0.00660    0.00145   -0.00000
 55 H     0.00490   -0.01768   -0.00935
 56 H     0.04870   -0.05931    0.03343
 57 H     0.00762    0.01183    0.00432
 58 H     0.00513    0.00186    0.01554
 59 H     0.00324    0.00621    0.00279
 60 H     0.01941    0.00205    0.00014
 61 H     0.00690    0.00098    0.00500
 62 H    -0.02739   -0.03630    0.00756
 63 H    -0.00268    0.00565    0.02201
 64 H    -0.00309    0.00073    0.00493
 65 H     0.00635   -0.00151    0.00487
 66 O     0.23359   -0.14765   -0.00465
 67 O     0.02800    0.01836   -0.02503
 68 O     0.01840    0.06550   -0.02501
 69 O    -0.03432    0.09655   -0.02729
 70 O     0.00405    0.01937   -0.02219
 71 O    -0.01157    0.01132   -0.00363
 72 O     0.01140   -0.00500   -0.00332
 73 O    -0.00256   -0.00036    0.00176

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158320    1.472137   14.204535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456345    3.682523   14.176434    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759185    1.472650   14.202190    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025337    3.686893   14.181783    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313090    4.422838   16.329959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036639    2.190720   16.342719    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727709    4.427108   16.252755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469420    2.185269   16.277991    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741859    5.920772   14.189127    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027489    8.139993   14.185024    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306546    5.897588   14.207198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592487    8.143738   14.177805    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603820    6.637005   16.265744    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314078    8.836562   16.286369    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027808    6.638210   16.298401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312972    1.457943   14.193584    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594726    3.687345   14.182668    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193853    4.429523   16.240102    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620426    2.182325   16.340688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169556    5.919495   14.178717    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455469    8.139070   14.174995    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746737    8.867775   16.259262    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457966    6.651202   16.287678    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172398    8.861223   16.256389    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436428    1.875182   19.799969    ( 0.0000,  0.0000,  0.0000)
  49 H      6.352217    2.951451   17.227366    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724826    2.584366   20.044939    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999923    4.683719   19.665191    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173853    4.563815   18.592112    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758356    3.979231   19.692543    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360669    4.900663   18.539842    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754025    1.529005   20.263496    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658871    3.105997   20.298674    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373038    6.165936   19.672915    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356006    7.066324   18.574648    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106136    6.830689   20.133308    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023864    8.996288   19.650094    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202985    8.940543   18.578398    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815997    8.453837   19.709950    ( 0.0000,  0.0000,  0.0000)
  63 H      1.326760    9.389558   18.561506    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659750    5.910844   20.083520    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615447    7.633881   20.095674    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645154    2.719955   19.620785    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020206    4.632087   19.581631    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374695    0.378989   19.560765    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185696    2.337761   20.654826    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500482    7.015407   19.571422    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041736    8.907594   19.570280    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327709    4.859479   19.543908    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112373    6.779268   20.476243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:00  -5.18   +inf  -270.418319    3             
iter:   2  12:43:03  -5.59  -3.72  -270.417660    2             
iter:   3  12:44:07  -6.30  -3.78  -270.417318    2             
iter:   4  12:45:10  -5.63  -4.20  -270.417284    3             
iter:   5  12:46:14  -6.42  -4.22  -270.417102    2             
iter:   6  12:47:17  -6.45  -4.44  -270.417095    2             
iter:   7  12:48:20  -6.92  -4.62  -270.417110    2             
iter:   8  12:49:24  -7.75  -4.74  -270.417107    2             

Converged after 8 iterations.

Dipole moment: (38.533765, -4.984520, 0.074851) |e|*Ang

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

Kinetic:       -608.427876
Potential:     +455.413969
External:        +0.000000
XC:            -128.105266
Entropy (-ST):   -0.517237
Local:          +10.960683
--------------------------
Free energy:   -270.675725
Extrapolated:  -270.417107

Fermi level: -2.26259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52363    0.23288
  0   296     -2.48620    0.22586
  0   297     -2.34941    0.17609
  0   298     -2.02976    0.02220

  1   295     -2.59494    0.24131
  1   296     -2.54098    0.23545
  1   297     -2.43193    0.21117
  1   298     -2.37080    0.18672



Forces in eV/Ang:
  0 Cu    0.00207   -0.00021    0.04037
  1 Cu   -0.00582   -0.00113    0.04948
  2 Cu   -0.00203   -0.00381    0.04146
  3 Cu    0.00296   -0.00050    0.03086
  4 Cu   -0.00049   -0.02737   -0.09262
  5 Cu    0.00684    0.01946    0.04837
  6 Cu    0.00710   -0.02997   -0.04966
  7 Cu   -0.00274   -0.00926   -0.06788
  8 Cu   -0.00100    0.00067   -0.00256
  9 Cu    0.00243    0.00091   -0.00445
 10 Cu    0.00099    0.00211    0.00190
 11 Cu   -0.00411    0.00222   -0.00892
 12 Cu   -0.00697    0.01629   -0.00985
 13 Cu   -0.00504    0.00589    0.00722
 14 Cu   -0.00697    0.00343   -0.00135
 15 Cu   -0.00387    0.00387    0.00377
 16 Cu    0.00069    0.00246    0.05052
 17 Cu    0.01000    0.00008    0.04122
 18 Cu    0.00508    0.00053    0.03918
 19 Cu   -0.00625   -0.00042    0.04257
 20 Cu   -0.00059   -0.05106   -0.02763
 21 Cu    0.01040    0.00716   -0.07195
 22 Cu   -0.01393    0.00311   -0.07508
 23 Cu    0.00177    0.00292   -0.00278
 24 Cu   -0.00003    0.00324   -0.00194
 25 Cu    0.00076    0.00313   -0.00496
 26 Cu    0.00066    0.00112   -0.00397
 27 Cu   -0.00079    0.00406    0.00264
 28 Cu   -0.00135    0.00524    0.00298
 29 Cu   -0.00109    0.00889    0.00026
 30 Cu    0.00151    0.00063    0.05040
 31 Cu    0.00396   -0.00061    0.04888
 32 Cu    0.01913    0.00389   -0.07834
 33 Cu    0.00893   -0.02866   -0.08615
 34 Cu   -0.00284    0.00145   -0.00373
 35 Cu   -0.00100    0.00140   -0.00222
 36 Cu   -0.00235    0.00443   -0.00015
 37 Cu   -0.00024    0.00441    0.01175
 38 Cu   -0.00391    0.00450    0.04252
 39 Cu   -0.00278    0.00486    0.05572
 40 Cu   -0.00131   -0.00991   -0.08996
 41 Cu    0.01768   -0.01634   -0.07718
 42 Cu    0.01617   -0.00186   -0.04832
 43 Cu    0.00235    0.00373   -0.00552
 44 Cu    0.00097    0.00236   -0.00010
 45 Cu   -0.00029    0.00924    0.00285
 46 Cu   -0.00074    0.00807    0.00477
 47 Cu   -0.00114    0.00517    0.00786
 48 H     0.01379    0.02909    0.00988
 49 H    -0.12554   -0.02907   -0.04894
 50 H     0.00087    0.01555   -0.00364
 51 H    -0.00457    0.00710    0.00070
 52 H     0.00500    0.00682    0.00290
 53 H    -0.01323   -0.00508   -0.00343
 54 H     0.00650   -0.00013   -0.00223
 55 H     0.01592    0.00466   -0.00029
 56 H     0.00639    0.00045    0.00441
 57 H     0.00731    0.01351    0.00320
 58 H     0.00371    0.00242    0.00002
 59 H     0.00069    0.00610    0.00298
 60 H     0.00569    0.00312   -0.00082
 61 H     0.00656    0.00129    0.00146
 62 H    -0.00178   -0.00135   -0.00055
 63 H    -0.00339    0.00751    0.00341
 64 H    -0.00500   -0.00213    0.00204
 65 H     0.00617   -0.00189    0.00446
 66 O     0.04224    0.01112    0.00928
 67 O     0.00446    0.03109   -0.00185
 68 O    -0.00531    0.00944    0.00626
 69 O     0.01652    0.00823   -0.01255
 70 O     0.01212    0.01908   -0.00148
 71 O     0.00429    0.01920    0.00219
 72 O     0.00714   -0.00019    0.00298
 73 O     0.00197    0.00466    0.00409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158334    1.472083   14.204404    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456358    3.682506   14.176366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759203    1.472645   14.202232    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025262    3.686874   14.181737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313101    4.422794   16.330098    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036754    2.190780   16.342981    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727618    4.427050   16.252776    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469486    2.185251   16.278044    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741866    5.920769   14.189080    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027435    8.139985   14.185006    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306538    5.897545   14.207191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592448    8.143724   14.177729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603752    6.637010   16.265835    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313979    8.836586   16.286422    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027789    6.638185   16.298437    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312850    1.457927   14.193498    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594677    3.687343   14.182563    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193781    4.429503   16.240119    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620555    2.182213   16.340578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169580    5.919534   14.178647    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455492    8.139064   14.174999    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746708    8.867863   16.259358    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457911    6.651247   16.287795    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172363    8.861196   16.256471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435259    1.877073   19.798895    ( 0.0000,  0.0000,  0.0000)
  49 H      6.352685    2.951449   17.227543    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723481    2.584370   20.045205    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999715    4.683601   19.665171    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174093    4.563760   18.592358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757797    3.979090   19.692308    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360898    4.900562   18.539766    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754133    1.528797   20.263502    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659345    3.105355   20.299114    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373213    6.166263   19.673008    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356160    7.066421   18.574806    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106144    6.830829   20.133339    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024127    8.996476   19.650178    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203068    8.940623   18.578481    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815658    8.453562   19.709942    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327072    9.389276   18.561487    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659641    5.910767   20.083565    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615543    7.633790   20.095752    ( 0.0000,  0.0000,  0.0000)
  66 O      7.647454    2.718633   19.620805    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020600    4.632559   19.581336    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374708    0.379848   19.560396    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185440    2.338711   20.654479    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500723    7.015895   19.571199    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041657    8.907988   19.570296    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327871    4.859248   19.543868    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112343    6.779297   20.476266    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:29  -5.03   +inf  -270.417970    3             
iter:   2  12:52:32  -5.36  -3.60  -270.417670    3             
iter:   3  12:53:36  -6.07  -3.72  -270.416654    2             
iter:   4  12:54:39  -5.73  -4.12  -270.416572    3             
iter:   5  12:55:43  -6.28  -4.23  -270.416458    2             
iter:   6  12:56:46  -6.48  -4.49  -270.416395    2             
iter:   7  12:57:49  -6.58  -4.55  -270.416439    2             
iter:   8  12:58:52  -7.64  -4.70  -270.416443    2             

Converged after 8 iterations.

Dipole moment: (38.393878, -5.005747, 0.078515) |e|*Ang

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

Kinetic:       -608.376053
Potential:     +455.386286
External:        +0.000000
XC:            -128.128048
Entropy (-ST):   -0.517238
Local:          +10.959991
--------------------------
Free energy:   -270.675062
Extrapolated:  -270.416443

Fermi level: -2.26111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52221    0.23289
  0   296     -2.48477    0.22587
  0   297     -2.34799    0.17612
  0   298     -2.02831    0.02221

  1   295     -2.59346    0.24131
  1   296     -2.53953    0.23545
  1   297     -2.43029    0.21112
  1   298     -2.36920    0.18667



Forces in eV/Ang:
  0 Cu    0.00241   -0.00125    0.03508
  1 Cu   -0.00746   -0.00120    0.04399
  2 Cu   -0.00022   -0.00459    0.03594
  3 Cu    0.00501   -0.00037    0.02518
  4 Cu   -0.00020   -0.02773   -0.09293
  5 Cu    0.00852    0.01900    0.04887
  6 Cu    0.00552   -0.03067   -0.04898
  7 Cu   -0.00414   -0.00960   -0.06792
  8 Cu   -0.00214    0.00116   -0.00098
  9 Cu    0.00135    0.00148   -0.00314
 10 Cu    0.00099    0.00243    0.00072
 11 Cu   -0.00353    0.00222   -0.00785
 12 Cu   -0.00607    0.01566   -0.01447
 13 Cu   -0.00237    0.00770    0.00115
 14 Cu   -0.00732    0.00534   -0.00796
 15 Cu   -0.00591    0.00540   -0.00415
 16 Cu   -0.00146    0.00323    0.04407
 17 Cu    0.00974    0.00008    0.03470
 18 Cu    0.00533    0.00136    0.03296
 19 Cu   -0.00822   -0.00063    0.03648
 20 Cu   -0.00252   -0.05042   -0.02767
 21 Cu    0.00842    0.00738   -0.07283
 22 Cu   -0.01376    0.00323   -0.07486
 23 Cu    0.00068    0.00290   -0.00154
 24 Cu   -0.00016    0.00335   -0.00250
 25 Cu    0.00055    0.00270   -0.00301
 26 Cu    0.00140    0.00240   -0.00220
 27 Cu    0.00051    0.00279   -0.00266
 28 Cu    0.00046    0.00452   -0.00384
 29 Cu   -0.00158    0.00741   -0.00490
 30 Cu   -0.00064   -0.00007    0.04492
 31 Cu    0.00355   -0.00049    0.04317
 32 Cu    0.01878    0.00385   -0.07682
 33 Cu    0.01011   -0.02904   -0.08506
 34 Cu   -0.00117    0.00189   -0.00316
 35 Cu   -0.00033    0.00047    0.00048
 36 Cu   -0.00277    0.00564   -0.00598
 37 Cu   -0.00166    0.00667    0.00547
 38 Cu   -0.00201    0.00545    0.03613
 39 Cu   -0.00057    0.00472    0.04971
 40 Cu    0.00070   -0.00941   -0.08983
 41 Cu    0.01753   -0.01613   -0.07816
 42 Cu    0.01796   -0.00130   -0.04874
 43 Cu    0.00330    0.00325   -0.00269
 44 Cu    0.00046    0.00172   -0.00020
 45 Cu   -0.00067    0.00710   -0.00391
 46 Cu   -0.00127    0.00612   -0.00067
 47 Cu   -0.00204    0.00406   -0.00029
 48 H     0.10709   -0.12366    0.04476
 49 H    -0.12538   -0.02857   -0.04932
 50 H     0.09070    0.02395   -0.04499
 51 H     0.01289    0.00705   -0.00179
 52 H     0.00818    0.00670   -0.01597
 53 H    -0.00483   -0.00693   -0.00476
 54 H     0.00655   -0.00008   -0.00120
 55 H     0.02503    0.02430    0.00701
 56 H    -0.03491    0.05901   -0.02378
 57 H     0.00663    0.01689    0.00186
 58 H     0.00216    0.00355   -0.01462
 59 H    -0.00186    0.00610    0.00351
 60 H    -0.00893    0.00578   -0.00106
 61 H     0.00607    0.00193   -0.00084
 62 H     0.02259    0.03437   -0.00748
 63 H    -0.00377    0.01061   -0.01187
 64 H    -0.00541   -0.00320   -0.00024
 65 H     0.00516   -0.00072    0.00428
 66 O    -0.15596    0.16302    0.02062
 67 O    -0.01757    0.03374    0.02231
 68 O    -0.02204   -0.04149    0.03167
 69 O     0.05902   -0.07115    0.00443
 70 O     0.01651    0.01164    0.01677
 71 O     0.01928    0.01887    0.00775
 72 O     0.00169    0.00156    0.00401
 73 O     0.00638    0.00534    0.00496

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158333    1.472078   14.204393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456357    3.682506   14.176361    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759205    1.472645   14.202234    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025256    3.686872   14.181735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313105    4.422787   16.330105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036773    2.190790   16.342998    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727608    4.427047   16.252764    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469489    2.185252   16.278035    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.920769   14.189077    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027430    8.139983   14.185003    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306537    5.897539   14.207193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592446    8.143724   14.177724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603747    6.637007   16.265832    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313972    8.836587   16.286415    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027787    6.638179   16.298430    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312841    1.457926   14.193491    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594673    3.687342   14.182557    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193773    4.429502   16.240109    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620567    2.182205   16.340552    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169584    5.919537   14.178645    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455493    8.139062   14.174998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746704    8.867868   16.259354    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457904    6.651247   16.287796    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172357    8.861191   16.256463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435473    1.876714   19.798904    ( 0.0000,  0.0000,  0.0000)
  49 H      6.352745    2.951451   17.227564    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723663    2.584401   20.045080    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999757    4.683586   19.665160    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174131    4.563752   18.592313    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757762    3.979064   19.692277    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360923    4.900550   18.539758    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754181    1.528851   20.263533    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659240    3.105505   20.299056    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373230    6.166310   19.673013    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356171    7.066436   18.574767    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106136    6.830844   20.133344    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024103    8.996504   19.650186    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203075    8.940634   18.578480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815713    8.453665   19.709914    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327105    9.389255   18.561423    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659626    5.910752   20.083560    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615550    7.633783   20.095760    ( 0.0000,  0.0000,  0.0000)
  66 O      7.646972    2.719062   19.620851    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020559    4.632629   19.581394    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374640    0.379747   19.560456    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185579    2.338507   20.654503    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500770    7.015928   19.571245    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041704    8.908038   19.570319    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327869    4.859233   19.543873    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112356    6.779307   20.476273    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:00:58  -5.02   +inf  -270.418294    2             
iter:   2  13:02:02  -5.59  -3.81  -270.417244    2             
iter:   3  13:03:06  -6.23  -3.90  -270.416851    2             
iter:   4  13:04:09  -5.81  -4.41  -270.416680    2             
iter:   5  13:05:13  -6.95  -4.88  -270.416679    2             
iter:   6  13:06:16  -7.44  -5.03  -270.416704    2             

Converged after 6 iterations.

Dipole moment: (38.423238, -5.013248, 0.076939) |e|*Ang

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

Kinetic:       -608.438270
Potential:     +455.444499
External:        +0.000000
XC:            -128.114324
Entropy (-ST):   -0.517228
Local:          +10.950004
--------------------------
Free energy:   -270.675318
Extrapolated:  -270.416704

Fermi level: -2.26171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52273    0.23288
  0   296     -2.48532    0.22586
  0   297     -2.34856    0.17611
  0   298     -2.02892    0.02221

  1   295     -2.59410    0.24131
  1   296     -2.54015    0.23546
  1   297     -2.43101    0.21116
  1   298     -2.36983    0.18668



Forces in eV/Ang:
  0 Cu    0.00229   -0.00078    0.03696
  1 Cu   -0.00639   -0.00095    0.04574
  2 Cu   -0.00140   -0.00428    0.03771
  3 Cu    0.00377   -0.00022    0.02680
  4 Cu   -0.00024   -0.02761   -0.09219
  5 Cu    0.00758    0.01922    0.04920
  6 Cu    0.00642   -0.03036   -0.04880
  7 Cu   -0.00320   -0.00944   -0.06714
  8 Cu   -0.00199    0.00080   -0.00067
  9 Cu    0.00160    0.00135   -0.00235
 10 Cu    0.00119    0.00205    0.00239
 11 Cu   -0.00327    0.00220   -0.00672
 12 Cu   -0.00679    0.01709   -0.01133
 13 Cu   -0.00384    0.00665    0.00552
 14 Cu   -0.00628    0.00534   -0.00190
 15 Cu   -0.00552    0.00475    0.00368
 16 Cu   -0.00016    0.00291    0.04614
 17 Cu    0.00986   -0.00015    0.03691
 18 Cu    0.00524    0.00102    0.03503
 19 Cu   -0.00698   -0.00073    0.03855
 20 Cu   -0.00148   -0.05067   -0.02719
 21 Cu    0.00962    0.00724   -0.07198
 22 Cu   -0.01390    0.00315   -0.07472
 23 Cu    0.00123    0.00292   -0.00023
 24 Cu    0.00019    0.00327   -0.00046
 25 Cu    0.00065    0.00309   -0.00241
 26 Cu    0.00082    0.00190   -0.00122
 27 Cu   -0.00022    0.00352    0.00179
 28 Cu   -0.00015    0.00451    0.00137
 29 Cu   -0.00160    0.00792   -0.00016
 30 Cu    0.00066    0.00025    0.04673
 31 Cu    0.00372   -0.00035    0.04493
 32 Cu    0.01876    0.00389   -0.07691
 33 Cu    0.00925   -0.02881   -0.08523
 34 Cu   -0.00160    0.00165   -0.00195
 35 Cu   -0.00088    0.00074    0.00062
 36 Cu   -0.00286    0.00544   -0.00076
 37 Cu   -0.00044    0.00526    0.01246
 38 Cu   -0.00327    0.00502    0.03821
 39 Cu   -0.00190    0.00459    0.05178
 40 Cu   -0.00044   -0.00960   -0.08930
 41 Cu    0.01763   -0.01628   -0.07704
 42 Cu    0.01692   -0.00156   -0.04823
 43 Cu    0.00263    0.00338   -0.00213
 44 Cu    0.00060    0.00200    0.00145
 45 Cu   -0.00021    0.00714    0.00148
 46 Cu   -0.00072    0.00691    0.00328
 47 Cu   -0.00194    0.00423    0.00543
 48 H     0.08827   -0.09380    0.03975
 49 H    -0.12580   -0.02895   -0.04864
 50 H     0.07613    0.02311   -0.03788
 51 H     0.00982    0.00669   -0.00057
 52 H     0.00709    0.00659   -0.01192
 53 H    -0.00320   -0.00587   -0.00410
 54 H     0.00618   -0.00036    0.00004
 55 H     0.02224    0.01956    0.00531
 56 H    -0.02670    0.04595   -0.01826
 57 H     0.00647    0.01579    0.00241
 58 H     0.00220    0.00316   -0.01128
 59 H    -0.00121    0.00597    0.00363
 60 H    -0.00664    0.00614   -0.00084
 61 H     0.00599    0.00239    0.00001
 62 H     0.01740    0.02753   -0.00480
 63 H    -0.00442    0.01164   -0.00816
 64 H    -0.00479   -0.00258    0.00045
 65 H     0.00522   -0.00022    0.00471
 66 O    -0.13985    0.14788    0.02152
 67 O    -0.01633    0.02930    0.02126
 68 O    -0.02461   -0.02682    0.02838
 69 O     0.04703   -0.06397    0.00575
 70 O     0.01367    0.01076    0.01328
 71 O     0.01678    0.01851    0.00551
 72 O     0.00249   -0.00187    0.00287
 73 O     0.00591    0.00293    0.00527

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158332    1.472067   14.204373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456354    3.682506   14.176354    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759210    1.472644   14.202242    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025245    3.686869   14.181734    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313111    4.422777   16.330127    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036805    2.190806   16.343045    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727590    4.427040   16.252757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469496    2.185253   16.278039    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741863    5.920768   14.189076    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027420    8.139980   14.185002    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306535    5.897529   14.207200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592438    8.143723   14.177718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603736    6.637004   16.265840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313958    8.836589   16.286416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027782    6.638169   16.298429    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312822    1.457923   14.193478    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594664    3.687339   14.182545    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193756    4.429500   16.240105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620595    2.182185   16.340521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169590    5.919543   14.178642    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455496    8.139058   14.175003    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746698    8.867878   16.259364    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457891    6.651250   16.287810    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172346    8.861182   16.256465    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435849    1.876080   19.798909    ( 0.0000,  0.0000,  0.0000)
  49 H      6.352855    2.951451   17.227607    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723986    2.584461   20.044848    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999832    4.683556   19.665140    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174203    4.563734   18.592235    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757696    3.979015   19.692217    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360973    4.900526   18.539745    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754269    1.528945   20.263589    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659054    3.105768   20.298955    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373263    6.166401   19.673025    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356194    7.066463   18.574700    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106121    6.830874   20.133354    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024060    8.996562   19.650202    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203089    8.940658   18.578479    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815809    8.453851   19.709865    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327169    9.389216   18.561306    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659598    5.910724   20.083553    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615565    7.633769   20.095776    ( 0.0000,  0.0000,  0.0000)
  66 O      7.646048    2.719880   19.620947    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020479    4.632758   19.581507    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374494    0.379586   19.560570    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185823    2.338117   20.654554    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500855    7.015991   19.571327    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041791    8.908138   19.570360    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327868    4.859192   19.543879    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112381    6.779320   20.476288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:10:05  -5.20   +inf  -270.419396    3             
iter:   2  13:11:08  -5.02  -3.51  -270.418991    2             
iter:   3  13:12:11  -5.93  -3.62  -270.417031    2             
iter:   4  13:13:15  -6.04  -4.39  -270.417000    3             
iter:   5  13:14:18  -6.93  -4.67  -270.417062    2             
iter:   6  13:15:21  -7.18  -4.51  -270.417030    2             
iter:   7  13:16:25  -7.12  -4.77  -270.416999    2             
iter:   8  13:17:28  -7.63  -4.98  -270.416980    2             

Converged after 8 iterations.

Dipole moment: (38.479549, -5.026779, 0.077172) |e|*Ang

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

Kinetic:       -608.287226
Potential:     +455.298463
External:        +0.000000
XC:            -128.119690
Entropy (-ST):   -0.517305
Local:          +10.950125
--------------------------
Free energy:   -270.675633
Extrapolated:  -270.416980

Fermi level: -2.26180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52291    0.23289
  0   296     -2.48546    0.22587
  0   297     -2.34871    0.17614
  0   298     -2.02881    0.02217

  1   295     -2.59419    0.24131
  1   296     -2.54023    0.23546
  1   297     -2.43100    0.21112
  1   298     -2.36984    0.18664



Forces in eV/Ang:
  0 Cu    0.00211   -0.00046    0.03698
  1 Cu   -0.00629   -0.00131    0.04618
  2 Cu   -0.00150   -0.00396    0.03811
  3 Cu    0.00350   -0.00066    0.02765
  4 Cu   -0.00060   -0.02749   -0.09456
  5 Cu    0.00730    0.01939    0.04659
  6 Cu    0.00662   -0.02996   -0.05153
  7 Cu   -0.00336   -0.00935   -0.06998
  8 Cu   -0.00105    0.00108   -0.00258
  9 Cu    0.00194    0.00145   -0.00453
 10 Cu    0.00093    0.00237    0.00119
 11 Cu   -0.00362    0.00264   -0.00829
 12 Cu   -0.00729    0.01642   -0.01327
 13 Cu   -0.00398    0.00692    0.00409
 14 Cu   -0.00607    0.00499   -0.00474
 15 Cu   -0.00423    0.00421    0.00117
 16 Cu    0.00011    0.00258    0.04707
 17 Cu    0.00995    0.00024    0.03774
 18 Cu    0.00513    0.00069    0.03574
 19 Cu   -0.00678   -0.00035    0.03907
 20 Cu   -0.00110   -0.05114   -0.02933
 21 Cu    0.00992    0.00721   -0.07377
 22 Cu   -0.01388    0.00324   -0.07657
 23 Cu    0.00147    0.00291   -0.00222
 24 Cu    0.00010    0.00267   -0.00187
 25 Cu    0.00087    0.00315   -0.00411
 26 Cu    0.00075    0.00059   -0.00334
 27 Cu   -0.00069    0.00356   -0.00150
 28 Cu   -0.00087    0.00397   -0.00083
 29 Cu   -0.00101    0.00820   -0.00313
 30 Cu    0.00092    0.00049    0.04695
 31 Cu    0.00388   -0.00074    0.04551
 32 Cu    0.01919    0.00390   -0.08028
 33 Cu    0.00938   -0.02868   -0.08798
 34 Cu   -0.00225    0.00175   -0.00338
 35 Cu   -0.00083    0.00182   -0.00149
 36 Cu   -0.00240    0.00579   -0.00403
 37 Cu   -0.00153    0.00565    0.01141
 38 Cu   -0.00339    0.00467    0.03916
 39 Cu   -0.00219    0.00497    0.05229
 40 Cu   -0.00077   -0.00974   -0.09179
 41 Cu    0.01756   -0.01634   -0.07935
 42 Cu    0.01661   -0.00179   -0.05015
 43 Cu    0.00211    0.00347   -0.00437
 44 Cu    0.00077    0.00188   -0.00032
 45 Cu    0.00001    0.00762   -0.00119
 46 Cu   -0.00074    0.00719    0.00043
 47 Cu   -0.00143    0.00405    0.00309
 48 H     0.05115   -0.03200    0.02571
 49 H    -0.12621   -0.02923   -0.04925
 50 H     0.04296    0.01997   -0.02182
 51 H     0.00379    0.00722    0.00024
 52 H     0.00592    0.00707   -0.00400
 53 H    -0.00509   -0.00436   -0.00323
 54 H     0.00609   -0.00027    0.00113
 55 H     0.01690    0.00938    0.00087
 56 H    -0.00922    0.02144   -0.00631
 57 H     0.00713    0.01431    0.00280
 58 H     0.00297    0.00293   -0.00583
 59 H    -0.00056    0.00588    0.00367
 60 H    -0.00080    0.00565   -0.00071
 61 H     0.00602    0.00248    0.00094
 62 H     0.00765    0.01391   -0.00193
 63 H    -0.00410    0.01071   -0.00083
 64 H    -0.00415   -0.00138    0.00125
 65 H     0.00532    0.00009    0.00484
 66 O    -0.05467    0.07896    0.01793
 67 O    -0.00765    0.02739    0.01233
 68 O    -0.01596   -0.00612    0.01717
 69 O     0.02935   -0.02364   -0.00138
 70 O     0.01152    0.01227    0.00747
 71 O     0.00926    0.01725    0.00469
 72 O     0.00335   -0.00178    0.00221
 73 O     0.00452    0.00164    0.00463

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158333    1.472050   14.204335    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456352    3.682505   14.176335    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759217    1.472643   14.202253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025227    3.686865   14.181728    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313117    4.422761   16.330162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036853    2.190831   16.343123    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727563    4.427028   16.252745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469512    2.185252   16.278051    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741863    5.920768   14.189068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027404    8.139971   14.184998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306533    5.897514   14.207206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592425    8.143716   14.177701    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603714    6.637001   16.265849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313931    8.836590   16.286418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027776    6.638156   16.298424    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312788    1.457919   14.193456    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594648    3.687340   14.182519    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193731    4.429499   16.240094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620636    2.182152   16.340479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169597    5.919553   14.178630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455501    8.139051   14.175007    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746690    8.867895   16.259378    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457872    6.651257   16.287828    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172330    8.861166   16.256468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436279    1.875351   19.798855    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353029    2.951449   17.227674    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724354    2.584543   20.044551    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999923    4.683508   19.665113    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174312    4.563707   18.592147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757586    3.978944   19.692126    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361051    4.900487   18.539731    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754384    1.529048   20.263659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658837    3.106073   20.298849    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373318    6.166538   19.673047    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356233    7.066505   18.574618    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106100    6.830921   20.133369    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024017    8.996654   19.650228    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203112    8.940697   18.578484    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815916    8.454086   19.709803    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327270    9.389153   18.561153    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659557    5.910685   20.083546    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615589    7.633749   20.095802    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644921    2.720903   19.621088    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020387    4.632949   19.581651    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374290    0.379431   19.560703    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186126    2.337659   20.654612    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500977    7.016097   19.571431    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041899    8.908292   19.570419    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327871    4.859121   19.543885    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112416    6.779331   20.476310    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:33  -5.48   +inf  -270.417690    3             
iter:   2  13:20:36  -6.28  -4.00  -270.417250    3             
iter:   3  13:21:39  -6.67  -4.22  -270.417189    2             
iter:   4  13:22:43  -6.47  -4.33  -270.417074    2             
iter:   5  13:23:46  -6.46  -4.56  -270.417076    2             
iter:   6  13:24:50  -7.02  -4.72  -270.417055    2             
iter:   7  13:25:53  -7.02  -4.92  -270.417062    2             
iter:   8  13:26:56  -8.23  -5.02  -270.417069    2             

Converged after 8 iterations.

Dipole moment: (38.547937, -5.046611, 0.075873) |e|*Ang

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

Kinetic:       -608.443152
Potential:     +455.427576
External:        +0.000000
XC:            -128.092094
Entropy (-ST):   -0.517257
Local:          +10.949229
--------------------------
Free energy:   -270.675698
Extrapolated:  -270.417069

Fermi level: -2.26276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52383    0.23289
  0   296     -2.48645    0.22588
  0   297     -2.34964    0.17613
  0   298     -2.02991    0.02220

  1   295     -2.59512    0.24131
  1   296     -2.54118    0.23545
  1   297     -2.43203    0.21115
  1   298     -2.37085    0.18667



Forces in eV/Ang:
  0 Cu    0.00222   -0.00078    0.03655
  1 Cu   -0.00645   -0.00096    0.04549
  2 Cu   -0.00132   -0.00425    0.03743
  3 Cu    0.00377   -0.00025    0.02665
  4 Cu   -0.00032   -0.02759   -0.09270
  5 Cu    0.00767    0.01921    0.04868
  6 Cu    0.00636   -0.03026   -0.04939
  7 Cu   -0.00336   -0.00946   -0.06771
  8 Cu   -0.00186    0.00099   -0.00152
  9 Cu    0.00157    0.00157   -0.00331
 10 Cu    0.00120    0.00219    0.00140
 11 Cu   -0.00322    0.00245   -0.00741
 12 Cu   -0.00725    0.01651   -0.01376
 13 Cu   -0.00337    0.00732    0.00316
 14 Cu   -0.00595    0.00566   -0.00437
 15 Cu   -0.00564    0.00461    0.00133
 16 Cu   -0.00018    0.00289    0.04592
 17 Cu    0.00990   -0.00014    0.03668
 18 Cu    0.00519    0.00101    0.03470
 19 Cu   -0.00704   -0.00073    0.03821
 20 Cu   -0.00152   -0.05083   -0.02754
 21 Cu    0.00958    0.00725   -0.07227
 22 Cu   -0.01384    0.00321   -0.07508
 23 Cu    0.00119    0.00304   -0.00097
 24 Cu    0.00018    0.00300   -0.00127
 25 Cu    0.00060    0.00316   -0.00319
 26 Cu    0.00081    0.00154   -0.00220
 27 Cu   -0.00032    0.00353   -0.00138
 28 Cu   -0.00001    0.00408   -0.00165
 29 Cu   -0.00166    0.00772   -0.00330
 30 Cu    0.00064    0.00026    0.04641
 31 Cu    0.00378   -0.00038    0.04469
 32 Cu    0.01881    0.00388   -0.07767
 33 Cu    0.00934   -0.02873   -0.08591
 34 Cu   -0.00154    0.00167   -0.00267
 35 Cu   -0.00080    0.00107   -0.00016
 36 Cu   -0.00245    0.00560   -0.00383
 37 Cu   -0.00115    0.00576    0.01110
 38 Cu   -0.00316    0.00502    0.03794
 39 Cu   -0.00188    0.00459    0.05144
 40 Cu   -0.00039   -0.00968   -0.08983
 41 Cu    0.01759   -0.01633   -0.07754
 42 Cu    0.01691   -0.00156   -0.04862
 43 Cu    0.00257    0.00337   -0.00290
 44 Cu    0.00067    0.00171    0.00035
 45 Cu   -0.00031    0.00682   -0.00163
 46 Cu   -0.00044    0.00665    0.00007
 47 Cu   -0.00172    0.00449    0.00316
 48 H     0.00728    0.04009    0.00940
 49 H    -0.12604   -0.02908   -0.04919
 50 H     0.00347    0.01698   -0.00289
 51 H    -0.00347    0.00791    0.00136
 52 H     0.00434    0.00781    0.00593
 53 H    -0.00738   -0.00222   -0.00224
 54 H     0.00606   -0.00029    0.00274
 55 H     0.01107   -0.00240   -0.00389
 56 H     0.01101   -0.00710    0.00758
 57 H     0.00791    0.01273    0.00344
 58 H     0.00406    0.00266    0.00136
 59 H     0.00039    0.00575    0.00379
 60 H     0.00602    0.00521   -0.00037
 61 H     0.00599    0.00261    0.00284
 62 H    -0.00383   -0.00196    0.00166
 63 H    -0.00377    0.00938    0.00796
 64 H    -0.00349   -0.00013    0.00218
 65 H     0.00552    0.00045    0.00521
 66 O     0.03410    0.00938    0.01177
 67 O     0.00169    0.02428    0.00189
 68 O    -0.00814    0.01744    0.00431
 69 O     0.00949    0.01705   -0.00696
 70 O     0.00902    0.01351   -0.00069
 71 O     0.00130    0.01625    0.00211
 72 O     0.00516   -0.00214   -0.00020
 73 O     0.00321    0.00084    0.00409

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158333    1.472049   14.204332    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456352    3.682505   14.176334    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759217    1.472642   14.202254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025226    3.686865   14.181727    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313117    4.422760   16.330164    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036857    2.190833   16.343129    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727562    4.427027   16.252744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469513    2.185252   16.278052    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741863    5.920768   14.189068    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027403    8.139971   14.184998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306533    5.897513   14.207207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592424    8.143715   14.177700    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603712    6.637001   16.265849    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313929    8.836590   16.286418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027775    6.638155   16.298423    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312785    1.457918   14.193454    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594646    3.687340   14.182517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193729    4.429499   16.240093    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620639    2.182149   16.340477    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169597    5.919554   14.178630    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455502    8.139050   14.175007    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746689    8.867896   16.259379    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457871    6.651258   16.287829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172329    8.861165   16.256468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436266    1.875371   19.798834    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353041    2.951448   17.227679    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724341    2.584546   20.044547    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999923    4.683505   19.665112    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174319    4.563706   18.592151    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757575    3.978940   19.692120    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361057    4.900484   18.539732    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754386    1.529043   20.263659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658842    3.106066   20.298856    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373323    6.166547   19.673050    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356237    7.066508   18.574619    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106099    6.830925   20.133371    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024020    8.996660   19.650231    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203113    8.940700   18.578486    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815912    8.454087   19.709802    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327278    9.389147   18.561151    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659555    5.910684   20.083546    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615591    7.633748   20.095805    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644927    2.720907   19.621094    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020390    4.632960   19.581652    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374283    0.379445   19.560700    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186128    2.337667   20.654610    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500984    7.016107   19.571431    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041899    8.908303   19.570421    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327873    4.859115   19.543884    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112417    6.779330   20.476311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:29:00  -5.89   +inf  -270.417183    2             
iter:   2  13:30:03  -6.64  -4.43  -270.417158    2             
iter:   3  13:31:07  -7.41  -4.42  -270.417089    2             

Converged after 3 iterations.

Dipole moment: (38.547640, -5.046334, 0.074565) |e|*Ang

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

Kinetic:       -608.525111
Potential:     +455.497686
External:        +0.000000
XC:            -128.085014
Entropy (-ST):   -0.517283
Local:          +10.953992
--------------------------
Free energy:   -270.675730
Extrapolated:  -270.417089

Fermi level: -2.26293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52398    0.23288
  0   296     -2.48657    0.22587
  0   297     -2.34980    0.17612
  0   298     -2.02995    0.02217

  1   295     -2.59532    0.24131
  1   296     -2.54136    0.23546
  1   297     -2.43221    0.21115
  1   298     -2.37099    0.18665



Forces in eV/Ang:
  0 Cu    0.00192   -0.00010    0.04082
  1 Cu   -0.00609   -0.00169    0.05022
  2 Cu   -0.00174   -0.00367    0.04214
  3 Cu    0.00312   -0.00115    0.03200
  4 Cu   -0.00094   -0.02741   -0.09467
  5 Cu    0.00695    0.01952    0.04591
  6 Cu    0.00688   -0.02955   -0.05214
  7 Cu   -0.00341   -0.00933   -0.07081
  8 Cu    0.00003    0.00130   -0.00248
  9 Cu    0.00213    0.00100   -0.00450
 10 Cu    0.00031    0.00261    0.00214
 11 Cu   -0.00402    0.00271   -0.00835
 12 Cu   -0.00735    0.01727   -0.00994
 13 Cu   -0.00570    0.00569    0.00729
 14 Cu   -0.00582    0.00421   -0.00058
 15 Cu   -0.00220    0.00369    0.00323
 16 Cu    0.00050    0.00231    0.05182
 17 Cu    0.01005    0.00070    0.04229
 18 Cu    0.00505    0.00037    0.04041
 19 Cu   -0.00644    0.00012    0.04345
 20 Cu   -0.00063   -0.05159   -0.02968
 21 Cu    0.01039    0.00718   -0.07356
 22 Cu   -0.01393    0.00337   -0.07656
 23 Cu    0.00168    0.00247   -0.00270
 24 Cu    0.00008    0.00256   -0.00142
 25 Cu    0.00120    0.00322   -0.00465
 26 Cu    0.00079   -0.00015   -0.00340
 27 Cu   -0.00085    0.00379    0.00339
 28 Cu   -0.00190    0.00399    0.00385
 29 Cu   -0.00066    0.00897    0.00156
 30 Cu    0.00134    0.00072    0.05081
 31 Cu    0.00406   -0.00116    0.04971
 32 Cu    0.01956    0.00380   -0.08155
 33 Cu    0.00944   -0.02854   -0.08860
 34 Cu   -0.00265    0.00187   -0.00288
 35 Cu   -0.00057    0.00241   -0.00204
 36 Cu   -0.00224    0.00615   -0.00038
 37 Cu   -0.00199    0.00549    0.01319
 38 Cu   -0.00369    0.00433    0.04393
 39 Cu   -0.00263    0.00549    0.05668
 40 Cu   -0.00118   -0.00989   -0.09212
 41 Cu    0.01749   -0.01645   -0.07955
 42 Cu    0.01619   -0.00200   -0.05009
 43 Cu    0.00146    0.00321   -0.00493
 44 Cu    0.00075    0.00248   -0.00014
 45 Cu    0.00046    0.00845    0.00388
 46 Cu   -0.00095    0.00793    0.00510
 47 Cu   -0.00062    0.00339    0.00734
 48 H     0.00783    0.03994    0.00942
 49 H    -0.12688   -0.02944   -0.04938
 50 H     0.00182    0.01605   -0.00183
 51 H    -0.00331    0.00845    0.00085
 52 H     0.00429    0.00811    0.00635
 53 H    -0.00752   -0.00158   -0.00217
 54 H     0.00586    0.00037    0.00271
 55 H     0.01038   -0.00314   -0.00489
 56 H     0.01088   -0.00614    0.00711
 57 H     0.00800    0.01252    0.00295
 58 H     0.00409    0.00269    0.00137
 59 H     0.00019    0.00569    0.00352
 60 H     0.00600    0.00466   -0.00075
 61 H     0.00597    0.00238    0.00241
 62 H    -0.00336   -0.00198    0.00104
 63 H    -0.00374    0.00889    0.00893
 64 H    -0.00341    0.00015    0.00187
 65 H     0.00546    0.00040    0.00481
 66 O     0.04778   -0.00585    0.01064
 67 O     0.00392    0.02572   -0.00327
 68 O    -0.00413    0.01562    0.00050
 69 O     0.01031    0.02555   -0.01194
 70 O     0.00910    0.01453   -0.00443
 71 O     0.00205    0.01611   -0.00040
 72 O     0.00337   -0.00128   -0.00243
 73 O     0.00231    0.00033    0.00304

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158335    1.472046   14.204325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456352    3.682505   14.176331    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759218    1.472642   14.202256    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025223    3.686864   14.181726    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313117    4.422758   16.330171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036863    2.190836   16.343143    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727558    4.427025   16.252746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469517    2.185251   16.278056    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741863    5.920767   14.189066    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027401    8.139969   14.184998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306533    5.897511   14.207207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592422    8.143713   14.177697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603709    6.637001   16.265853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313924    8.836590   16.286421    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027774    6.638153   16.298425    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312779    1.457918   14.193450    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594644    3.687341   14.182512    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193726    4.429499   16.240094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620645    2.182144   16.340473    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169597    5.919556   14.178627    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455503    8.139050   14.175008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746688    8.867900   16.259385    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457868    6.651260   16.287834    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172328    8.861163   16.256472    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436240    1.875410   19.798792    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353067    2.951447   17.227689    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724314    2.584551   20.044542    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999921    4.683500   19.665110    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174332    4.563703   18.592158    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757554    3.978934   19.692109    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361068    4.900479   18.539733    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754391    1.529033   20.263659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658851    3.106052   20.298869    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373333    6.166564   19.673054    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356245    7.066514   18.574621    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106098    6.830931   20.133373    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024028    8.996673   19.650235    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203117    8.940706   18.578490    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815904    8.454089   19.709800    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327294    9.389135   18.561147    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659550    5.910681   20.083547    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615595    7.633745   20.095809    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644951    2.720905   19.621104    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020397    4.632984   19.581649    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374270    0.379472   19.560691    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186131    2.337690   20.654603    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500997    7.016126   19.571427    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041899    8.908324   19.570423    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327875    4.859103   19.543879    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112418    6.779328   20.476312    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:09  -4.80   +inf  -270.419214    2             
iter:   2  13:36:13  -5.65  -3.80  -270.418111    2             
iter:   3  13:37:16  -6.07  -4.03  -270.417411    2             
iter:   4  13:38:20  -5.61  -4.25  -270.417060    2             
iter:   5  13:39:23  -7.11  -5.13  -270.417067    2             
iter:   6  13:40:26  -7.97  -5.44  -270.417063    2             

Converged after 6 iterations.

Dipole moment: (38.546067, -5.048608, 0.075709) |e|*Ang

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

Kinetic:       -608.455136
Potential:     +455.435279
External:        +0.000000
XC:            -128.092729
Entropy (-ST):   -0.517268
Local:          +10.954156
--------------------------
Free energy:   -270.675698
Extrapolated:  -270.417063

Fermi level: -2.26276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52384    0.23289
  0   296     -2.48644    0.22588
  0   297     -2.34964    0.17613
  0   298     -2.02987    0.02219

  1   295     -2.59512    0.24131
  1   296     -2.54118    0.23545
  1   297     -2.43200    0.21114
  1   298     -2.37083    0.18666



Forces in eV/Ang:
  0 Cu    0.00218   -0.00068    0.03742
  1 Cu   -0.00641   -0.00107    0.04651
  2 Cu   -0.00134   -0.00414    0.03849
  3 Cu    0.00371   -0.00040    0.02784
  4 Cu   -0.00045   -0.02746   -0.09343
  5 Cu    0.00752    0.01926    0.04793
  6 Cu    0.00645   -0.03001   -0.05022
  7 Cu   -0.00341   -0.00945   -0.06865
  8 Cu   -0.00145    0.00104   -0.00217
  9 Cu    0.00167    0.00160   -0.00415
 10 Cu    0.00103    0.00231    0.00100
 11 Cu   -0.00340    0.00269   -0.00817
 12 Cu   -0.00714    0.01660   -0.01328
 13 Cu   -0.00377    0.00703    0.00359
 14 Cu   -0.00610    0.00541   -0.00441
 15 Cu   -0.00476    0.00442    0.00078
 16 Cu   -0.00013    0.00279    0.04716
 17 Cu    0.00989    0.00000    0.03788
 18 Cu    0.00519    0.00091    0.03591
 19 Cu   -0.00697   -0.00061    0.03929
 20 Cu   -0.00136   -0.05110   -0.02811
 21 Cu    0.00974    0.00725   -0.07276
 22 Cu   -0.01389    0.00325   -0.07551
 23 Cu    0.00132    0.00297   -0.00189
 24 Cu    0.00018    0.00272   -0.00188
 25 Cu    0.00078    0.00316   -0.00388
 26 Cu    0.00082    0.00096   -0.00295
 27 Cu   -0.00046    0.00351   -0.00118
 28 Cu   -0.00041    0.00385   -0.00107
 29 Cu   -0.00128    0.00795   -0.00293
 30 Cu    0.00070    0.00032    0.04735
 31 Cu    0.00379   -0.00049    0.04580
 32 Cu    0.01898    0.00387   -0.07873
 33 Cu    0.00937   -0.02863   -0.08671
 34 Cu   -0.00179    0.00168   -0.00334
 35 Cu   -0.00074    0.00158   -0.00110
 36 Cu   -0.00236    0.00583   -0.00387
 37 Cu   -0.00149    0.00588    0.01049
 38 Cu   -0.00321    0.00490    0.03922
 39 Cu   -0.00194    0.00472    0.05252
 40 Cu   -0.00056   -0.00980   -0.09047
 41 Cu    0.01759   -0.01644   -0.07817
 42 Cu    0.01681   -0.00164   -0.04912
 43 Cu    0.00223    0.00341   -0.00383
 44 Cu    0.00064    0.00169   -0.00031
 45 Cu   -0.00018    0.00719   -0.00115
 46 Cu   -0.00068    0.00688    0.00054
 47 Cu   -0.00149    0.00410    0.00347
 48 H     0.00886    0.03818    0.00985
 49 H    -0.12642   -0.02913   -0.04954
 50 H     0.00404    0.01672   -0.00285
 51 H    -0.00329    0.00838    0.00097
 52 H     0.00424    0.00809    0.00577
 53 H    -0.00767   -0.00198   -0.00216
 54 H     0.00592    0.00012    0.00241
 55 H     0.01124   -0.00173   -0.00392
 56 H     0.01034   -0.00552    0.00694
 57 H     0.00797    0.01254    0.00315
 58 H     0.00405    0.00275    0.00110
 59 H     0.00030    0.00567    0.00367
 60 H     0.00583    0.00479   -0.00060
 61 H     0.00591    0.00243    0.00256
 62 H    -0.00322   -0.00160    0.00112
 63 H    -0.00386    0.00911    0.00795
 64 H    -0.00348   -0.00001    0.00193
 65 H     0.00547    0.00044    0.00501
 66 O     0.04112    0.00308    0.01052
 67 O     0.00235    0.02523   -0.00020
 68 O    -0.00560    0.01510    0.00272
 69 O     0.01115    0.02026   -0.00890
 70 O     0.00909    0.01428   -0.00146
 71 O     0.00181    0.01626    0.00198
 72 O     0.00437   -0.00178   -0.00024
 73 O     0.00272    0.00064    0.00377

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158336    1.472043   14.204315    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456352    3.682505   14.176325    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759219    1.472642   14.202259    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025218    3.686864   14.181724    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313118    4.422755   16.330180    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036873    2.190841   16.343163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727553    4.427022   16.252746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469523    2.185249   16.278061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741863    5.920767   14.189063    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027397    8.139966   14.184997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306533    5.897508   14.207207    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592418    8.143710   14.177692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603703    6.637001   16.265857    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313917    8.836590   16.286424    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027773    6.638151   16.298426    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312771    1.457917   14.193445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594641    3.687342   14.182504    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193720    4.429499   16.240093    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620654    2.182136   16.340466    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169598    5.919558   14.178623    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455504    8.139048   14.175008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746687    8.867904   16.259391    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457864    6.651262   16.287840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172325    8.861159   16.256476    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436202    1.875468   19.798729    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353106    2.951446   17.227704    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724274    2.584559   20.044533    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999920    4.683491   19.665107    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174352    4.563699   18.592169    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757523    3.978925   19.692091    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361086    4.900471   18.539735    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754398    1.529019   20.263659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658865    3.106033   20.298888    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373349    6.166590   19.673060    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356257    7.066523   18.574624    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106095    6.830942   20.133377    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024039    8.996692   19.650242    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203122    8.940715   18.578496    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815893    8.454093   19.709796    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327318    9.389117   18.561140    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659543    5.910676   20.083548    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615601    7.633742   20.095816    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644985    2.720902   19.621119    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020407    4.633019   19.581646    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374251    0.379511   19.560678    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186138    2.337723   20.654593    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501017    7.016156   19.571424    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041900    8.908356   19.570427    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327879    4.859086   19.543873    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112421    6.779326   20.476315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:26  -6.74   +inf  -270.417165    2             
iter:   2  13:43:29  -6.70  -4.35  -270.417069    2             
iter:   3  13:44:33  -7.58  -4.46  -270.417069    2             

Converged after 3 iterations.

Dipole moment: (38.544251, -5.050656, 0.075510) |e|*Ang

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

Kinetic:       -608.485767
Potential:     +455.462615
External:        +0.000000
XC:            -128.089882
Entropy (-ST):   -0.517264
Local:          +10.954596
--------------------------
Free energy:   -270.675701
Extrapolated:  -270.417069

Fermi level: -2.26307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52413    0.23288
  0   296     -2.48676    0.22588
  0   297     -2.34997    0.17613
  0   298     -2.03018    0.02219

  1   295     -2.59547    0.24131
  1   296     -2.54152    0.23546
  1   297     -2.43232    0.21114
  1   298     -2.37113    0.18665



Forces in eV/Ang:
  0 Cu    0.00209   -0.00050    0.03668
  1 Cu   -0.00627   -0.00121    0.04554
  2 Cu   -0.00159   -0.00408    0.03742
  3 Cu    0.00341   -0.00050    0.02667
  4 Cu   -0.00046   -0.02784   -0.09299
  5 Cu    0.00750    0.01932    0.04810
  6 Cu    0.00652   -0.03048   -0.04994
  7 Cu   -0.00330   -0.00937   -0.06826
  8 Cu   -0.00163    0.00111   -0.00075
  9 Cu    0.00166    0.00100   -0.00263
 10 Cu    0.00111    0.00231    0.00230
 11 Cu   -0.00339    0.00190   -0.00668
 12 Cu   -0.00709    0.01639   -0.01244
 13 Cu   -0.00377    0.00653    0.00358
 14 Cu   -0.00593    0.00540   -0.00349
 15 Cu   -0.00461    0.00450    0.00051
 16 Cu    0.00025    0.00274    0.04609
 17 Cu    0.01003    0.00007    0.03681
 18 Cu    0.00504    0.00080    0.03499
 19 Cu   -0.00672   -0.00046    0.03843
 20 Cu   -0.00130   -0.05062   -0.02830
 21 Cu    0.00970    0.00717   -0.07277
 22 Cu   -0.01371    0.00319   -0.07597
 23 Cu    0.00106    0.00286   -0.00047
 24 Cu    0.00007    0.00358   -0.00066
 25 Cu    0.00049    0.00304   -0.00283
 26 Cu    0.00085    0.00217   -0.00178
 27 Cu   -0.00020    0.00353    0.00058
 28 Cu   -0.00070    0.00450   -0.00033
 29 Cu   -0.00195    0.00814   -0.00143
 30 Cu    0.00104    0.00040    0.04647
 31 Cu    0.00397   -0.00064    0.04461
 32 Cu    0.01890    0.00393   -0.07840
 33 Cu    0.00930   -0.02892   -0.08647
 34 Cu   -0.00161    0.00174   -0.00177
 35 Cu   -0.00071    0.00052    0.00044
 36 Cu   -0.00247    0.00567   -0.00297
 37 Cu   -0.00198    0.00601    0.01036
 38 Cu   -0.00344    0.00481    0.03810
 39 Cu   -0.00232    0.00484    0.05165
 40 Cu   -0.00054   -0.00946   -0.09073
 41 Cu    0.01750   -0.01608   -0.07812
 42 Cu    0.01667   -0.00169   -0.04913
 43 Cu    0.00277    0.00319   -0.00252
 44 Cu    0.00075    0.00232    0.00097
 45 Cu    0.00012    0.00717   -0.00038
 46 Cu   -0.00025    0.00690    0.00206
 47 Cu   -0.00134    0.00401    0.00379
 48 H     0.01094    0.03498    0.01028
 49 H    -0.12630   -0.02902   -0.04955
 50 H     0.00510    0.01658   -0.00326
 51 H    -0.00299    0.00843    0.00088
 52 H     0.00444    0.00815    0.00564
 53 H    -0.00752   -0.00212   -0.00220
 54 H     0.00602    0.00015    0.00220
 55 H     0.01149   -0.00092   -0.00374
 56 H     0.00918   -0.00367    0.00620
 57 H     0.00804    0.01274    0.00306
 58 H     0.00413    0.00285    0.00098
 59 H     0.00014    0.00567    0.00371
 60 H     0.00547    0.00503   -0.00058
 61 H     0.00593    0.00253    0.00248
 62 H    -0.00281   -0.00072    0.00091
 63 H    -0.00378    0.00919    0.00774
 64 H    -0.00353   -0.00014    0.00180
 65 H     0.00559    0.00024    0.00511
 66 O     0.04283    0.00109    0.00937
 67 O     0.00329    0.02557   -0.00109
 68 O    -0.00518    0.01489    0.00223
 69 O     0.01144    0.02131   -0.00993
 70 O     0.01020    0.01444   -0.00245
 71 O     0.00197    0.01725    0.00126
 72 O     0.00443   -0.00109   -0.00155
 73 O     0.00281    0.00158    0.00355

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158338    1.472038   14.204303    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456352    3.682504   14.176319    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759221    1.472642   14.202263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025213    3.686863   14.181722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313118    4.422750   16.330192    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036886    2.190848   16.343188    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727547    4.427018   16.252746    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469530    2.185248   16.278066    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.920767   14.189061    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027393    8.139964   14.184997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306532    5.897504   14.207208    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592414    8.143707   14.177686    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603696    6.637001   16.265862    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313908    8.836590   16.286428    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027771    6.638147   16.298428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312760    1.457915   14.193439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594636    3.687343   14.182495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193713    4.429499   16.240091    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620666    2.182126   16.340456    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169599    5.919561   14.178619    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455506    8.139047   14.175009    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746685    8.867910   16.259398    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457859    6.651265   16.287848    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172321    8.861154   16.256481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436154    1.875542   19.798645    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353158    2.951444   17.227724    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724223    2.584570   20.044520    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999918    4.683480   19.665103    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174379    4.563693   18.592184    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757480    3.978913   19.692067    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361109    4.900460   18.539736    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754407    1.529002   20.263659    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658882    3.106009   20.298912    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373369    6.166625   19.673069    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356273    7.066535   18.574628    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106092    6.830956   20.133382    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024053    8.996718   19.650251    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203128    8.940728   18.578505    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815879    8.454100   19.709791    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327350    9.389093   18.561131    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659533    5.910670   20.083549    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615609    7.633737   20.095825    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645033    2.720899   19.621138    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020420    4.633066   19.581641    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374227    0.379562   19.560660    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186147    2.337767   20.654579    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501044    7.016196   19.571418    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041900    8.908400   19.570433    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327884    4.859062   19.543864    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112424    6.779324   20.476318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:26  -5.95   +inf  -270.417223    3             
iter:   2  13:49:30  -6.76  -4.33  -270.417150    2             
iter:   3  13:50:33  -7.15  -4.57  -270.417077    2             
iter:   4  13:51:37  -7.09  -4.82  -270.417062    2             
iter:   5  13:52:40  -7.56  -5.30  -270.417066    2             

Converged after 5 iterations.

Dipole moment: (38.541247, -5.053885, 0.075797) |e|*Ang

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

Kinetic:       -608.448856
Potential:     +455.430457
External:        +0.000000
XC:            -128.094648
Entropy (-ST):   -0.517268
Local:          +10.954614
--------------------------
Free energy:   -270.675700
Extrapolated:  -270.417066

Fermi level: -2.26276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52385    0.23289
  0   296     -2.48646    0.22588
  0   297     -2.34966    0.17613
  0   298     -2.02987    0.02219

  1   295     -2.59514    0.24131
  1   296     -2.54120    0.23546
  1   297     -2.43201    0.21114
  1   298     -2.37083    0.18665



Forces in eV/Ang:
  0 Cu    0.00216   -0.00066    0.03717
  1 Cu   -0.00637   -0.00106    0.04618
  2 Cu   -0.00141   -0.00415    0.03813
  3 Cu    0.00362   -0.00037    0.02748
  4 Cu   -0.00044   -0.02759   -0.09318
  5 Cu    0.00755    0.01925    0.04812
  6 Cu    0.00645   -0.03014   -0.05002
  7 Cu   -0.00339   -0.00944   -0.06834
  8 Cu   -0.00157    0.00113   -0.00156
  9 Cu    0.00161    0.00145   -0.00358
 10 Cu    0.00105    0.00232    0.00136
 11 Cu   -0.00331    0.00249   -0.00762
 12 Cu   -0.00716    0.01648   -0.01348
 13 Cu   -0.00377    0.00699    0.00312
 14 Cu   -0.00605    0.00542   -0.00464
 15 Cu   -0.00484    0.00452    0.00018
 16 Cu   -0.00001    0.00280    0.04676
 17 Cu    0.00993   -0.00003    0.03748
 18 Cu    0.00513    0.00090    0.03552
 19 Cu   -0.00690   -0.00062    0.03896
 20 Cu   -0.00135   -0.05097   -0.02801
 21 Cu    0.00973    0.00722   -0.07261
 22 Cu   -0.01383    0.00323   -0.07552
 23 Cu    0.00122    0.00295   -0.00134
 24 Cu    0.00017    0.00292   -0.00154
 25 Cu    0.00066    0.00315   -0.00353
 26 Cu    0.00084    0.00135   -0.00253
 27 Cu   -0.00037    0.00354   -0.00123
 28 Cu   -0.00034    0.00406   -0.00141
 29 Cu   -0.00154    0.00792   -0.00303
 30 Cu    0.00080    0.00031    0.04706
 31 Cu    0.00386   -0.00048    0.04542
 32 Cu    0.01894    0.00388   -0.07850
 33 Cu    0.00934   -0.02870   -0.08654
 34 Cu   -0.00159    0.00175   -0.00281
 35 Cu   -0.00071    0.00121   -0.00052
 36 Cu   -0.00226    0.00565   -0.00409
 37 Cu   -0.00166    0.00605    0.01005
 38 Cu   -0.00326    0.00489    0.03880
 39 Cu   -0.00206    0.00470    0.05218
 40 Cu   -0.00053   -0.00969   -0.09040
 41 Cu    0.01755   -0.01634   -0.07798
 42 Cu    0.01677   -0.00164   -0.04900
 43 Cu    0.00242    0.00331   -0.00333
 44 Cu    0.00067    0.00186    0.00009
 45 Cu   -0.00018    0.00716   -0.00141
 46 Cu   -0.00048    0.00680    0.00053
 47 Cu   -0.00142    0.00423    0.00299
 48 H     0.01330    0.03095    0.01129
 49 H    -0.12641   -0.02909   -0.04964
 50 H     0.00753    0.01701   -0.00434
 51 H    -0.00274    0.00852    0.00082
 52 H     0.00445    0.00818    0.00500
 53 H    -0.00736   -0.00211   -0.00222
 54 H     0.00598    0.00013    0.00192
 55 H     0.01243    0.00074   -0.00292
 56 H     0.00787   -0.00183    0.00530
 57 H     0.00804    0.01273    0.00304
 58 H     0.00409    0.00289    0.00053
 59 H     0.00027    0.00563    0.00368
 60 H     0.00503    0.00511   -0.00059
 61 H     0.00589    0.00258    0.00235
 62 H    -0.00218    0.00019    0.00074
 63 H    -0.00382    0.00928    0.00685
 64 H    -0.00354   -0.00019    0.00169
 65 H     0.00555    0.00033    0.00514
 66 O     0.03537    0.00839    0.00949
 67 O     0.00214    0.02564    0.00016
 68 O    -0.00568    0.01246    0.00363
 69 O     0.01293    0.01582   -0.00872
 70 O     0.00981    0.01401   -0.00095
 71 O     0.00246    0.01644    0.00226
 72 O     0.00433   -0.00098   -0.00020
 73 O     0.00282    0.00158    0.00370

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158339    1.472032   14.204288    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456351    3.682503   14.176312    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759223    1.472642   14.202268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025206    3.686861   14.181720    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313120    4.422745   16.330207    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036904    2.190857   16.343220    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727538    4.427014   16.252745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469538    2.185246   16.278072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.920766   14.189058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027387    8.139960   14.184996    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306531    5.897498   14.207209    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592409    8.143703   14.177679    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603687    6.637000   16.265868    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313896    8.836589   16.286431    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027769    6.638142   16.298428    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312747    1.457914   14.193430    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594630    3.687344   14.182484    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193705    4.429498   16.240088    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620681    2.182114   16.340442    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169601    5.919565   14.178614    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455508    8.139045   14.175011    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746682    8.867916   16.259406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457853    6.651268   16.287857    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172317    8.861148   16.256485    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436097    1.875628   19.798540    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353224    2.951442   17.227749    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724163    2.584584   20.044503    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999916    4.683465   19.665097    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174413    4.563686   18.592201    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757427    3.978897   19.692037    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361139    4.900447   18.539738    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754421    1.528982   20.263661    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658900    3.105983   20.298942    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373394    6.166670   19.673080    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356294    7.066550   18.574631    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106089    6.830973   20.133388    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024070    8.996751   19.650262    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203136    8.940744   18.578515    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815862    8.454110   19.709784    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327390    9.389062   18.561118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659521    5.910661   20.083550    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615620    7.633730   20.095837    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645086    2.720900   19.621160    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020437    4.633125   19.581636    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374197    0.379623   19.560638    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186161    2.337818   20.654563    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501079    7.016246   19.571413    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041902    8.908454   19.570441    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327890    4.859034   19.543853    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112429    6.779322   20.476322    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:37  -7.28   +inf  -270.417102    2             
iter:   2  13:55:40  -7.27  -4.59  -270.417058    2             
iter:   3  13:56:43  -7.95  -4.75  -270.417070    2             

Converged after 3 iterations.

Dipole moment: (38.538255, -5.057749, 0.075112) |e|*Ang

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

Kinetic:       -608.480149
Potential:     +455.458688
External:        +0.000000
XC:            -128.091931
Entropy (-ST):   -0.517260
Local:          +10.954952
--------------------------
Free energy:   -270.675700
Extrapolated:  -270.417070

Fermi level: -2.26294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52399    0.23288
  0   296     -2.48661    0.22587
  0   297     -2.34982    0.17612
  0   298     -2.03007    0.02219

  1   295     -2.59533    0.24131
  1   296     -2.54138    0.23546
  1   297     -2.43223    0.21115
  1   298     -2.37101    0.18666



Forces in eV/Ang:
  0 Cu    0.00218   -0.00058    0.03825
  1 Cu   -0.00641   -0.00124    0.04735
  2 Cu   -0.00135   -0.00405    0.03934
  3 Cu    0.00372   -0.00058    0.02871
  4 Cu   -0.00047   -0.02747   -0.09327
  5 Cu    0.00755    0.01926    0.04787
  6 Cu    0.00640   -0.02995   -0.05021
  7 Cu   -0.00345   -0.00950   -0.06868
  8 Cu   -0.00130    0.00106   -0.00122
  9 Cu    0.00158    0.00150   -0.00334
 10 Cu    0.00088    0.00227    0.00191
 11 Cu   -0.00334    0.00267   -0.00749
 12 Cu   -0.00687    0.01722   -0.01192
 13 Cu   -0.00452    0.00612    0.00478
 14 Cu   -0.00589    0.00541   -0.00245
 15 Cu   -0.00434    0.00426    0.00218
 16 Cu   -0.00013    0.00269    0.04829
 17 Cu    0.00988    0.00018    0.03896
 18 Cu    0.00523    0.00080    0.03696
 19 Cu   -0.00696   -0.00043    0.04033
 20 Cu   -0.00135   -0.05116   -0.02803
 21 Cu    0.00980    0.00726   -0.07255
 22 Cu   -0.01392    0.00333   -0.07531
 23 Cu    0.00128    0.00286   -0.00135
 24 Cu    0.00030    0.00278   -0.00100
 25 Cu    0.00089    0.00330   -0.00346
 26 Cu    0.00088    0.00097   -0.00193
 27 Cu   -0.00032    0.00362    0.00103
 28 Cu   -0.00053    0.00387    0.00102
 29 Cu   -0.00121    0.00833   -0.00077
 30 Cu    0.00070    0.00043    0.04818
 31 Cu    0.00378   -0.00064    0.04671
 32 Cu    0.01897    0.00381   -0.07883
 33 Cu    0.00941   -0.02859   -0.08667
 34 Cu   -0.00162    0.00162   -0.00233
 35 Cu   -0.00060    0.00162   -0.00034
 36 Cu   -0.00255    0.00611   -0.00208
 37 Cu   -0.00177    0.00591    0.01192
 38 Cu   -0.00324    0.00480    0.04037
 39 Cu   -0.00194    0.00492    0.05359
 40 Cu   -0.00058   -0.00980   -0.09032
 41 Cu    0.01758   -0.01648   -0.07805
 42 Cu    0.01679   -0.00166   -0.04892
 43 Cu    0.00206    0.00328   -0.00314
 44 Cu    0.00054    0.00191    0.00053
 45 Cu    0.00014    0.00718    0.00103
 46 Cu   -0.00078    0.00709    0.00257
 47 Cu   -0.00139    0.00372    0.00521
 48 H     0.01643    0.02603    0.01211
 49 H    -0.12641   -0.02912   -0.04940
 50 H     0.00950    0.01701   -0.00515
 51 H    -0.00223    0.00856    0.00075
 52 H     0.00463    0.00822    0.00482
 53 H    -0.00706   -0.00231   -0.00223
 54 H     0.00609    0.00014    0.00159
 55 H     0.01292    0.00203   -0.00251
 56 H     0.00613    0.00077    0.00420
 57 H     0.00809    0.01302    0.00296
 58 H     0.00417    0.00305    0.00020
 59 H     0.00013    0.00565    0.00374
 60 H     0.00445    0.00547   -0.00060
 61 H     0.00587    0.00278    0.00221
 62 H    -0.00155    0.00146    0.00047
 63 H    -0.00376    0.00944    0.00639
 64 H    -0.00358   -0.00033    0.00156
 65 H     0.00570    0.00013    0.00530
 66 O     0.03416    0.00928    0.00817
 67 O     0.00269    0.02570   -0.00012
 68 O    -0.00573    0.01211    0.00338
 69 O     0.01341    0.01459   -0.00919
 70 O     0.01100    0.01414   -0.00181
 71 O     0.00275    0.01781    0.00134
 72 O     0.00464   -0.00058   -0.00137
 73 O     0.00302    0.00277    0.00370

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158341    1.472024   14.204270    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456350    3.682503   14.176303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759226    1.472641   14.202274    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025197    3.686860   14.181718    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313121    4.422738   16.330226    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036924    2.190866   16.343258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727528    4.427008   16.252745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469549    2.185244   16.278080    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.920765   14.189055    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027380    8.139956   14.184996    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306531    5.897492   14.207211    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592402    8.143699   14.177672    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603677    6.636999   16.265876    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313883    8.836589   16.286436    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027766    6.638137   16.298430    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312731    1.457911   14.193421    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594622    3.687345   14.182471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193694    4.429498   16.240086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620698    2.182098   16.340426    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169603    5.919569   14.178608    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455511    8.139042   14.175013    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746680    8.867924   16.259418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457845    6.651272   16.287869    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172311    8.861140   16.256492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436035    1.875721   19.798416    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353305    2.951440   17.227780    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724094    2.584602   20.044480    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999915    4.683448   19.665090    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174454    4.563677   18.592220    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757363    3.978878   19.692000    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361175    4.900431   18.539739    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754439    1.528962   20.263664    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658919    3.105956   20.298975    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373425    6.166723   19.673092    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356319    7.066569   18.574635    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106084    6.830994   20.133395    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024090    8.996790   19.650276    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203146    8.940764   18.578526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815843    8.454124   19.709776    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327439    9.389025   18.561100    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659507    5.910651   20.083551    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615632    7.633723   20.095851    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645144    2.720908   19.621185    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020457    4.633197   19.581630    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374159    0.379694   19.560613    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186179    2.337874   20.654543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501122    7.016306   19.571407    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041905    8.908521   19.570450    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327898    4.859000   19.543840    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112435    6.779321   20.476327    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:29  -6.19   +inf  -270.417305    2             
iter:   2  14:00:32  -5.94  -3.96  -270.417370    2             
iter:   3  14:01:35  -6.71  -4.11  -270.417061    2             
iter:   4  14:02:39  -7.28  -4.77  -270.417055    2             
iter:   5  14:03:42  -8.28  -5.17  -270.417063    2             

Converged after 5 iterations.

Dipole moment: (38.534601, -5.062862, 0.075613) |e|*Ang

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

Kinetic:       -608.455486
Potential:     +455.437744
External:        +0.000000
XC:            -128.095399
Entropy (-ST):   -0.517266
Local:          +10.954711
--------------------------
Free energy:   -270.675696
Extrapolated:  -270.417063

Fermi level: -2.26271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52378    0.23289
  0   296     -2.48639    0.22588
  0   297     -2.34960    0.17613
  0   298     -2.02982    0.02219

  1   295     -2.59508    0.24131
  1   296     -2.54115    0.23546
  1   297     -2.43199    0.21115
  1   298     -2.37077    0.18665



Forces in eV/Ang:
  0 Cu    0.00219   -0.00061    0.03769
  1 Cu   -0.00646   -0.00105    0.04671
  2 Cu   -0.00132   -0.00409    0.03867
  3 Cu    0.00375   -0.00037    0.02800
  4 Cu   -0.00041   -0.02751   -0.09320
  5 Cu    0.00764    0.01924    0.04810
  6 Cu    0.00635   -0.03000   -0.05003
  7 Cu   -0.00348   -0.00949   -0.06843
  8 Cu   -0.00150    0.00111   -0.00103
  9 Cu    0.00149    0.00154   -0.00320
 10 Cu    0.00093    0.00230    0.00164
 11 Cu   -0.00320    0.00266   -0.00730
 12 Cu   -0.00708    0.01682   -0.01312
 13 Cu   -0.00403    0.00679    0.00352
 14 Cu   -0.00592    0.00555   -0.00400
 15 Cu   -0.00479    0.00451    0.00066
 16 Cu   -0.00015    0.00276    0.04742
 17 Cu    0.00987   -0.00003    0.03816
 18 Cu    0.00521    0.00084    0.03614
 19 Cu   -0.00698   -0.00064    0.03960
 20 Cu   -0.00142   -0.05113   -0.02786
 21 Cu    0.00976    0.00724   -0.07250
 22 Cu   -0.01391    0.00330   -0.07530
 23 Cu    0.00123    0.00292   -0.00113
 24 Cu    0.00030    0.00272   -0.00124
 25 Cu    0.00076    0.00325   -0.00333
 26 Cu    0.00087    0.00114   -0.00201
 27 Cu   -0.00030    0.00354   -0.00061
 28 Cu   -0.00022    0.00389   -0.00070
 29 Cu   -0.00145    0.00799   -0.00234
 30 Cu    0.00067    0.00037    0.04756
 31 Cu    0.00380   -0.00045    0.04593
 32 Cu    0.01891    0.00383   -0.07849
 33 Cu    0.00939   -0.02859   -0.08655
 34 Cu   -0.00143    0.00172   -0.00236
 35 Cu   -0.00065    0.00141   -0.00014
 36 Cu   -0.00230    0.00585   -0.00352
 37 Cu   -0.00171    0.00611    0.01045
 38 Cu   -0.00321    0.00485    0.03947
 39 Cu   -0.00192    0.00471    0.05281
 40 Cu   -0.00053   -0.00980   -0.09018
 41 Cu    0.01759   -0.01645   -0.07792
 42 Cu    0.01682   -0.00163   -0.04891
 43 Cu    0.00221    0.00327   -0.00299
 44 Cu    0.00054    0.00181    0.00041
 45 Cu   -0.00014    0.00695   -0.00060
 46 Cu   -0.00055    0.00681    0.00109
 47 Cu   -0.00141    0.00400    0.00349
 48 H     0.01937    0.02091    0.01354
 49 H    -0.12656   -0.02908   -0.04965
 50 H     0.01246    0.01754   -0.00642
 51 H    -0.00198    0.00874    0.00065
 52 H     0.00465    0.00832    0.00393
 53 H    -0.00668   -0.00207   -0.00225
 54 H     0.00598    0.00021    0.00124
 55 H     0.01397    0.00391   -0.00161
 56 H     0.00453    0.00306    0.00303
 57 H     0.00810    0.01290    0.00289
 58 H     0.00412    0.00305   -0.00021
 59 H     0.00031    0.00557    0.00366
 60 H     0.00387    0.00550   -0.00062
 61 H     0.00582    0.00278    0.00209
 62 H    -0.00077    0.00253    0.00030
 63 H    -0.00387    0.00954    0.00539
 64 H    -0.00354   -0.00029    0.00139
 65 H     0.00562    0.00028    0.00530
 66 O     0.02376    0.01822    0.00877
 67 O     0.00135    0.02564    0.00118
 68 O    -0.00630    0.00899    0.00533
 69 O     0.01519    0.00767   -0.00807
 70 O     0.01018    0.01338   -0.00053
 71 O     0.00360    0.01642    0.00219
 72 O     0.00408   -0.00038    0.00018
 73 O     0.00286    0.00245    0.00359

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158343    1.472015   14.204250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456349    3.682502   14.176293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759230    1.472641   14.202282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025188    3.686858   14.181716    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313123    4.422730   16.330247    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036949    2.190878   16.343303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727516    4.427002   16.252744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469560    2.185242   16.278089    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.920765   14.189051    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027372    8.139951   14.184995    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306530    5.897484   14.207213    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592395    8.143693   14.177663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603664    6.636998   16.265884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313867    8.836588   16.286441    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027762    6.638130   16.298432    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312713    1.457909   14.193410    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594614    3.687346   14.182456    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193681    4.429499   16.240082    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620719    2.182081   16.340406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169605    5.919574   14.178601    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455514    8.139039   14.175015    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746676    8.867933   16.259430    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457836    6.651277   16.287881    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172304    8.861131   16.256499    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435971    1.875817   19.798274    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353400    2.951437   17.227816    ( 0.0000,  0.0000,  0.0000)
  50 H      6.724021    2.584623   20.044450    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999914    4.683429   19.665082    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174503    4.563668   18.592242    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757289    3.978856   19.691958    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361217    4.900413   18.539740    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754462    1.528943   20.263670    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658937    3.105932   20.299010    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373461    6.166787   19.673107    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356348    7.066591   18.574639    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106079    6.831018   20.133404    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024111    8.996837   19.650291    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203158    8.940787   18.578540    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815823    8.454144   19.709765    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327496    9.388983   18.561078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659490    5.910639   20.083552    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615647    7.633713   20.095868    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645196    2.720932   19.621213    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020479    4.633282   19.581625    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374115    0.379772   19.560587    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186205    2.337927   20.654521    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501173    7.016376   19.571401    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041909    8.908600   19.570462    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327907    4.858962   19.543826    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112441    6.779321   20.476333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:34  -6.59   +inf  -270.417125    2             
iter:   2  14:07:38  -6.37  -4.19  -270.417197    2             
iter:   3  14:08:41  -7.23  -4.28  -270.417060    2             
iter:   4  14:09:44  -7.83  -5.32  -270.417055    2             

Converged after 4 iterations.

Dipole moment: (38.531673, -5.068666, 0.075797) |e|*Ang

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

Kinetic:       -608.444372
Potential:     +455.428101
External:        +0.000000
XC:            -128.096952
Entropy (-ST):   -0.517270
Local:          +10.954803
--------------------------
Free energy:   -270.675690
Extrapolated:  -270.417055

Fermi level: -2.26270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52378    0.23289
  0   296     -2.48640    0.22588
  0   297     -2.34960    0.17613
  0   298     -2.02981    0.02219

  1   295     -2.59508    0.24131
  1   296     -2.54115    0.23546
  1   297     -2.43196    0.21114
  1   298     -2.37075    0.18664



Forces in eV/Ang:
  0 Cu    0.00215   -0.00066    0.03735
  1 Cu   -0.00635   -0.00117    0.04644
  2 Cu   -0.00141   -0.00414    0.03837
  3 Cu    0.00362   -0.00050    0.02773
  4 Cu   -0.00046   -0.02754   -0.09345
  5 Cu    0.00756    0.01922    0.04778
  6 Cu    0.00643   -0.03007   -0.05041
  7 Cu   -0.00343   -0.00952   -0.06877
  8 Cu   -0.00148    0.00118   -0.00141
  9 Cu    0.00150    0.00149   -0.00362
 10 Cu    0.00099    0.00232    0.00138
 11 Cu   -0.00323    0.00257   -0.00768
 12 Cu   -0.00697    0.01676   -0.01317
 13 Cu   -0.00417    0.00640    0.00332
 14 Cu   -0.00587    0.00552   -0.00409
 15 Cu   -0.00453    0.00441    0.00047
 16 Cu   -0.00002    0.00278    0.04718
 17 Cu    0.00992    0.00009    0.03786
 18 Cu    0.00516    0.00090    0.03591
 19 Cu   -0.00690   -0.00050    0.03930
 20 Cu   -0.00137   -0.05108   -0.02832
 21 Cu    0.00976    0.00725   -0.07285
 22 Cu   -0.01387    0.00332   -0.07577
 23 Cu    0.00118    0.00292   -0.00154
 24 Cu    0.00027    0.00290   -0.00154
 25 Cu    0.00074    0.00324   -0.00369
 26 Cu    0.00089    0.00128   -0.00237
 27 Cu   -0.00026    0.00352   -0.00068
 28 Cu   -0.00039    0.00395   -0.00076
 29 Cu   -0.00142    0.00816   -0.00238
 30 Cu    0.00079    0.00033    0.04727
 31 Cu    0.00383   -0.00059    0.04570
 32 Cu    0.01893    0.00384   -0.07898
 33 Cu    0.00935   -0.02865   -0.08695
 34 Cu   -0.00141    0.00168   -0.00267
 35 Cu   -0.00057    0.00134   -0.00053
 36 Cu   -0.00234    0.00595   -0.00367
 37 Cu   -0.00213    0.00628    0.01068
 38 Cu   -0.00329    0.00488    0.03925
 39 Cu   -0.00204    0.00482    0.05254
 40 Cu   -0.00055   -0.00972   -0.09071
 41 Cu    0.01754   -0.01642   -0.07832
 42 Cu    0.01677   -0.00163   -0.04926
 43 Cu    0.00223    0.00323   -0.00333
 44 Cu    0.00059    0.00190   -0.00001
 45 Cu    0.00012    0.00708   -0.00080
 46 Cu   -0.00055    0.00684    0.00094
 47 Cu   -0.00138    0.00394    0.00331
 48 H     0.02246    0.01596    0.01445
 49 H    -0.12654   -0.02910   -0.04963
 50 H     0.01469    0.01768   -0.00732
 51 H    -0.00145    0.00883    0.00060
 52 H     0.00480    0.00838    0.00358
 53 H    -0.00634   -0.00227   -0.00224
 54 H     0.00608    0.00018    0.00075
 55 H     0.01454    0.00527   -0.00110
 56 H     0.00287    0.00551    0.00198
 57 H     0.00818    0.01312    0.00285
 58 H     0.00419    0.00322   -0.00058
 59 H     0.00019    0.00557    0.00377
 60 H     0.00324    0.00589   -0.00059
 61 H     0.00579    0.00302    0.00189
 62 H    -0.00018    0.00376    0.00011
 63 H    -0.00386    0.00975    0.00475
 64 H    -0.00355   -0.00038    0.00128
 65 H     0.00576    0.00014    0.00551
 66 O     0.02072    0.02110    0.00774
 67 O     0.00152    0.02563    0.00216
 68 O    -0.00653    0.00821    0.00631
 69 O     0.01588    0.00515   -0.00800
 70 O     0.01137    0.01335   -0.00002
 71 O     0.00388    0.01761    0.00246
 72 O     0.00438   -0.00009    0.00010
 73 O     0.00309    0.00360    0.00383

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158346    1.472004   14.204224    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456347    3.682501   14.176281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759234    1.472640   14.202291    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025176    3.686857   14.181713    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313126    4.422720   16.330273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036980    2.190893   16.343358    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727501    4.426995   16.252743    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469575    2.185239   16.278100    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741865    5.920764   14.189046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027362    8.139944   14.184994    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306529    5.897474   14.207216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592385    8.143686   14.177652    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603649    6.636997   16.265894    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313847    8.836587   16.286446    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027758    6.638122   16.298433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312690    1.457905   14.193396    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594603    3.687348   14.182437    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193665    4.429499   16.240077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620745    2.182059   16.340381    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169608    5.919581   14.178593    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455518    8.139034   14.175018    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746672    8.867944   16.259445    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457824    6.651282   16.287897    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172296    8.861119   16.256507    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435900    1.875919   19.798096    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353522    2.951433   17.227863    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723937    2.584650   20.044408    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999915    4.683404   19.665071    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174565    4.563655   18.592267    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757196    3.978827   19.691903    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361270    4.900390   18.539739    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754495    1.528925   20.263681    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658953    3.105911   20.299051    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373508    6.166868   19.673126    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356385    7.066619   18.574641    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106072    6.831049   20.133415    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024136    8.996898   19.650312    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203172    8.940817   18.578556    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815800    8.454174   19.709750    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327568    9.388929   18.561046    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659468    5.910623   20.083552    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615666    7.633701   20.095890    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645242    2.720980   19.621246    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020506    4.633389   19.581622    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374058    0.379865   19.560556    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186242    2.337980   20.654495    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501240    7.016464   19.571395    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041917    8.908701   19.570479    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327919    4.858914   19.543809    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112450    6.779323   20.476340    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:49  -7.16   +inf  -270.417098    2             
iter:   2  14:14:53  -7.06  -4.54  -270.417038    2             
iter:   3  14:15:56  -8.01  -4.60  -270.417045    2             

Converged after 3 iterations.

Dipole moment: (38.529029, -5.076109, 0.075938) |e|*Ang

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

Kinetic:       -608.454216
Potential:     +455.437529
External:        +0.000000
XC:            -128.096642
Entropy (-ST):   -0.517271
Local:          +10.954920
--------------------------
Free energy:   -270.675681
Extrapolated:  -270.417045

Fermi level: -2.26268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52376    0.23289
  0   296     -2.48638    0.22588
  0   297     -2.34960    0.17614
  0   298     -2.02977    0.02219

  1   295     -2.59507    0.24131
  1   296     -2.54113    0.23546
  1   297     -2.43194    0.21114
  1   298     -2.37071    0.18664



Forces in eV/Ang:
  0 Cu    0.00215   -0.00053    0.03700
  1 Cu   -0.00642   -0.00110    0.04608
  2 Cu   -0.00138   -0.00400    0.03799
  3 Cu    0.00363   -0.00041    0.02741
  4 Cu   -0.00047   -0.02778   -0.09332
  5 Cu    0.00760    0.01936    0.04797
  6 Cu    0.00641   -0.03028   -0.05023
  7 Cu   -0.00348   -0.00935   -0.06856
  8 Cu   -0.00151    0.00134   -0.00080
  9 Cu    0.00135    0.00113   -0.00304
 10 Cu    0.00080    0.00244    0.00151
 11 Cu   -0.00309    0.00229   -0.00715
 12 Cu   -0.00698    0.01652   -0.01357
 13 Cu   -0.00432    0.00654    0.00263
 14 Cu   -0.00588    0.00535   -0.00446
 15 Cu   -0.00485    0.00451   -0.00007
 16 Cu   -0.00005    0.00267    0.04665
 17 Cu    0.00995    0.00001    0.03734
 18 Cu    0.00513    0.00078    0.03536
 19 Cu   -0.00696   -0.00059    0.03884
 20 Cu   -0.00140   -0.05089   -0.02818
 21 Cu    0.00973    0.00708   -0.07279
 22 Cu   -0.01382    0.00316   -0.07568
 23 Cu    0.00109    0.00284   -0.00109
 24 Cu    0.00032    0.00312   -0.00140
 25 Cu    0.00071    0.00319   -0.00338
 26 Cu    0.00101    0.00171   -0.00201
 27 Cu   -0.00013    0.00355   -0.00108
 28 Cu   -0.00005    0.00422   -0.00132
 29 Cu   -0.00158    0.00801   -0.00273
 30 Cu    0.00077    0.00044    0.04694
 31 Cu    0.00387   -0.00051    0.04528
 32 Cu    0.01893    0.00402   -0.07868
 33 Cu    0.00935   -0.02885   -0.08678
 34 Cu   -0.00107    0.00187   -0.00226
 35 Cu   -0.00048    0.00088    0.00008
 36 Cu   -0.00213    0.00545   -0.00386
 37 Cu   -0.00199    0.00648    0.01023
 38 Cu   -0.00323    0.00476    0.03868
 39 Cu   -0.00200    0.00474    0.05203
 40 Cu   -0.00049   -0.00951   -0.09056
 41 Cu    0.01750   -0.01623   -0.07824
 42 Cu    0.01677   -0.00177   -0.04924
 43 Cu    0.00228    0.00309   -0.00291
 44 Cu    0.00047    0.00225    0.00030
 45 Cu   -0.00015    0.00714   -0.00129
 46 Cu   -0.00042    0.00674    0.00057
 47 Cu   -0.00129    0.00440    0.00261
 48 H     0.02504    0.01169    0.01513
 49 H    -0.12652   -0.02914   -0.04974
 50 H     0.01716    0.01813   -0.00845
 51 H    -0.00133    0.00904    0.00050
 52 H     0.00502    0.00848    0.00287
 53 H    -0.00608   -0.00221   -0.00233
 54 H     0.00615    0.00014    0.00058
 55 H     0.01544    0.00682   -0.00042
 56 H     0.00169    0.00734    0.00119
 57 H     0.00841    0.01322    0.00281
 58 H     0.00436    0.00338   -0.00088
 59 H     0.00029    0.00560    0.00379
 60 H     0.00289    0.00626   -0.00057
 61 H     0.00575    0.00327    0.00190
 62 H     0.00026    0.00473   -0.00008
 63 H    -0.00376    0.00980    0.00380
 64 H    -0.00357   -0.00042    0.00107
 65 H     0.00579    0.00029    0.00561
 66 O     0.01547    0.02655    0.00606
 67 O     0.00147    0.02616    0.00256
 68 O    -0.00677    0.00593    0.00721
 69 O     0.01745    0.00133   -0.00731
 70 O     0.01235    0.01329    0.00063
 71 O     0.00418    0.01796    0.00280
 72 O     0.00505    0.00105    0.00022
 73 O     0.00333    0.00471    0.00367

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158349    1.471990   14.204192    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456344    3.682500   14.176265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759240    1.472639   14.202302    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025162    3.686854   14.181710    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313130    4.422707   16.330305    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037019    2.190911   16.343427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727482    4.426985   16.252739    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469594    2.185235   16.278111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741865    5.920763   14.189040    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027350    8.139935   14.184993    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306527    5.897462   14.207220    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592373    8.143679   14.177638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603630    6.636996   16.265904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313823    8.836586   16.286451    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027752    6.638111   16.298433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312662    1.457902   14.193379    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594590    3.687349   14.182414    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193646    4.429498   16.240069    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620777    2.182032   16.340348    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169611    5.919589   14.178583    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455523    8.139030   14.175021    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746666    8.867958   16.259462    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457810    6.651289   16.287915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172285    8.861104   16.256515    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435827    1.876023   19.797876    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353676    2.951429   17.227922    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723844    2.584687   20.044348    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999918    4.683373   19.665057    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174644    4.563639   18.592296    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757080    3.978790   19.691833    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361338    4.900361   18.539736    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754540    1.528910   20.263697    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658964    3.105895   20.299098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373567    6.166971   19.673149    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356432    7.066656   18.574643    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106064    6.831088   20.133429    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024164    8.996976   19.650337    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203190    8.940856   18.578577    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815774    8.454218   19.709730    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327660    9.388862   18.561001    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659441    5.910603   20.083552    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615690    7.633686   20.095918    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645272    2.721067   19.621283    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020538    4.633525   19.581622    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373984    0.379973   19.560524    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186294    2.338026   20.654464    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501328    7.016573   19.571391    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041928    8.908830   19.570501    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327935    4.858856   19.543790    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112462    6.779330   20.476349    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:55  -6.77   +inf  -270.417082    2             
iter:   2  14:21:58  -7.29  -4.60  -270.417030    2             
iter:   3  14:23:02  -7.93  -4.75  -270.417038    2             

Converged after 3 iterations.

Dipole moment: (38.527049, -5.087394, 0.075511) |e|*Ang

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

Kinetic:       -608.427559
Potential:     +455.413573
External:        +0.000000
XC:            -128.099146
Entropy (-ST):   -0.517264
Local:          +10.954725
--------------------------
Free energy:   -270.675670
Extrapolated:  -270.417038

Fermi level: -2.26258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52366    0.23289
  0   296     -2.48628    0.22588
  0   297     -2.34946    0.17612
  0   298     -2.02974    0.02220

  1   295     -2.59496    0.24131
  1   296     -2.54105    0.23546
  1   297     -2.43191    0.21116
  1   298     -2.37064    0.18665



Forces in eV/Ang:
  0 Cu    0.00220   -0.00093    0.03833
  1 Cu   -0.00632   -0.00104    0.04729
  2 Cu   -0.00141   -0.00445    0.03931
  3 Cu    0.00369   -0.00037    0.02847
  4 Cu   -0.00034   -0.02712   -0.09296
  5 Cu    0.00771    0.01887    0.04829
  6 Cu    0.00627   -0.02964   -0.04992
  7 Cu   -0.00343   -0.00992   -0.06823
  8 Cu   -0.00171    0.00107   -0.00075
  9 Cu    0.00146    0.00232   -0.00316
 10 Cu    0.00126    0.00209    0.00165
 11 Cu   -0.00299    0.00323   -0.00718
 12 Cu   -0.00702    0.01770   -0.01293
 13 Cu   -0.00446    0.00609    0.00352
 14 Cu   -0.00548    0.00641   -0.00337
 15 Cu   -0.00444    0.00454    0.00108
 16 Cu   -0.00005    0.00310    0.04818
 17 Cu    0.00984   -0.00005    0.03895
 18 Cu    0.00524    0.00119    0.03699
 19 Cu   -0.00684   -0.00064    0.04046
 20 Cu   -0.00149   -0.05150   -0.02772
 21 Cu    0.00978    0.00757   -0.07222
 22 Cu   -0.01396    0.00371   -0.07522
 23 Cu    0.00121    0.00307   -0.00092
 24 Cu    0.00041    0.00227   -0.00091
 25 Cu    0.00062    0.00355   -0.00321
 26 Cu    0.00079    0.00074   -0.00153
 27 Cu   -0.00020    0.00349   -0.00006
 28 Cu   -0.00033    0.00322   -0.00005
 29 Cu   -0.00155    0.00818   -0.00163
 30 Cu    0.00074    0.00005    0.04818
 31 Cu    0.00374   -0.00044    0.04650
 32 Cu    0.01875    0.00343   -0.07849
 33 Cu    0.00933   -0.02818   -0.08659
 34 Cu   -0.00121    0.00146   -0.00212
 35 Cu   -0.00062    0.00192   -0.00001
 36 Cu   -0.00230    0.00675   -0.00308
 37 Cu   -0.00261    0.00656    0.01124
 38 Cu   -0.00333    0.00521    0.04026
 39 Cu   -0.00202    0.00468    0.05370
 40 Cu   -0.00055   -0.01017   -0.09008
 41 Cu    0.01763   -0.01690   -0.07762
 42 Cu    0.01686   -0.00127   -0.04871
 43 Cu    0.00217    0.00330   -0.00261
 44 Cu    0.00065    0.00118    0.00044
 45 Cu    0.00042    0.00611    0.00014
 46 Cu   -0.00028    0.00665    0.00150
 47 Cu   -0.00138    0.00321    0.00401
 48 H     0.02765    0.00728    0.01596
 49 H    -0.12661   -0.02899   -0.04960
 50 H     0.01889    0.01847   -0.00915
 51 H    -0.00046    0.00930    0.00040
 52 H     0.00512    0.00874    0.00285
 53 H    -0.00568   -0.00210   -0.00228
 54 H     0.00624    0.00028   -0.00014
 55 H     0.01571    0.00741   -0.00024
 56 H     0.00027    0.00941    0.00023
 57 H     0.00855    0.01343    0.00270
 58 H     0.00449    0.00356   -0.00113
 59 H     0.00018    0.00561    0.00383
 60 H     0.00215    0.00666   -0.00057
 61 H     0.00572    0.00346    0.00171
 62 H     0.00082    0.00589   -0.00024
 63 H    -0.00369    0.00975    0.00363
 64 H    -0.00348   -0.00027    0.00092
 65 H     0.00592    0.00021    0.00579
 66 O     0.00924    0.03123    0.00542
 67 O     0.00133    0.02557    0.00362
 68 O    -0.00693    0.00495    0.00830
 69 O     0.01796   -0.00259   -0.00734
 70 O     0.01300    0.01269    0.00032
 71 O     0.00466    0.01872    0.00205
 72 O     0.00469    0.00103   -0.00025
 73 O     0.00345    0.00581    0.00373

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158352    1.471973   14.204154    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456341    3.682500   14.176247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759247    1.472638   14.202316    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025145    3.686852   14.181706    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313135    4.422692   16.330345    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037067    2.190933   16.343512    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727459    4.426975   16.252736    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469617    2.185231   16.278125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741865    5.920762   14.189034    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027335    8.139924   14.184992    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306525    5.897447   14.207225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592358    8.143668   14.177623    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603606    6.636993   16.265918    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313793    8.836583   16.286458    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027745    6.638097   16.298434    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312628    1.457896   14.193358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594574    3.687353   14.182385    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193622    4.429499   16.240059    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620816    2.181998   16.340307    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169615    5.919599   14.178573    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455529    8.139022   14.175026    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746660    8.867973   16.259484    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457793    6.651297   16.287938    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172272    8.861085   16.256526    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435755    1.876119   19.797608    ( 0.0000,  0.0000,  0.0000)
  49 H      6.353869    2.951422   17.227996    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723744    2.584734   20.044267    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999925    4.683335   19.665038    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174744    4.563619   18.592329    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756937    3.978746   19.691747    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361423    4.900325   18.539729    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754601    1.528901   20.263722    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658968    3.105892   20.299149    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373641    6.167100   19.673177    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356492    7.066703   18.574642    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106053    6.831136   20.133447    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024196    8.997076   19.650369    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203211    8.940906   18.578601    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815746    8.454280   19.709705    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327774    9.388778   18.560941    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659406    5.910577   20.083550    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615721    7.633666   20.095954    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645272    2.721207   19.621322    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020578    4.633694   19.581626    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373891    0.380096   19.560489    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186368    2.338057   20.654428    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501441    7.016709   19.571388    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041946    8.908994   19.570529    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327955    4.858788   19.543765    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112477    6.779344   20.476360    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:54  -5.85   +inf  -270.417358    2             
iter:   2  14:26:58  -5.91  -3.95  -270.417343    2             
iter:   3  14:28:01  -6.71  -4.08  -270.417029    2             
iter:   4  14:29:05  -7.09  -4.78  -270.417014    2             
iter:   5  14:30:08  -7.68  -5.00  -270.417019    2             

Converged after 5 iterations.

Dipole moment: (38.527231, -5.099997, 0.075964) |e|*Ang

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

Kinetic:       -608.465648
Potential:     +455.448562
External:        +0.000000
XC:            -128.095444
Entropy (-ST):   -0.517270
Local:          +10.954146
--------------------------
Free energy:   -270.675654
Extrapolated:  -270.417019

Fermi level: -2.26259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52367    0.23289
  0   296     -2.48631    0.22588
  0   297     -2.34951    0.17615
  0   298     -2.02969    0.02219

  1   295     -2.59498    0.24131
  1   296     -2.54106    0.23546
  1   297     -2.43189    0.21115
  1   298     -2.37061    0.18663



Forces in eV/Ang:
  0 Cu    0.00220   -0.00059    0.03687
  1 Cu   -0.00643   -0.00096    0.04588
  2 Cu   -0.00137   -0.00407    0.03784
  3 Cu    0.00370   -0.00026    0.02713
  4 Cu   -0.00037   -0.02766   -0.09305
  5 Cu    0.00773    0.01925    0.04826
  6 Cu    0.00627   -0.03016   -0.05000
  7 Cu   -0.00351   -0.00949   -0.06825
  8 Cu   -0.00166    0.00136    0.00005
  9 Cu    0.00123    0.00138   -0.00229
 10 Cu    0.00086    0.00238    0.00194
 11 Cu   -0.00286    0.00246   -0.00637
 12 Cu   -0.00709    0.01679   -0.01382
 13 Cu   -0.00427    0.00667    0.00222
 14 Cu   -0.00561    0.00575   -0.00444
 15 Cu   -0.00496    0.00476   -0.00037
 16 Cu   -0.00010    0.00274    0.04643
 17 Cu    0.00989   -0.00013    0.03716
 18 Cu    0.00519    0.00083    0.03516
 19 Cu   -0.00696   -0.00073    0.03869
 20 Cu   -0.00154   -0.05104   -0.02777
 21 Cu    0.00972    0.00715   -0.07239
 22 Cu   -0.01390    0.00327   -0.07539
 23 Cu    0.00103    0.00283   -0.00042
 24 Cu    0.00040    0.00294   -0.00086
 25 Cu    0.00060    0.00330   -0.00287
 26 Cu    0.00100    0.00170   -0.00124
 27 Cu    0.00000    0.00342   -0.00113
 28 Cu    0.00013    0.00404   -0.00152
 29 Cu   -0.00178    0.00789   -0.00265
 30 Cu    0.00071    0.00040    0.04678
 31 Cu    0.00382   -0.00037    0.04504
 32 Cu    0.01879    0.00391   -0.07840
 33 Cu    0.00934   -0.02870   -0.08662
 34 Cu   -0.00075    0.00189   -0.00148
 35 Cu   -0.00047    0.00088    0.00090
 36 Cu   -0.00201    0.00572   -0.00388
 37 Cu   -0.00225    0.00676    0.00988
 38 Cu   -0.00322    0.00482    0.03844
 39 Cu   -0.00196    0.00459    0.05188
 40 Cu   -0.00044   -0.00964   -0.09014
 41 Cu    0.01755   -0.01641   -0.07780
 42 Cu    0.01688   -0.00166   -0.04894
 43 Cu    0.00227    0.00301   -0.00209
 44 Cu    0.00045    0.00208    0.00080
 45 Cu   -0.00005    0.00662   -0.00132
 46 Cu   -0.00023    0.00646    0.00046
 47 Cu   -0.00129    0.00418    0.00219
 48 H     0.02856    0.00568    0.01674
 49 H    -0.12695   -0.02906   -0.05001
 50 H     0.02080    0.01898   -0.00969
 51 H    -0.00077    0.00966    0.00040
 52 H     0.00510    0.00890    0.00210
 53 H    -0.00486   -0.00141   -0.00219
 54 H     0.00605    0.00035   -0.00012
 55 H     0.01606    0.00815    0.00007
 56 H     0.00017    0.00960    0.00008
 57 H     0.00881    0.01290    0.00263
 58 H     0.00456    0.00355   -0.00109
 59 H     0.00059    0.00553    0.00377
 60 H     0.00198    0.00683   -0.00057
 61 H     0.00557    0.00364    0.00184
 62 H     0.00082    0.00602   -0.00009
 63 H    -0.00385    0.01002    0.00299
 64 H    -0.00319    0.00019    0.00088
 65 H     0.00569    0.00086    0.00575
 66 O     0.00301    0.03602    0.00567
 67 O     0.00037    0.02514    0.00432
 68 O    -0.00705    0.00333    0.00918
 69 O     0.01853   -0.00529   -0.00619
 70 O     0.01149    0.01200    0.00111
 71 O     0.00499    0.01677    0.00272
 72 O     0.00446    0.00134    0.00135
 73 O     0.00309    0.00443    0.00351

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158355    1.471952   14.204109    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456335    3.682500   14.176226    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759256    1.472636   14.202334    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025124    3.686849   14.181704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313141    4.422673   16.330394    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037127    2.190961   16.343615    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727432    4.426963   16.252730    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469645    2.185226   16.278141    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741864    5.920760   14.189028    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027317    8.139909   14.184992    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306522    5.897429   14.207234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592340    8.143656   14.177606    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603577    6.636990   16.265933    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313758    8.836579   16.286464    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027735    6.638079   16.298434    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312587    1.457890   14.193335    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594554    3.687355   14.182353    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193593    4.429500   16.240046    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620864    2.181958   16.340255    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169621    5.919611   14.178561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455536    8.139013   14.175032    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746653    8.867991   16.259510    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457772    6.651305   16.287964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172256    8.861061   16.256535    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435686    1.876203   19.797284    ( 0.0000,  0.0000,  0.0000)
  49 H      6.354108    2.951414   17.228088    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723638    2.584795   20.044159    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999936    4.683290   19.665015    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174869    4.563595   18.592365    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756764    3.978692   19.691639    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361529    4.900283   18.539717    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754681    1.528900   20.263757    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658962    3.105902   20.299206    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373734    6.167260   19.673211    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356566    7.066762   18.574639    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106041    6.831195   20.133468    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024230    8.997201   19.650409    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203238    8.940970   18.578631    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815715    8.454366   19.709671    ( 0.0000,  0.0000,  0.0000)
  63 H      1.327916    9.388677   18.560861    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659365    5.910546   20.083546    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615759    7.633644   20.095999    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645221    2.721424   19.621366    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020622    4.633901   19.581639    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373774    0.380233   19.560456    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186466    2.338063   20.654389    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501583    7.016872   19.571389    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041971    8.909195   19.570565    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327979    4.858707   19.543738    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112497    6.779365   20.476374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:55  -6.46   +inf  -270.417092    2             
iter:   2  14:32:59  -6.26  -4.14  -270.417165    2             
iter:   3  14:34:02  -7.24  -4.22  -270.417004    2             
iter:   4  14:35:05  -8.00  -4.96  -270.416998    2             

Converged after 4 iterations.

Dipole moment: (38.530531, -5.116271, 0.075898) |e|*Ang

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

Kinetic:       -608.443751
Potential:     +455.427987
External:        +0.000000
XC:            -128.096347
Entropy (-ST):   -0.517280
Local:          +10.953753
--------------------------
Free energy:   -270.675638
Extrapolated:  -270.416998

Fermi level: -2.26259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52367    0.23289
  0   296     -2.48631    0.22588
  0   297     -2.34952    0.17615
  0   298     -2.02968    0.02218

  1   295     -2.59499    0.24131
  1   296     -2.54107    0.23546
  1   297     -2.43188    0.21115
  1   298     -2.37059    0.18662



Forces in eV/Ang:
  0 Cu    0.00216   -0.00049    0.03744
  1 Cu   -0.00633   -0.00136    0.04662
  2 Cu   -0.00144   -0.00395    0.03851
  3 Cu    0.00358   -0.00069    0.02793
  4 Cu   -0.00046   -0.02788   -0.09372
  5 Cu    0.00767    0.01930    0.04735
  6 Cu    0.00634   -0.03029   -0.05087
  7 Cu   -0.00353   -0.00945   -0.06915
  8 Cu   -0.00144    0.00144   -0.00039
  9 Cu    0.00118    0.00110   -0.00306
 10 Cu    0.00087    0.00236    0.00152
 11 Cu   -0.00284    0.00225   -0.00709
 12 Cu   -0.00688    0.01698   -0.01295
 13 Cu   -0.00513    0.00548    0.00313
 14 Cu   -0.00545    0.00538   -0.00323
 15 Cu   -0.00449    0.00419    0.00097
 16 Cu    0.00001    0.00260    0.04732
 17 Cu    0.00993    0.00029    0.03800
 18 Cu    0.00516    0.00072    0.03605
 19 Cu   -0.00689   -0.00031    0.03945
 20 Cu   -0.00143   -0.05092   -0.02868
 21 Cu    0.00981    0.00710   -0.07310
 22 Cu   -0.01385    0.00328   -0.07615
 23 Cu    0.00103    0.00286   -0.00123
 24 Cu    0.00050    0.00325   -0.00124
 25 Cu    0.00077    0.00344   -0.00354
 26 Cu    0.00099    0.00176   -0.00164
 27 Cu   -0.00006    0.00379   -0.00007
 28 Cu   -0.00001    0.00415    0.00001
 29 Cu   -0.00147    0.00848   -0.00143
 30 Cu    0.00081    0.00051    0.04739
 31 Cu    0.00385   -0.00077    0.04584
 32 Cu    0.01885    0.00396   -0.07954
 33 Cu    0.00933   -0.02886   -0.08755
 34 Cu   -0.00076    0.00173   -0.00186
 35 Cu   -0.00032    0.00094    0.00011
 36 Cu   -0.00203    0.00562   -0.00294
 37 Cu   -0.00259    0.00661    0.01147
 38 Cu   -0.00331    0.00470    0.03942
 39 Cu   -0.00206    0.00502    0.05269
 40 Cu   -0.00052   -0.00942   -0.09109
 41 Cu    0.01748   -0.01621   -0.07872
 42 Cu    0.01674   -0.00175   -0.04967
 43 Cu    0.00199    0.00296   -0.00281
 44 Cu    0.00045    0.00242    0.00020
 45 Cu    0.00030    0.00709    0.00017
 46 Cu   -0.00029    0.00689    0.00144
 47 Cu   -0.00119    0.00436    0.00371
 48 H     0.02821    0.00613    0.01606
 49 H    -0.12696   -0.02915   -0.04990
 50 H     0.02022    0.01935   -0.00949
 51 H    -0.00020    0.01004    0.00039
 52 H     0.00528    0.00918    0.00268
 53 H    -0.00468   -0.00130   -0.00212
 54 H     0.00625    0.00037   -0.00062
 55 H     0.01564    0.00710   -0.00051
 56 H     0.00059    0.00911    0.00036
 57 H     0.00926    0.01313    0.00261
 58 H     0.00498    0.00393   -0.00095
 59 H     0.00044    0.00570    0.00397
 60 H     0.00177    0.00755   -0.00055
 61 H     0.00554    0.00421    0.00170
 62 H     0.00047    0.00619   -0.00000
 63 H    -0.00363    0.00985    0.00330
 64 H    -0.00306    0.00048    0.00080
 65 H     0.00590    0.00102    0.00604
 66 O     0.00203    0.03718    0.00275
 67 O     0.00142    0.02504    0.00540
 68 O    -0.00696    0.00345    0.00983
 69 O     0.01853   -0.00578   -0.00618
 70 O     0.01395    0.01213    0.00106
 71 O     0.00485    0.01925    0.00208
 72 O     0.00533    0.00205    0.00019
 73 O     0.00362    0.00672    0.00377

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158360    1.471927   14.204056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456328    3.682499   14.176201    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759267    1.472635   14.202356    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025100    3.686844   14.181703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313150    4.422649   16.330454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037199    2.190992   16.343741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727399    4.426947   16.252724    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469680    2.185220   16.278161    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741863    5.920758   14.189020    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027295    8.139893   14.184992    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306519    5.897407   14.207243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592318    8.143642   14.177585    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603542    6.636987   16.265953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313714    8.836575   16.286474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027723    6.638058   16.298436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312538    1.457882   14.193307    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594531    3.687357   14.182315    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193558    4.429501   16.240031    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620922    2.181910   16.340193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169627    5.919624   14.178548    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455544    8.139003   14.175040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746644    8.868013   16.259544    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457747    6.651316   16.287997    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172237    8.861033   16.256548    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435620    1.876274   19.796889    ( 0.0000,  0.0000,  0.0000)
  49 H      6.354402    2.951402   17.228202    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723525    2.584875   20.044017    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999954    4.683237   19.664985    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175023    4.563565   18.592408    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756555    3.978629   19.691505    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361659    4.900231   18.539699    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754784    1.528905   20.263803    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658946    3.105928   20.299270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373852    6.167458   19.673252    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356660    7.066836   18.574632    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106026    6.831269   20.133495    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024267    8.997360   19.650458    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203269    8.941052   18.578666    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815679    8.454479   19.709630    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328090    9.388552   18.560757    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659316    5.910509   20.083540    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615806    7.633617   20.096055    ( 0.0000,  0.0000,  0.0000)
  66 O      7.645103    2.721738   19.621404    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020677    4.634154   19.581664    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373627    0.380390   19.560425    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186596    2.338038   20.654345    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501765    7.017071   19.571393    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042005    8.909448   19.570610    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328011    4.858612   19.543706    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112522    6.779399   20.476391    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:05  -6.69   +inf  -270.417005    2             
iter:   2  14:39:08  -7.62  -4.64  -270.416994    2             
iter:   3  14:40:12  -7.95  -4.84  -270.416975    2             

Converged after 3 iterations.

Dipole moment: (38.537703, -5.138210, 0.076772) |e|*Ang

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

Kinetic:       -608.502455
Potential:     +455.480098
External:        +0.000000
XC:            -128.089030
Entropy (-ST):   -0.517289
Local:          +10.953056
--------------------------
Free energy:   -270.675620
Extrapolated:  -270.416975

Fermi level: -2.26238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52350    0.23290
  0   296     -2.48613    0.22589
  0   297     -2.34931    0.17615
  0   298     -2.02945    0.02218

  1   295     -2.59474    0.24131
  1   296     -2.54084    0.23546
  1   297     -2.43161    0.21113
  1   298     -2.37033    0.18660



Forces in eV/Ang:
  0 Cu    0.00215   -0.00091    0.03577
  1 Cu   -0.00644   -0.00073    0.04479
  2 Cu   -0.00132   -0.00435    0.03683
  3 Cu    0.00371   -0.00004    0.02603
  4 Cu   -0.00042   -0.02736   -0.09357
  5 Cu    0.00779    0.01903    0.04789
  6 Cu    0.00625   -0.02982   -0.05056
  7 Cu   -0.00361   -0.00975   -0.06882
  8 Cu   -0.00179    0.00173   -0.00018
  9 Cu    0.00091    0.00173   -0.00298
 10 Cu    0.00077    0.00259    0.00086
 11 Cu   -0.00260    0.00284   -0.00710
 12 Cu   -0.00681    0.01676   -0.01538
 13 Cu   -0.00441    0.00662    0.00016
 14 Cu   -0.00550    0.00628   -0.00634
 15 Cu   -0.00515    0.00501   -0.00257
 16 Cu   -0.00012    0.00303    0.04535
 17 Cu    0.00990   -0.00037    0.03618
 18 Cu    0.00516    0.00114    0.03411
 19 Cu   -0.00698   -0.00099    0.03775
 20 Cu   -0.00160   -0.05142   -0.02827
 21 Cu    0.00967    0.00733   -0.07293
 22 Cu   -0.01385    0.00351   -0.07603
 23 Cu    0.00083    0.00288   -0.00134
 24 Cu    0.00055    0.00262   -0.00198
 25 Cu    0.00063    0.00334   -0.00382
 26 Cu    0.00121    0.00161   -0.00201
 27 Cu    0.00031    0.00313   -0.00314
 28 Cu    0.00058    0.00369   -0.00346
 29 Cu   -0.00181    0.00762   -0.00447
 30 Cu    0.00070    0.00008    0.04572
 31 Cu    0.00383   -0.00013    0.04389
 32 Cu    0.01878    0.00376   -0.07897
 33 Cu    0.00933   -0.02837   -0.08730
 34 Cu   -0.00008    0.00196   -0.00208
 35 Cu   -0.00014    0.00109    0.00041
 36 Cu   -0.00175    0.00598   -0.00558
 37 Cu   -0.00319    0.00792    0.00875
 38 Cu   -0.00318    0.00512    0.03738
 39 Cu   -0.00193    0.00434    0.05090
 40 Cu   -0.00040   -0.00989   -0.09072
 41 Cu    0.01750   -0.01678   -0.07843
 42 Cu    0.01688   -0.00147   -0.04953
 43 Cu    0.00221    0.00285   -0.00281
 44 Cu    0.00028    0.00172   -0.00037
 45 Cu    0.00000    0.00611   -0.00337
 46 Cu   -0.00011    0.00594   -0.00159
 47 Cu   -0.00121    0.00409   -0.00032
 48 H     0.02505    0.01119    0.01451
 49 H    -0.12699   -0.02904   -0.05024
 50 H     0.01870    0.02007   -0.00879
 51 H    -0.00102    0.01066    0.00046
 52 H     0.00551    0.00958    0.00261
 53 H    -0.00423   -0.00020   -0.00214
 54 H     0.00635    0.00043   -0.00026
 55 H     0.01513    0.00558   -0.00110
 56 H     0.00277    0.00618    0.00188
 57 H     0.01010    0.01272    0.00260
 58 H     0.00550    0.00408   -0.00059
 59 H     0.00077    0.00585    0.00405
 60 H     0.00244    0.00814   -0.00043
 61 H     0.00547    0.00469    0.00203
 62 H    -0.00080    0.00497    0.00048
 63 H    -0.00339    0.00958    0.00347
 64 H    -0.00276    0.00118    0.00078
 65 H     0.00581    0.00184    0.00612
 66 O     0.00280    0.03710    0.00040
 67 O     0.00213    0.02512    0.00613
 68 O    -0.00683    0.00336    0.01091
 69 O     0.01830   -0.00395   -0.00501
 70 O     0.01503    0.01232    0.00219
 71 O     0.00399    0.01963    0.00332
 72 O     0.00680    0.00354    0.00117
 73 O     0.00387    0.00750    0.00355

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158365    1.471898   14.203993    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456318    3.682498   14.176170    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759280    1.472633   14.202380    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025072    3.686839   14.181701    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313161    4.422618   16.330521    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037287    2.191031   16.343887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727360    4.426931   16.252709    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469722    2.185214   16.278174    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741861    5.920756   14.189010    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027269    8.139871   14.184989    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306514    5.897379   14.207253    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592292    8.143625   14.177560    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603502    6.636981   16.265967    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313664    8.836570   16.286475    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027708    6.638031   16.298429    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312482    1.457873   14.193273    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594503    3.687359   14.182269    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193516    4.429501   16.240005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.620989    2.181855   16.340110    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169634    5.919640   14.178532    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455554    8.138990   14.175048    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746634    8.868038   16.259575    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457717    6.651326   16.288029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172214    8.860999   16.256551    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435546    1.876347   19.796402    ( 0.0000,  0.0000,  0.0000)
  49 H      6.354763    2.951385   17.228341    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723396    2.584980   20.043837    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999977    4.683176   19.664948    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175216    4.563530   18.592457    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756303    3.978557   19.691341    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361821    4.900171   18.539673    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754912    1.528913   20.263860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658925    3.105962   20.299348    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374002    6.167700   19.673302    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356779    7.066930   18.574624    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106009    6.831360   20.133529    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024310    8.997561   19.650518    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203307    8.941158   18.578711    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815634    8.454623   19.709579    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328306    9.388398   18.560626    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659257    5.910467   20.083531    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615864    7.633587   20.096127    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644909    2.722168   19.621429    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020746    4.634462   19.581708    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373445    0.380568   19.560401    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186763    2.337979   20.654301    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502000    7.017314   19.571405    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042047    8.909766   19.570669    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328058    4.858507   19.543671    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112555    6.779452   20.476410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:42:57  -5.70   +inf  -270.418270    2             
iter:   2  14:44:01  -5.38  -3.70  -270.417555    2             
iter:   3  14:45:04  -6.31  -3.79  -270.416952    2             
iter:   4  14:46:07  -7.52  -4.73  -270.416956    2             

Converged after 4 iterations.

Dipole moment: (38.549667, -5.165365, 0.075497) |e|*Ang

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

Kinetic:       -608.460290
Potential:     +455.439807
External:        +0.000000
XC:            -128.090361
Entropy (-ST):   -0.517268
Local:          +10.952522
--------------------------
Free energy:   -270.675590
Extrapolated:  -270.416956

Fermi level: -2.26242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52350    0.23289
  0   296     -2.48616    0.22589
  0   297     -2.34935    0.17615
  0   298     -2.02954    0.02219

  1   295     -2.59479    0.24131
  1   296     -2.54090    0.23546
  1   297     -2.43184    0.21120
  1   298     -2.37044    0.18663



Forces in eV/Ang:
  0 Cu    0.00209   -0.00066    0.03904
  1 Cu   -0.00632   -0.00140    0.04816
  2 Cu   -0.00145   -0.00411    0.04010
  3 Cu    0.00349   -0.00072    0.02949
  4 Cu   -0.00053   -0.02785   -0.09284
  5 Cu    0.00771    0.01903    0.04806
  6 Cu    0.00633   -0.03017   -0.05014
  7 Cu   -0.00361   -0.00975   -0.06838
  8 Cu   -0.00146    0.00146    0.00050
  9 Cu    0.00087    0.00112   -0.00249
 10 Cu    0.00067    0.00223    0.00172
 11 Cu   -0.00250    0.00230   -0.00648
 12 Cu   -0.00703    0.01716   -0.01334
 13 Cu   -0.00550    0.00525    0.00265
 14 Cu   -0.00506    0.00552   -0.00287
 15 Cu   -0.00474    0.00413    0.00095
 16 Cu    0.00010    0.00280    0.04890
 17 Cu    0.01000    0.00032    0.03954
 18 Cu    0.00510    0.00091    0.03763
 19 Cu   -0.00687   -0.00027    0.04100
 20 Cu   -0.00141   -0.05107   -0.02795
 21 Cu    0.00986    0.00727   -0.07231
 22 Cu   -0.01378    0.00354   -0.07546
 23 Cu    0.00084    0.00292   -0.00094
 24 Cu    0.00069    0.00320   -0.00097
 25 Cu    0.00084    0.00375   -0.00352
 26 Cu    0.00118    0.00182   -0.00105
 27 Cu    0.00018    0.00403   -0.00020
 28 Cu    0.00043    0.00412    0.00001
 29 Cu   -0.00163    0.00867   -0.00118
 30 Cu    0.00090    0.00034    0.04894
 31 Cu    0.00392   -0.00081    0.04737
 32 Cu    0.01883    0.00370   -0.07885
 33 Cu    0.00931   -0.02873   -0.08695
 34 Cu   -0.00012    0.00169   -0.00109
 35 Cu   -0.00007    0.00086    0.00073
 36 Cu   -0.00170    0.00556   -0.00295
 37 Cu   -0.00278    0.00671    0.01142
 38 Cu   -0.00334    0.00488    0.04101
 39 Cu   -0.00214    0.00507    0.05424
 40 Cu   -0.00048   -0.00948   -0.09029
 41 Cu    0.01736   -0.01632   -0.07796
 42 Cu    0.01663   -0.00153   -0.04906
 43 Cu    0.00182    0.00288   -0.00238
 44 Cu    0.00022    0.00246    0.00037
 45 Cu    0.00026    0.00672    0.00042
 46 Cu   -0.00010    0.00686    0.00127
 47 Cu   -0.00105    0.00458    0.00353
 48 H     0.02038    0.01913    0.01286
 49 H    -0.12759   -0.02913   -0.05036
 50 H     0.01533    0.02018   -0.00676
 51 H    -0.00040    0.01122    0.00060
 52 H     0.00527    0.01003    0.00457
 53 H    -0.00351    0.00063   -0.00170
 54 H     0.00627    0.00067   -0.00052
 55 H     0.01326    0.00253   -0.00280
 56 H     0.00537    0.00263    0.00356
 57 H     0.01068    0.01207    0.00252
 58 H     0.00588    0.00427    0.00051
 59 H     0.00102    0.00592    0.00408
 60 H     0.00245    0.00865   -0.00048
 61 H     0.00521    0.00514    0.00206
 62 H    -0.00197    0.00384    0.00099
 63 H    -0.00334    0.00957    0.00571
 64 H    -0.00217    0.00226    0.00097
 65 H     0.00562    0.00276    0.00608
 66 O     0.01029    0.02843    0.00003
 67 O     0.00247    0.02313    0.00540
 68 O    -0.00494    0.00691    0.00801
 69 O     0.01512    0.00342   -0.00570
 70 O     0.01297    0.01137   -0.00019
 71 O     0.00330    0.01863    0.00096
 72 O     0.00560    0.00256   -0.00005
 73 O     0.00358    0.00588    0.00334

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158372    1.471862   14.203920    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456303    3.682496   14.176135    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759295    1.472631   14.202411    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025040    3.686831   14.181702    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313174    4.422581   16.330605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037393    2.191075   16.344068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727314    4.426909   16.252695    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469773    2.185204   16.278194    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741857    5.920753   14.188999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027239    8.139846   14.184987    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306510    5.897347   14.207266    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592261    8.143607   14.177532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603453    6.636976   16.265989    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313605    8.836563   16.286482    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027689    6.637999   16.298427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312417    1.457862   14.193236    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594471    3.687360   14.182215    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193468    4.429501   16.239976    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621071    2.181787   16.340012    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169642    5.919659   14.178514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455565    8.138977   14.175057    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746621    8.868067   16.259620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457682    6.651340   16.288070    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172187    8.860958   16.256558    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435441    1.876457   19.795792    ( 0.0000,  0.0000,  0.0000)
  49 H      6.355206    2.951361   17.228513    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723233    2.585116   20.043618    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000009    4.683106   19.664903    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175454    4.563489   18.592523    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756001    3.978480   19.691138    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362021    4.900100   18.539637    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755064    1.528909   20.263924    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658908    3.105990   20.299453    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374196    6.167997   19.673362    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356931    7.067050   18.574617    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105991    6.831473   20.133571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024360    8.997817   19.650594    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203350    8.941296   18.578766    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815570    8.454800   19.709520    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328573    9.388209   18.560469    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659190    5.910424   20.083519    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615935    7.633559   20.096216    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644650    2.722707   19.621434    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020835    4.634829   19.581771    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373228    0.380791   19.560373    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186961    2.337913   20.654253    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502293    7.017608   19.571417    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042095    8.910161   19.570736    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328118    4.858385   19.543625    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112597    6.779521   20.476432    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:02  -5.69   +inf  -270.417855    2             
iter:   2  14:50:06  -5.37  -3.70  -270.417853    2             
iter:   3  14:51:09  -6.31  -3.78  -270.416894    2             
iter:   4  14:52:13  -7.58  -4.83  -270.416899    2             

Converged after 4 iterations.

Dipole moment: (38.565352, -5.199643, 0.076355) |e|*Ang

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

Kinetic:       -608.551555
Potential:     +455.519176
External:        +0.000000
XC:            -128.078267
Entropy (-ST):   -0.517290
Local:          +10.952392
--------------------------
Free energy:   -270.675544
Extrapolated:  -270.416899

Fermi level: -2.26247

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52358    0.23289
  0   296     -2.48625    0.22590
  0   297     -2.34942    0.17616
  0   298     -2.02954    0.02218

  1   295     -2.59485    0.24131
  1   296     -2.54096    0.23546
  1   297     -2.43179    0.21116
  1   298     -2.37041    0.18659



Forces in eV/Ang:
  0 Cu    0.00220   -0.00094    0.03625
  1 Cu   -0.00644   -0.00069    0.04534
  2 Cu   -0.00132   -0.00434    0.03733
  3 Cu    0.00374    0.00000    0.02660
  4 Cu   -0.00035   -0.02740   -0.09294
  5 Cu    0.00795    0.01904    0.04834
  6 Cu    0.00609   -0.02978   -0.05016
  7 Cu   -0.00371   -0.00975   -0.06840
  8 Cu   -0.00169    0.00202    0.00105
  9 Cu    0.00073    0.00165   -0.00198
 10 Cu    0.00063    0.00267    0.00143
 11 Cu   -0.00225    0.00287   -0.00614
 12 Cu   -0.00663    0.01734   -0.01540
 13 Cu   -0.00531    0.00597   -0.00024
 14 Cu   -0.00508    0.00639   -0.00543
 15 Cu   -0.00514    0.00510   -0.00209
 16 Cu   -0.00019    0.00303    0.04592
 17 Cu    0.00988   -0.00039    0.03665
 18 Cu    0.00522    0.00116    0.03462
 19 Cu   -0.00703   -0.00102    0.03822
 20 Cu   -0.00174   -0.05154   -0.02773
 21 Cu    0.00970    0.00722   -0.07229
 22 Cu   -0.01392    0.00350   -0.07549
 23 Cu    0.00076    0.00268   -0.00058
 24 Cu    0.00074    0.00263   -0.00126
 25 Cu    0.00060    0.00345   -0.00325
 26 Cu    0.00129    0.00169   -0.00092
 27 Cu    0.00052    0.00305   -0.00255
 28 Cu    0.00091    0.00372   -0.00283
 29 Cu   -0.00184    0.00763   -0.00375
 30 Cu    0.00064    0.00010    0.04622
 31 Cu    0.00379   -0.00010    0.04444
 32 Cu    0.01864    0.00383   -0.07866
 33 Cu    0.00930   -0.02834   -0.08701
 34 Cu    0.00047    0.00211   -0.00091
 35 Cu    0.00003    0.00102    0.00152
 36 Cu   -0.00156    0.00588   -0.00473
 37 Cu   -0.00346    0.00848    0.00948
 38 Cu   -0.00316    0.00513    0.03790
 39 Cu   -0.00185    0.00433    0.05136
 40 Cu   -0.00032   -0.00987   -0.09013
 41 Cu    0.01748   -0.01688   -0.07792
 42 Cu    0.01694   -0.00150   -0.04905
 43 Cu    0.00197    0.00248   -0.00176
 44 Cu    0.00020    0.00192    0.00025
 45 Cu    0.00017    0.00594   -0.00262
 46 Cu    0.00006    0.00567   -0.00133
 47 Cu   -0.00100    0.00428    0.00011
 48 H     0.01381    0.03016    0.00949
 49 H    -0.12765   -0.02902   -0.05072
 50 H     0.01096    0.02095   -0.00486
 51 H    -0.00147    0.01216    0.00078
 52 H     0.00558    0.01065    0.00556
 53 H    -0.00301    0.00217   -0.00169
 54 H     0.00647    0.00082    0.00022
 55 H     0.01220    0.00002   -0.00397
 56 H     0.00909   -0.00222    0.00619
 57 H     0.01208    0.01143    0.00244
 58 H     0.00681    0.00460    0.00137
 59 H     0.00132    0.00627    0.00428
 60 H     0.00362    0.00962   -0.00035
 61 H     0.00511    0.00603    0.00246
 62 H    -0.00422    0.00153    0.00172
 63 H    -0.00297    0.00919    0.00683
 64 H    -0.00169    0.00338    0.00106
 65 H     0.00562    0.00395    0.00621
 66 O     0.02067    0.02018   -0.00559
 67 O     0.00457    0.02381    0.00431
 68 O    -0.00420    0.00857    0.00677
 69 O     0.01398    0.01117   -0.00482
 70 O     0.01582    0.01329   -0.00029
 71 O     0.00181    0.02123    0.00167
 72 O     0.00823    0.00458   -0.00056
 73 O     0.00399    0.00705    0.00313

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158379    1.471823   14.203839    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456282    3.682494   14.176098    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759313    1.472630   14.202448    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025004    3.686823   14.181709    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313193    4.422536   16.330700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037521    2.191127   16.344276    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727261    4.426886   16.252671    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469834    2.185196   16.278207    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741852    5.920747   14.188987    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027204    8.139813   14.184984    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306504    5.897308   14.207283    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592224    8.143585   14.177502    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603396    6.636967   16.266006    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313537    8.836554   16.286480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027665    6.637957   16.298416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312345    1.457850   14.193196    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594434    3.687360   14.182157    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193412    4.429501   16.239935    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621166    2.181712   16.339886    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169651    5.919678   14.178497    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455577    8.138960   14.175070    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746607    8.868099   16.259664    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457641    6.651351   16.288109    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172155    8.860909   16.256552    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435264    1.876670   19.795017    ( 0.0000,  0.0000,  0.0000)
  49 H      6.355747    2.951326   17.228723    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723004    2.585292   20.043360    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000046    4.683031   19.664849    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175748    4.563441   18.592615    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755641    3.978404   19.690889    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362269    4.900020   18.539592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755238    1.528877   20.263990    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658916    3.105984   20.299603    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374448    6.168353   19.673433    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357128    7.067202   18.574617    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105974    6.831615   20.133623    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024425    8.998143   19.650687    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203401    8.941479   18.578837    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815473    8.455002   19.709454    ( 0.0000,  0.0000,  0.0000)
  63 H      1.328903    9.387976   18.560289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659115    5.910384   20.083503    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616020    7.633538   20.096326    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644367    2.723330   19.621385    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020958    4.635267   19.581852    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372971    0.381074   19.560333    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187191    2.337877   20.654206    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502670    7.017973   19.571428    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042143    8.910661   19.570816    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328206    4.858253   19.543565    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112652    6.779615   20.476455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:17  -6.20   +inf  -270.416982    2             
iter:   2  14:57:21  -6.43  -4.20  -270.416849    2             
iter:   3  14:58:24  -7.35  -4.27  -270.416835    2             
iter:   4  14:59:27  -7.18  -4.72  -270.416837    2             
iter:   5  15:00:31  -8.53  -5.01  -270.416831    2             

Converged after 5 iterations.

Dipole moment: (38.582650, -5.242766, 0.076014) |e|*Ang

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

Kinetic:       -608.576326
Potential:     +455.538107
External:        +0.000000
XC:            -128.073179
Entropy (-ST):   -0.517292
Local:          +10.953213
--------------------------
Free energy:   -270.675477
Extrapolated:  -270.416831

Fermi level: -2.26284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52393    0.23289
  0   296     -2.48663    0.22590
  0   297     -2.34980    0.17616
  0   298     -2.02991    0.02218

  1   295     -2.59524    0.24131
  1   296     -2.54135    0.23547
  1   297     -2.43216    0.21116
  1   298     -2.37074    0.18657



Forces in eV/Ang:
  0 Cu    0.00224   -0.00088    0.03633
  1 Cu   -0.00641   -0.00088    0.04556
  2 Cu   -0.00132   -0.00430    0.03732
  3 Cu    0.00377   -0.00023    0.02678
  4 Cu   -0.00024   -0.02760   -0.09340
  5 Cu    0.00818    0.01908    0.04768
  6 Cu    0.00582   -0.02979   -0.05082
  7 Cu   -0.00391   -0.00969   -0.06900
  8 Cu   -0.00144    0.00211    0.00122
  9 Cu    0.00093    0.00130   -0.00190
 10 Cu    0.00073    0.00282    0.00157
 11 Cu   -0.00218    0.00250   -0.00577
 12 Cu   -0.00778    0.01637   -0.01525
 13 Cu   -0.00460    0.00706    0.00032
 14 Cu   -0.00444    0.00566   -0.00446
 15 Cu   -0.00484    0.00505   -0.00166
 16 Cu   -0.00023    0.00297    0.04615
 17 Cu    0.00982   -0.00017    0.03678
 18 Cu    0.00530    0.00111    0.03479
 19 Cu   -0.00702   -0.00080    0.03827
 20 Cu   -0.00181   -0.05159   -0.02837
 21 Cu    0.00981    0.00715   -0.07273
 22 Cu   -0.01407    0.00358   -0.07598
 23 Cu    0.00090    0.00246   -0.00066
 24 Cu    0.00076    0.00294   -0.00126
 25 Cu    0.00058    0.00333   -0.00346
 26 Cu    0.00113    0.00167   -0.00099
 27 Cu    0.00019    0.00314   -0.00242
 28 Cu    0.00073    0.00392   -0.00268
 29 Cu   -0.00180    0.00770   -0.00320
 30 Cu    0.00061    0.00016    0.04624
 31 Cu    0.00373   -0.00031    0.04453
 32 Cu    0.01856    0.00378   -0.07949
 33 Cu    0.00939   -0.02843   -0.08775
 34 Cu    0.00019    0.00229   -0.00059
 35 Cu   -0.00019    0.00097    0.00153
 36 Cu   -0.00107    0.00564   -0.00485
 37 Cu   -0.00342    0.00786    0.00916
 38 Cu   -0.00320    0.00505    0.03807
 39 Cu   -0.00181    0.00457    0.05140
 40 Cu   -0.00036   -0.00979   -0.09082
 41 Cu    0.01755   -0.01671   -0.07864
 42 Cu    0.01696   -0.00155   -0.04968
 43 Cu    0.00165    0.00238   -0.00192
 44 Cu    0.00026    0.00230    0.00006
 45 Cu    0.00028    0.00612   -0.00223
 46 Cu    0.00026    0.00570   -0.00105
 47 Cu   -0.00088    0.00477    0.00066
 48 H     0.00920    0.03941    0.00948
 49 H    -0.12941   -0.02889   -0.05167
 50 H     0.00938    0.02076   -0.00214
 51 H    -0.00109    0.01292    0.00108
 52 H     0.00477    0.01125    0.00745
 53 H    -0.00064    0.00420   -0.00059
 54 H     0.00571    0.00143    0.00071
 55 H     0.01056   -0.00071   -0.00487
 56 H     0.01098   -0.00452    0.00740
 57 H     0.01255    0.00906    0.00216
 58 H     0.00664    0.00420    0.00260
 59 H     0.00242    0.00597    0.00396
 60 H     0.00316    0.00942   -0.00039
 61 H     0.00446    0.00596    0.00248
 62 H    -0.00491    0.00047    0.00250
 63 H    -0.00362    0.01024    0.00968
 64 H    -0.00058    0.00521    0.00153
 65 H     0.00468    0.00595    0.00564
 66 O     0.03556    0.00077    0.00167
 67 O     0.00146    0.01935    0.00120
 68 O    -0.00026    0.01348    0.00085
 69 O     0.00855    0.02223   -0.00598
 70 O     0.00459    0.01036   -0.00223
 71 O     0.00136    0.01204    0.00126
 72 O     0.00321    0.00106    0.00173
 73 O     0.00169   -0.00278    0.00243

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158389    1.471778   14.203750    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456256    3.682490   14.176058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759334    1.472630   14.202494    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024965    3.686813   14.181725    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313212    4.422474   16.330811    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037680    2.191196   16.344521    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727203    4.426856   16.252642    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.469908    2.185188   16.278213    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741844    5.920739   14.188976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027163    8.139774   14.184982    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306496    5.897258   14.207304    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592181    8.143559   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603328    6.636952   16.266019    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313458    8.836542   16.286469    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027636    6.637902   16.298399    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312261    1.457838   14.193155    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594391    3.687359   14.182094    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193350    4.429499   16.239878    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621278    2.181624   16.339724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169659    5.919697   14.178482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455591    8.138941   14.175083    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746591    8.868134   16.259712    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457595    6.651359   16.288149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172119    8.860851   16.256535    ( 0.0000,  0.0000,  0.0000)
  48 H      0.434970    1.877060   19.794043    ( 0.0000,  0.0000,  0.0000)
  49 H      6.356405    2.951279   17.228979    ( 0.0000,  0.0000,  0.0000)
  50 H      6.722684    2.585512   20.043074    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000091    4.682951   19.664785    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176104    4.563385   18.592750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755228    3.978344   19.690592    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362567    4.899934   18.539540    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755425    1.528807   20.264053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658965    3.105922   20.299815    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374772    6.168767   19.673517    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357376    7.067389   18.574631    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105963    6.831787   20.133685    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024502    8.998550   19.650802    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203454    8.941712   18.578926    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815332    8.455230   19.709385    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329303    9.387696   18.560097    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659039    5.910358   20.083485    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616116    7.633536   20.096458    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644144    2.723932   19.621315    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021101    4.635758   19.581934    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372693    0.381458   19.560243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187423    2.337943   20.654153    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503074    7.018402   19.571425    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042187    8.911224   19.570908    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328296    4.858088   19.543502    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112707    6.779675   20.476474    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:27  -6.05   +inf  -270.416918    2             
iter:   2  15:03:31  -6.43  -4.16  -270.416773    2             
iter:   3  15:04:34  -7.25  -4.29  -270.416761    2             
iter:   4  15:05:37  -6.98  -4.64  -270.416754    2             
iter:   5  15:06:41  -7.87  -4.87  -270.416750    2             

Converged after 5 iterations.

Dipole moment: (38.596380, -5.290346, 0.076147) |e|*Ang

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

Kinetic:       -608.589081
Potential:     +455.547123
External:        +0.000000
XC:            -128.071044
Entropy (-ST):   -0.517300
Local:          +10.954903
--------------------------
Free energy:   -270.675400
Extrapolated:  -270.416750

Fermi level: -2.26288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52396    0.23289
  0   296     -2.48667    0.22590
  0   297     -2.34983    0.17616
  0   298     -2.02994    0.02218

  1   295     -2.59529    0.24131
  1   296     -2.54139    0.23547
  1   297     -2.43219    0.21116
  1   298     -2.37073    0.18655



Forces in eV/Ang:
  0 Cu    0.00225   -0.00093    0.03632
  1 Cu   -0.00639   -0.00111    0.04570
  2 Cu   -0.00133   -0.00436    0.03729
  3 Cu    0.00378   -0.00049    0.02688
  4 Cu   -0.00010   -0.02785   -0.09378
  5 Cu    0.00836    0.01901    0.04708
  6 Cu    0.00556   -0.02988   -0.05138
  7 Cu   -0.00405   -0.00973   -0.06959
  8 Cu   -0.00118    0.00222    0.00112
  9 Cu    0.00120    0.00106   -0.00223
 10 Cu    0.00088    0.00295    0.00117
 11 Cu   -0.00211    0.00228   -0.00591
 12 Cu   -0.00808    0.01647   -0.01533
 13 Cu   -0.00556    0.00651   -0.00008
 14 Cu   -0.00383    0.00542   -0.00401
 15 Cu   -0.00395    0.00484   -0.00170
 16 Cu   -0.00026    0.00299    0.04621
 17 Cu    0.00980    0.00006    0.03681
 18 Cu    0.00535    0.00113    0.03478
 19 Cu   -0.00701   -0.00058    0.03823
 20 Cu   -0.00184   -0.05158   -0.02895
 21 Cu    0.00992    0.00713   -0.07317
 22 Cu   -0.01419    0.00376   -0.07653
 23 Cu    0.00102    0.00238   -0.00111
 24 Cu    0.00087    0.00318   -0.00173
 25 Cu    0.00050    0.00340   -0.00395
 26 Cu    0.00113    0.00173   -0.00145
 27 Cu    0.00017    0.00325   -0.00233
 28 Cu    0.00055    0.00391   -0.00246
 29 Cu   -0.00176    0.00781   -0.00279
 30 Cu    0.00060    0.00012    0.04624
 31 Cu    0.00369   -0.00054    0.04455
 32 Cu    0.01846    0.00368   -0.08034
 33 Cu    0.00941   -0.02858   -0.08856
 34 Cu    0.00013    0.00230   -0.00085
 35 Cu   -0.00030    0.00101    0.00109
 36 Cu   -0.00066    0.00565   -0.00462
 37 Cu   -0.00422    0.00826    0.00957
 38 Cu   -0.00322    0.00509    0.03807
 39 Cu   -0.00179    0.00482    0.05134
 40 Cu   -0.00041   -0.00962   -0.09149
 41 Cu    0.01758   -0.01655   -0.07936
 42 Cu    0.01697   -0.00147   -0.05025
 43 Cu    0.00137    0.00239   -0.00244
 44 Cu    0.00029    0.00260   -0.00057
 45 Cu    0.00056    0.00636   -0.00186
 46 Cu    0.00054    0.00579   -0.00086
 47 Cu   -0.00044    0.00485    0.00075
 48 H     0.00985    0.03912    0.00902
 49 H    -0.13030   -0.02879   -0.05220
 50 H     0.00970    0.02155   -0.00184
 51 H    -0.00026    0.01396    0.00118
 52 H     0.00496    0.01196    0.00838
 53 H     0.00041    0.00508   -0.00008
 54 H     0.00577    0.00180    0.00124
 55 H     0.01128    0.00147   -0.00427
 56 H     0.00957   -0.00188    0.00661
 57 H     0.01329    0.00892    0.00178
 58 H     0.00725    0.00472    0.00226
 59 H     0.00257    0.00604    0.00407
 60 H     0.00252    0.01053   -0.00039
 61 H     0.00417    0.00694    0.00216
 62 H    -0.00448    0.00204    0.00249
 63 H    -0.00346    0.01051    0.00987
 64 H    -0.00047    0.00534    0.00105
 65 H     0.00482    0.00659    0.00590
 66 O     0.03925   -0.00376   -0.00262
 67 O     0.00163    0.01884   -0.00003
 68 O     0.00132    0.01262    0.00025
 69 O     0.00848    0.02169   -0.00579
 70 O     0.00574    0.01075   -0.00200
 71 O     0.00177    0.01337    0.00156
 72 O     0.00338    0.00229    0.00080
 73 O     0.00189   -0.00181    0.00244

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158405    1.471728   14.203650    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456225    3.682482   14.176012    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759360    1.472634   14.202547    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024922    3.686797   14.181751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313229    4.422389   16.330943    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037871    2.191280   16.344809    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727146    4.426815   16.252609    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470008    2.185179   16.278212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741835    5.920724   14.188961    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027116    8.139726   14.184975    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306485    5.897196   14.207327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592129    8.143528   14.177431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603246    6.636930   16.266027    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313365    8.836526   16.286449    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027600    6.637831   16.298378    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312165    1.457826   14.193110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594338    3.687358   14.182021    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193285    4.429495   16.239805    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621404    2.181522   16.339522    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169664    5.919717   14.178463    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455609    8.138921   14.175094    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746575    8.868173   16.259765    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457544    6.651363   16.288189    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172083    8.860784   16.256505    ( 0.0000,  0.0000,  0.0000)
  48 H      0.434536    1.877662   19.792825    ( 0.0000,  0.0000,  0.0000)
  49 H      6.357206    2.951218   17.229291    ( 0.0000,  0.0000,  0.0000)
  50 H      6.722255    2.585790   20.042753    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000153    4.682870   19.664711    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176533    4.563319   18.592943    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754757    3.978311   19.690238    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362927    4.899848   18.539483    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755634    1.528705   20.264119    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659049    3.105811   20.300096    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375186    6.169247   19.673611    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357690    7.067622   18.574659    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105961    6.831996   20.133756    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024590    8.999060   19.650942    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203508    8.942015   18.579034    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815141    8.455499   19.709311    ( 0.0000,  0.0000,  0.0000)
  63 H      1.329787    9.387363   18.559893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658962    5.910350   20.083460    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616226    7.633561   20.096615    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644017    2.724472   19.621184    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021269    4.636301   19.582008    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372400    0.381960   19.560085    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187655    2.338128   20.654097    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503518    7.018913   19.571406    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042228    8.911874   19.571018    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328389    4.857894   19.543427    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112763    6.779702   20.476487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:42  -5.60   +inf  -270.417526    2             
iter:   2  15:10:46  -5.60  -3.79  -270.416998    2             
iter:   3  15:11:49  -6.50  -3.90  -270.416673    2             
iter:   4  15:12:52  -6.45  -4.56  -270.416662    2             
iter:   5  15:13:56  -7.59  -4.73  -270.416643    2             

Converged after 5 iterations.

Dipole moment: (38.605039, -5.344664, 0.076531) |e|*Ang

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

Kinetic:       -608.576002
Potential:     +455.534543
External:        +0.000000
XC:            -128.073791
Entropy (-ST):   -0.517318
Local:          +10.957266
--------------------------
Free energy:   -270.675302
Extrapolated:  -270.416643

Fermi level: -2.26286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52393    0.23289
  0   296     -2.48664    0.22590
  0   297     -2.34980    0.17616
  0   298     -2.02989    0.02217

  1   295     -2.59528    0.24131
  1   296     -2.54138    0.23547
  1   297     -2.43211    0.21114
  1   298     -2.37063    0.18651



Forces in eV/Ang:
  0 Cu    0.00215   -0.00100    0.03592
  1 Cu   -0.00632   -0.00121    0.04542
  2 Cu   -0.00135   -0.00441    0.03695
  3 Cu    0.00367   -0.00064    0.02659
  4 Cu   -0.00012   -0.02807   -0.09461
  5 Cu    0.00835    0.01896    0.04622
  6 Cu    0.00549   -0.02994   -0.05241
  7 Cu   -0.00416   -0.00977   -0.07058
  8 Cu   -0.00094    0.00221    0.00093
  9 Cu    0.00122    0.00092   -0.00273
 10 Cu    0.00086    0.00292    0.00077
 11 Cu   -0.00200    0.00216   -0.00628
 12 Cu   -0.00813    0.01663   -0.01551
 13 Cu   -0.00619    0.00588   -0.00044
 14 Cu   -0.00343    0.00544   -0.00386
 15 Cu   -0.00336    0.00443   -0.00204
 16 Cu   -0.00018    0.00299    0.04582
 17 Cu    0.00989    0.00020    0.03649
 18 Cu    0.00530    0.00116    0.03430
 19 Cu   -0.00701   -0.00046    0.03775
 20 Cu   -0.00171   -0.05162   -0.02980
 21 Cu    0.01005    0.00712   -0.07405
 22 Cu   -0.01416    0.00394   -0.07749
 23 Cu    0.00091    0.00248   -0.00159
 24 Cu    0.00103    0.00338   -0.00214
 25 Cu    0.00069    0.00363   -0.00435
 26 Cu    0.00136    0.00167   -0.00182
 27 Cu    0.00032    0.00343   -0.00244
 28 Cu    0.00056    0.00366   -0.00231
 29 Cu   -0.00154    0.00820   -0.00255
 30 Cu    0.00072    0.00009    0.04588
 31 Cu    0.00374   -0.00065    0.04421
 32 Cu    0.01854    0.00361   -0.08154
 33 Cu    0.00939   -0.02873   -0.08981
 34 Cu    0.00030    0.00210   -0.00121
 35 Cu   -0.00014    0.00120    0.00057
 36 Cu   -0.00038    0.00600   -0.00479
 37 Cu   -0.00492    0.00853    0.00984
 38 Cu   -0.00325    0.00510    0.03769
 39 Cu   -0.00188    0.00496    0.05092
 40 Cu   -0.00050   -0.00946   -0.09244
 41 Cu    0.01746   -0.01643   -0.08041
 42 Cu    0.01684   -0.00141   -0.05118
 43 Cu    0.00102    0.00253   -0.00286
 44 Cu    0.00010    0.00283   -0.00111
 45 Cu    0.00079    0.00639   -0.00166
 46 Cu    0.00052    0.00605   -0.00098
 47 Cu   -0.00010    0.00466    0.00060
 48 H     0.01761    0.02693    0.01092
 49 H    -0.13140   -0.02865   -0.05281
 50 H     0.01525    0.02243   -0.00374
 51 H     0.00100    0.01494    0.00114
 52 H     0.00544    0.01253    0.00760
 53 H     0.00158    0.00511    0.00044
 54 H     0.00582    0.00216    0.00150
 55 H     0.01375    0.00735   -0.00210
 56 H     0.00450    0.00597    0.00353
 57 H     0.01338    0.00972    0.00121
 58 H     0.00769    0.00543    0.00068
 59 H     0.00249    0.00577    0.00415
 60 H     0.00124    0.01186   -0.00039
 61 H     0.00385    0.00804    0.00166
 62 H    -0.00240    0.00633    0.00189
 63 H    -0.00332    0.01123    0.00736
 64 H    -0.00068    0.00456    0.00000
 65 H     0.00519    0.00637    0.00648
 66 O     0.03351    0.00009   -0.00658
 67 O     0.00085    0.01798   -0.00020
 68 O     0.00207    0.00821    0.00155
 69 O     0.01048    0.01378   -0.00511
 70 O     0.00699    0.01026   -0.00071
 71 O     0.00286    0.01404    0.00220
 72 O     0.00284    0.00407   -0.00009
 73 O     0.00241    0.00087    0.00250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158432    1.471671   14.203534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456188    3.682467   14.175955    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759395    1.472642   14.202606    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024878    3.686771   14.181790    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313245    4.422272   16.331105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038101    2.191379   16.345153    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727094    4.426759   16.252575    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470147    2.185162   16.278198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741824    5.920702   14.188938    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027064    8.139670   14.184958    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306473    5.897119   14.207349    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592067    8.143489   14.177379    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603148    6.636901   16.266029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313252    8.836501   16.286418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027560    6.637742   16.298355    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312052    1.457812   14.193058    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594274    3.687356   14.181931    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193219    4.429492   16.239709    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621545    2.181403   16.339266    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169662    5.919737   14.178437    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455628    8.138903   14.175096    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746563    8.868217   16.259830    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457488    6.651363   16.288231    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172049    8.860700   16.256455    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433985    1.878427   19.791284    ( 0.0000,  0.0000,  0.0000)
  49 H      6.358209    2.951133   17.229685    ( 0.0000,  0.0000,  0.0000)
  50 H      6.721726    2.586152   20.042363    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000249    4.682794   19.664623    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177068    4.563237   18.593208    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754217    3.978317   19.689809    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363372    4.899769   18.539421    ( 0.0000,  0.0000,  0.0000)
  55 H      4.755895    1.528617   20.264213    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659130    3.105710   20.300441    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375725    6.169827   19.673713    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358098    7.067927   18.574688    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105971    6.832251   20.133841    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024678    8.999723   19.651117    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203558    8.942425   18.579164    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814902    8.455869   19.709224    ( 0.0000,  0.0000,  0.0000)
  63 H      1.330389    9.386964   18.559646    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658883    5.910354   20.083414    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616356    7.633618   20.096811    ( 0.0000,  0.0000,  0.0000)
  66 O      7.643958    2.724964   19.620925    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021462    4.636895   19.582070    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372094    0.382576   19.559850    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187905    2.338389   20.654046    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504028    7.019529   19.571378    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042276    8.912643   19.571158    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328477    4.857680   19.543328    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112825    6.779706   20.476490    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:16:58  -5.12   +inf  -270.419946    2             
iter:   2  15:18:02  -4.96  -3.48  -270.418308    2             
iter:   3  15:19:05  -5.89  -3.58  -270.416543    2             
iter:   4  15:20:09  -6.13  -4.48  -270.416498    2             
iter:   5  15:21:12  -7.20  -4.61  -270.416481    2             
iter:   6  15:22:15  -7.24  -4.65  -270.416480    2             
iter:   7  15:23:18  -7.66  -4.85  -270.416473    2             

Converged after 7 iterations.

Dipole moment: (38.609702, -5.411649, 0.076439) |e|*Ang

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

Kinetic:       -608.543151
Potential:     +455.509499
External:        +0.000000
XC:            -128.079909
Entropy (-ST):   -0.517314
Local:          +10.955744
--------------------------
Free energy:   -270.675130
Extrapolated:  -270.416473

Fermi level: -2.26272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52378    0.23288
  0   296     -2.48651    0.22590
  0   297     -2.34968    0.17616
  0   298     -2.02977    0.02218

  1   295     -2.59518    0.24132
  1   296     -2.54129    0.23547
  1   297     -2.43212    0.21119
  1   298     -2.37049    0.18651



Forces in eV/Ang:
  0 Cu    0.00222   -0.00078    0.03578
  1 Cu   -0.00641   -0.00108    0.04497
  2 Cu   -0.00132   -0.00416    0.03680
  3 Cu    0.00370   -0.00042    0.02610
  4 Cu   -0.00020   -0.02793   -0.09387
  5 Cu    0.00849    0.01888    0.04711
  6 Cu    0.00546   -0.03001   -0.05166
  7 Cu   -0.00418   -0.00995   -0.06967
  8 Cu   -0.00176    0.00210    0.00309
  9 Cu    0.00051    0.00093   -0.00101
 10 Cu    0.00072    0.00246    0.00208
 11 Cu   -0.00161    0.00203   -0.00481
 12 Cu   -0.00842    0.01569   -0.01544
 13 Cu   -0.00362    0.00707   -0.00013
 14 Cu   -0.00383    0.00595   -0.00379
 15 Cu   -0.00517    0.00455   -0.00295
 16 Cu   -0.00017    0.00287    0.04551
 17 Cu    0.00985   -0.00001    0.03621
 18 Cu    0.00525    0.00100    0.03421
 19 Cu   -0.00701   -0.00062    0.03775
 20 Cu   -0.00199   -0.05156   -0.02898
 21 Cu    0.00977    0.00710   -0.07323
 22 Cu   -0.01402    0.00386   -0.07692
 23 Cu    0.00041    0.00271    0.00012
 24 Cu    0.00096    0.00344   -0.00042
 25 Cu    0.00049    0.00384   -0.00294
 26 Cu    0.00142    0.00248    0.00037
 27 Cu    0.00070    0.00391   -0.00172
 28 Cu    0.00135    0.00366   -0.00246
 29 Cu   -0.00222    0.00873   -0.00193
 30 Cu    0.00062    0.00026    0.04571
 31 Cu    0.00380   -0.00051    0.04382
 32 Cu    0.01838    0.00363   -0.08024
 33 Cu    0.00938   -0.02866   -0.08894
 34 Cu    0.00149    0.00198    0.00093
 35 Cu    0.00029    0.00018    0.00265
 36 Cu   -0.00011    0.00580   -0.00527
 37 Cu   -0.00372    0.00740    0.00714
 38 Cu   -0.00320    0.00494    0.03745
 39 Cu   -0.00183    0.00474    0.05093
 40 Cu   -0.00025   -0.00946   -0.09140
 41 Cu    0.01740   -0.01656   -0.07940
 42 Cu    0.01693   -0.00142   -0.05049
 43 Cu    0.00148    0.00245   -0.00100
 44 Cu   -0.00005    0.00274    0.00070
 45 Cu    0.00049    0.00501   -0.00126
 46 Cu    0.00066    0.00614   -0.00063
 47 Cu   -0.00052    0.00466   -0.00000
 48 H     0.03212    0.00225    0.02113
 49 H    -0.13402   -0.02837   -0.05464
 50 H     0.02786    0.02320   -0.00687
 51 H     0.00170    0.01600    0.00107
 52 H     0.00435    0.01316    0.00343
 53 H     0.00455    0.00569    0.00185
 54 H     0.00411    0.00334    0.00130
 55 H     0.01636    0.01452    0.00075
 56 H    -0.00282    0.01606   -0.00205
 57 H     0.01088    0.00921    0.00029
 58 H     0.00639    0.00471   -0.00117
 59 H     0.00336    0.00443    0.00342
 60 H    -0.00065    0.01032   -0.00063
 61 H     0.00317    0.00710    0.00140
 62 H     0.00220    0.01103    0.00168
 63 H    -0.00519    0.01313    0.00330
 64 H    -0.00047    0.00414   -0.00120
 65 H     0.00466    0.00636    0.00634
 66 O    -0.00971    0.03319    0.00738
 67 O    -0.00720    0.01298    0.00480
 68 O     0.00053   -0.00197    0.00824
 69 O     0.01406   -0.01191   -0.00367
 70 O    -0.00563   -0.00090    0.00331
 71 O     0.00520   -0.00185    0.00238
 72 O    -0.00283    0.00293    0.00317
 73 O     0.00059   -0.00220    0.00178

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158461    1.471605   14.203425    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456135    3.682443   14.175905    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759436    1.472648   14.202687    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024835    3.686733   14.181862    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313258    4.422102   16.331307    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038409    2.191506   16.345566    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727045    4.426691   16.252540    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470312    2.185139   16.278157    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741804    5.920675   14.188924    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027004    8.139605   14.184951    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306457    5.897026   14.207388    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591997    8.143450   14.177339    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603036    6.636868   16.266033    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313128    8.836465   16.286373    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027506    6.637636   16.298336    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311935    1.457793   14.193022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594204    3.687342   14.181847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193157    4.429485   16.239581    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621717    2.181247   16.338918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169656    5.919757   14.178424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455649    8.138886   14.175108    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746551    8.868251   16.259911    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457428    6.651359   16.288278    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172013    8.860597   16.256377    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433468    1.879087   19.789499    ( 0.0000,  0.0000,  0.0000)
  49 H      6.359419    2.951020   17.230159    ( 0.0000,  0.0000,  0.0000)
  50 H      6.721226    2.586612   20.041856    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000392    4.682729   19.664517    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177707    4.563131   18.593504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753636    3.978380   19.689307    ( 0.0000,  0.0000,  0.0000)
  54 H      1.363891    4.899721   18.539352    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756242    1.528626   20.264373    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659118    3.105736   20.300794    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376371    6.170513   19.673813    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358595    7.068302   18.574697    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106004    6.832539   20.133930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024740    9.000535   19.651328    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203595    8.942946   18.579316    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814661    8.456408   19.709119    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331096    9.386515   18.559302    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658806    5.910364   20.083327    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616501    7.633708   20.097047    ( 0.0000,  0.0000,  0.0000)
  66 O      7.643462    2.725786   19.620680    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021588    4.637475   19.582176    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371753    0.383200   19.559604    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188215    2.338429   20.654020    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504462    7.020132   19.571386    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042356    8.913356   19.571335    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328492    4.857433   19.543238    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112872    6.779646   20.476470    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:19  -5.65   +inf  -270.416642    3             
iter:   2  15:27:23  -6.04  -3.95  -270.416372    2             
iter:   3  15:28:26  -6.84  -4.09  -270.416295    2             
iter:   4  15:29:29  -7.23  -4.45  -270.416267    2             
iter:   5  15:30:33  -7.36  -4.69  -270.416267    2             
iter:   6  15:31:36  -7.78  -4.69  -270.416275    2             

Converged after 6 iterations.

Dipole moment: (38.641820, -5.474558, 0.076349) |e|*Ang

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

Kinetic:       -608.541576
Potential:     +455.509815
External:        +0.000000
XC:            -128.081873
Entropy (-ST):   -0.517304
Local:          +10.956012
--------------------------
Free energy:   -270.674927
Extrapolated:  -270.416275

Fermi level: -2.26273

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52377    0.23288
  0   296     -2.48652    0.22590
  0   297     -2.34966    0.17615
  0   298     -2.02983    0.02219

  1   295     -2.59517    0.24131
  1   296     -2.54130    0.23548
  1   297     -2.43221    0.21121
  1   298     -2.37047    0.18650



Forces in eV/Ang:
  0 Cu    0.00213   -0.00073    0.03583
  1 Cu   -0.00640   -0.00099    0.04511
  2 Cu   -0.00133   -0.00412    0.03687
  3 Cu    0.00362   -0.00035    0.02619
  4 Cu   -0.00011   -0.02796   -0.09312
  5 Cu    0.00858    0.01894    0.04765
  6 Cu    0.00521   -0.02993   -0.05119
  7 Cu   -0.00432   -0.00986   -0.06907
  8 Cu   -0.00166    0.00218    0.00301
  9 Cu    0.00074    0.00093   -0.00122
 10 Cu    0.00084    0.00249    0.00161
 11 Cu   -0.00144    0.00187   -0.00483
 12 Cu   -0.00911    0.01629   -0.01685
 13 Cu   -0.00438    0.00698   -0.00197
 14 Cu   -0.00319    0.00622   -0.00448
 15 Cu   -0.00469    0.00428   -0.00395
 16 Cu   -0.00010    0.00287    0.04559
 17 Cu    0.00994   -0.00010    0.03634
 18 Cu    0.00519    0.00098    0.03434
 19 Cu   -0.00698   -0.00074    0.03783
 20 Cu   -0.00187   -0.05177   -0.02843
 21 Cu    0.00985    0.00684   -0.07255
 22 Cu   -0.01405    0.00395   -0.07646
 23 Cu    0.00030    0.00258    0.00007
 24 Cu    0.00106    0.00361   -0.00040
 25 Cu    0.00053    0.00398   -0.00326
 26 Cu    0.00168    0.00249    0.00030
 27 Cu    0.00103    0.00415   -0.00190
 28 Cu    0.00144    0.00291   -0.00317
 29 Cu   -0.00228    0.00912   -0.00176
 30 Cu    0.00072    0.00029    0.04575
 31 Cu    0.00386   -0.00043    0.04380
 32 Cu    0.01837    0.00360   -0.07984
 33 Cu    0.00939   -0.02865   -0.08882
 34 Cu    0.00168    0.00208    0.00080
 35 Cu    0.00033    0.00025    0.00229
 36 Cu    0.00066    0.00666   -0.00608
 37 Cu   -0.00448    0.00764    0.00601
 38 Cu   -0.00321    0.00495    0.03748
 39 Cu   -0.00194    0.00465    0.05098
 40 Cu   -0.00029   -0.00944   -0.09083
 41 Cu    0.01725   -0.01666   -0.07901
 42 Cu    0.01684   -0.00147   -0.05011
 43 Cu    0.00129    0.00247   -0.00111
 44 Cu   -0.00015    0.00281    0.00049
 45 Cu    0.00053    0.00419   -0.00126
 46 Cu    0.00088    0.00636   -0.00092
 47 Cu    0.00006    0.00419   -0.00087
 48 H     0.03428   -0.00274    0.02251
 49 H    -0.13579   -0.02815   -0.05578
 50 H     0.02608    0.02249   -0.00460
 51 H    -0.00148    0.01694    0.00134
 52 H     0.00437    0.01345    0.00101
 53 H     0.00441    0.00451    0.00306
 54 H     0.00372    0.00369    0.00265
 55 H     0.01446    0.01228   -0.00062
 56 H    -0.00208    0.01468   -0.00099
 57 H     0.00929    0.01043   -0.00005
 58 H     0.00647    0.00519   -0.00177
 59 H     0.00303    0.00317    0.00336
 60 H     0.00139    0.01059   -0.00040
 61 H     0.00281    0.00769    0.00221
 62 H     0.00229    0.01219    0.00222
 63 H    -0.00503    0.01379    0.00103
 64 H    -0.00108    0.00237   -0.00275
 65 H     0.00483    0.00497    0.00708
 66 O    -0.00790    0.03552    0.00411
 67 O    -0.00476    0.01041    0.00678
 68 O     0.00206   -0.00210    0.01123
 69 O     0.01247   -0.00566   -0.00160
 70 O    -0.00415   -0.00396    0.00491
 71 O     0.00252   -0.00363    0.00242
 72 O    -0.00011    0.00850    0.00270
 73 O     0.00216    0.00524    0.00184

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158496    1.471528   14.203325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456069    3.682409   14.175861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759489    1.472653   14.202788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024799    3.686677   14.181973    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313260    4.421873   16.331542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038800    2.191664   16.346040    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727009    4.426612   16.252497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470515    2.185103   16.278071    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741772    5.920638   14.188923    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026938    8.139530   14.184957    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306437    5.896915   14.207444    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591920    8.143411   14.177313    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602912    6.636830   16.266037    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312991    8.836403   16.286303    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027438    6.637515   16.298326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311817    1.457770   14.193004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594127    3.687315   14.181766    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193112    4.429485   16.239406    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.621918    2.181051   16.338443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169645    5.919776   14.178427    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455670    8.138870   14.175131    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746542    8.868258   16.260013    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457366    6.651352   16.288329    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171987    8.860463   16.256254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433013    1.879547   19.787441    ( 0.0000,  0.0000,  0.0000)
  49 H      6.360872    2.950866   17.230726    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720727    2.587171   20.041238    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000546    4.682682   19.664394    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178467    4.562983   18.593802    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753001    3.978495   19.688733    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364492    4.899723   18.539292    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756663    1.528713   20.264596    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659003    3.105886   20.301173    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377119    6.171340   19.673903    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359197    7.068766   18.574669    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106060    6.832847   20.134016    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024799    9.001520   19.651585    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203607    8.943605   18.579503    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814420    8.457161   19.708999    ( 0.0000,  0.0000,  0.0000)
  63 H      1.331927    9.386019   18.558813    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658725    5.910351   20.083170    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616661    7.633813   20.097334    ( 0.0000,  0.0000,  0.0000)
  66 O      7.642461    2.727030   19.620400    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021665    4.637982   19.582364    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371394    0.383828   19.559390    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188570    2.338284   20.654056    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504820    7.020674   19.571456    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042434    8.913968   19.571556    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328455    4.857229   19.543151    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112921    6.779610   20.476419    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:48  -5.61   +inf  -270.416012    2             
iter:   2  15:36:51  -7.03  -4.32  -270.416004    2             
iter:   3  15:37:54  -7.00  -4.42  -270.416045    2             
iter:   4  15:38:58  -6.48  -4.38  -270.416074    2             
iter:   5  15:40:01  -7.57  -4.40  -270.416030    2             

Converged after 5 iterations.

Dipole moment: (38.704442, -5.529421, 0.076828) |e|*Ang

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

Kinetic:       -608.688959
Potential:     +455.640814
External:        +0.000000
XC:            -128.065098
Entropy (-ST):   -0.517301
Local:          +10.955864
--------------------------
Free energy:   -270.674680
Extrapolated:  -270.416030

Fermi level: -2.26342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52440    0.23287
  0   296     -2.48718    0.22589
  0   297     -2.35026    0.17610
  0   298     -2.03058    0.02220

  1   295     -2.59589    0.24132
  1   296     -2.54198    0.23547
  1   297     -2.43278    0.21117
  1   298     -2.37105    0.18645



Forces in eV/Ang:
  0 Cu    0.00216   -0.00072    0.03301
  1 Cu   -0.00641   -0.00083    0.04247
  2 Cu   -0.00131   -0.00417    0.03388
  3 Cu    0.00374   -0.00028    0.02324
  4 Cu    0.00026   -0.02796   -0.09380
  5 Cu    0.00914    0.01902    0.04672
  6 Cu    0.00441   -0.02976   -0.05237
  7 Cu   -0.00463   -0.00983   -0.06985
  8 Cu   -0.00072    0.00213    0.00160
  9 Cu    0.00195    0.00122   -0.00270
 10 Cu    0.00142    0.00254    0.00027
 11 Cu   -0.00201    0.00205   -0.00674
 12 Cu   -0.00868    0.01834   -0.01665
 13 Cu   -0.00840    0.00431   -0.00203
 14 Cu   -0.00275    0.00624   -0.00278
 15 Cu   -0.00301    0.00365   -0.00103
 16 Cu   -0.00022    0.00285    0.04276
 17 Cu    0.00986   -0.00018    0.03349
 18 Cu    0.00528    0.00095    0.03151
 19 Cu   -0.00699   -0.00089    0.03496
 20 Cu   -0.00222   -0.05210   -0.02913
 21 Cu    0.00978    0.00668   -0.07313
 22 Cu   -0.01434    0.00420   -0.07756
 23 Cu    0.00058    0.00269   -0.00143
 24 Cu    0.00098    0.00358   -0.00175
 25 Cu    0.00005    0.00442   -0.00472
 26 Cu    0.00172    0.00200   -0.00120
 27 Cu    0.00145    0.00446   -0.00159
 28 Cu    0.00133    0.00276   -0.00151
 29 Cu   -0.00214    0.00915   -0.00124
 30 Cu    0.00066    0.00027    0.04291
 31 Cu    0.00375   -0.00032    0.04075
 32 Cu    0.01807    0.00352   -0.08142
 33 Cu    0.00964   -0.02857   -0.09065
 34 Cu    0.00077    0.00163   -0.00114
 35 Cu    0.00030    0.00131    0.00033
 36 Cu    0.00133    0.00666   -0.00356
 37 Cu   -0.00543    0.00878    0.01115
 38 Cu   -0.00316    0.00491    0.03438
 39 Cu   -0.00184    0.00451    0.04815
 40 Cu   -0.00026   -0.00950   -0.09177
 41 Cu    0.01746   -0.01684   -0.07980
 42 Cu    0.01716   -0.00146   -0.05110
 43 Cu    0.00134    0.00274   -0.00260
 44 Cu    0.00038    0.00265   -0.00095
 45 Cu    0.00080    0.00522   -0.00018
 46 Cu    0.00113    0.00667   -0.00063
 47 Cu    0.00105    0.00439    0.00158
 48 H     0.01991    0.01744    0.01490
 49 H    -0.13657   -0.02827   -0.05570
 50 H     0.01103    0.02165    0.00193
 51 H    -0.00595    0.01784    0.00177
 52 H     0.00445    0.01359    0.00316
 53 H     0.00185    0.00346    0.00387
 54 H     0.00417    0.00355    0.00395
 55 H     0.00999    0.00305   -0.00461
 56 H     0.00545    0.00313    0.00521
 57 H     0.00945    0.01098    0.00040
 58 H     0.00797    0.00668    0.00017
 59 H     0.00206    0.00212    0.00380
 60 H     0.00508    0.01227    0.00036
 61 H     0.00292    0.00997    0.00352
 62 H    -0.00224    0.00883    0.00402
 63 H    -0.00359    0.01290    0.00307
 64 H    -0.00134    0.00162   -0.00350
 65 H     0.00512    0.00356    0.00813
 66 O     0.01635    0.01983   -0.01759
 67 O     0.00371    0.00928    0.00546
 68 O     0.00167    0.00258    0.01078
 69 O     0.00767    0.00741    0.00203
 70 O     0.00841    0.00295    0.00374
 71 O    -0.00026    0.01003    0.00142
 72 O     0.00677    0.01464   -0.00152
 73 O     0.00423    0.01460    0.00356

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158555    1.471437   14.203213    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456007    3.682366   14.175799    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759568    1.472656   14.202891    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024762    3.686601   14.182103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313258    4.421603   16.331827    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039227    2.191813   16.346590    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727001    4.426518   16.252475    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470798    2.185039   16.277982    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741731    5.920593   14.188910    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026865    8.139443   14.184955    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306405    5.896789   14.207495    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591836    8.143365   14.177278    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602784    6.636791   16.266047    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312840    8.836304   16.286230    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027355    6.637373   16.298339    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311683    1.457734   14.192975    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594043    3.687289   14.181656    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193101    4.429495   16.239218    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622140    2.180824   16.337901    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169627    5.919799   14.178422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455701    8.138854   14.175141    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746542    8.868251   16.260160    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457310    6.651347   16.288390    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171991    8.860292   16.256119    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432378    1.880113   19.784902    ( 0.0000,  0.0000,  0.0000)
  49 H      6.362604    2.950636   17.231416    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719953    2.587837   20.040591    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000628    4.682663   19.664257    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179376    4.562759   18.594143    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752252    3.978668   19.688075    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365203    4.899804   18.539266    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757092    1.528723   20.264830    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658890    3.105978   20.301699    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377993    6.172359   19.673988    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359955    7.069373   18.574626    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106125    6.833153   20.134100    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024916    9.002748   19.651911    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203589    8.944483   18.579760    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814093    8.458130   19.708893    ( 0.0000,  0.0000,  0.0000)
  63 H      1.332933    9.385454   18.558177    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658634    5.910286   20.082903    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616841    7.633905   20.097700    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641238    2.728533   19.619674    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021832    4.638350   19.582634    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371002    0.384543   19.559211    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188895    2.338131   20.654242    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505301    7.021261   19.571585    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042454    8.914684   19.571813    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328479    4.857198   19.542991    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113009    6.779769   20.476357    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:17  -5.07   +inf  -270.417689    3             
iter:   2  15:46:20  -5.21  -3.56  -270.416610    2             
iter:   3  15:47:24  -6.03  -3.72  -270.415692    2             
iter:   4  15:48:27  -5.76  -4.15  -270.415733    3             
iter:   5  15:49:30  -7.16  -4.50  -270.415662    2             
iter:   6  15:50:34  -6.98  -4.52  -270.415650    2             
iter:   7  15:51:37  -7.23  -4.64  -270.415634    2             
iter:   8  15:52:41  -8.23  -4.86  -270.415627    2             

Converged after 8 iterations.

Dipole moment: (38.779357, -5.596752, 0.075068) |e|*Ang

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

Kinetic:       -608.466662
Potential:     +455.438043
External:        +0.000000
XC:            -128.081989
Entropy (-ST):   -0.517334
Local:          +10.953648
--------------------------
Free energy:   -270.674294
Extrapolated:  -270.415627

Fermi level: -2.26349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52448    0.23287
  0   296     -2.48726    0.22590
  0   297     -2.35039    0.17614
  0   298     -2.03056    0.02218

  1   295     -2.59596    0.24132
  1   296     -2.54208    0.23548
  1   297     -2.43317    0.21128
  1   298     -2.37115    0.18646



Forces in eV/Ang:
  0 Cu    0.00219   -0.00080    0.03680
  1 Cu   -0.00643   -0.00107    0.04616
  2 Cu   -0.00123   -0.00407    0.03790
  3 Cu    0.00370   -0.00042    0.02719
  4 Cu    0.00003   -0.02807   -0.09265
  5 Cu    0.00905    0.01889    0.04755
  6 Cu    0.00477   -0.02993   -0.05133
  7 Cu   -0.00459   -0.01009   -0.06901
  8 Cu   -0.00183    0.00248    0.00243
  9 Cu    0.00079    0.00121   -0.00171
 10 Cu    0.00087    0.00196    0.00066
 11 Cu   -0.00126    0.00261   -0.00613
 12 Cu   -0.00783    0.01707   -0.01650
 13 Cu   -0.00437    0.00581   -0.00100
 14 Cu   -0.00327    0.00669   -0.00166
 15 Cu   -0.00709    0.00420   -0.00023
 16 Cu   -0.00025    0.00282    0.04662
 17 Cu    0.00991   -0.00002    0.03725
 18 Cu    0.00530    0.00098    0.03523
 19 Cu   -0.00711   -0.00068    0.03884
 20 Cu   -0.00221   -0.05195   -0.02823
 21 Cu    0.00981    0.00660   -0.07186
 22 Cu   -0.01410    0.00407   -0.07645
 23 Cu    0.00037    0.00261   -0.00036
 24 Cu    0.00113    0.00330   -0.00092
 25 Cu    0.00023    0.00438   -0.00352
 26 Cu    0.00161    0.00250   -0.00013
 27 Cu    0.00095    0.00409   -0.00189
 28 Cu    0.00323    0.00361   -0.00156
 29 Cu   -0.00198    0.00860   -0.00197
 30 Cu    0.00056    0.00033    0.04677
 31 Cu    0.00382   -0.00049    0.04482
 32 Cu    0.01813    0.00358   -0.08009
 33 Cu    0.00935   -0.02870   -0.08942
 34 Cu    0.00284    0.00163    0.00020
 35 Cu    0.00091    0.00036    0.00226
 36 Cu    0.00033    0.00459   -0.00387
 37 Cu   -0.00226    0.00772    0.01089
 38 Cu   -0.00316    0.00492    0.03863
 39 Cu   -0.00176    0.00475    0.05196
 40 Cu   -0.00014   -0.00933   -0.09067
 41 Cu    0.01722   -0.01672   -0.07897
 42 Cu    0.01681   -0.00146   -0.05013
 43 Cu    0.00106    0.00229   -0.00185
 44 Cu    0.00018    0.00257   -0.00057
 45 Cu    0.00056    0.00456   -0.00131
 46 Cu    0.00141    0.00579   -0.00145
 47 Cu   -0.00053    0.00628    0.00271
 48 H     0.00474    0.04309    0.01645
 49 H    -0.14014   -0.02764   -0.05864
 50 H     0.00605    0.01867    0.00884
 51 H    -0.00633    0.01806    0.00157
 52 H     0.00083    0.01417    0.00614
 53 H     0.00333    0.00427    0.00587
 54 H     0.00181    0.00458    0.00076
 55 H     0.00444   -0.00291   -0.00837
 56 H     0.01243   -0.00720    0.00916
 57 H     0.00767    0.00464    0.00068
 58 H     0.00624    0.00504    0.00530
 59 H     0.00249    0.00052    0.00291
 60 H     0.00496    0.00835    0.00092
 61 H     0.00259    0.00781    0.00345
 62 H    -0.00631    0.00009    0.00680
 63 H    -0.00592    0.01459    0.01310
 64 H     0.00110    0.00607   -0.00113
 65 H     0.00282    0.00523    0.00599
 66 O     0.05293   -0.01165    0.00030
 67 O     0.00250    0.00698    0.00184
 68 O     0.00919    0.01823   -0.00869
 69 O     0.00090    0.03590   -0.00203
 70 O    -0.00854   -0.00109   -0.00381
 71 O    -0.00335   -0.00458   -0.00139
 72 O     0.00646    0.01198    0.00340
 73 O     0.00267    0.00126    0.00167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158619    1.471338   14.203103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455929    3.682314   14.175738    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759664    1.472646   14.203005    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024740    3.686513   14.182267    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313276    4.421251   16.332183    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039770    2.191976   16.347242    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727015    4.426414   16.252498    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471092    2.184954   16.277905    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741677    5.920534   14.188907    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026787    8.139337   14.184961    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306364    5.896643   14.207568    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591746    8.143318   14.177256    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602642    6.636740   16.266059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312710    8.836180   16.286155    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027264    6.637195   16.298364    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311570    1.457682   14.192961    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593961    3.687246   14.181555    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193109    4.429472   16.239017    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622446    2.180538   16.337282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169599    5.919815   14.178424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455740    8.138835   14.175147    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746548    8.868213   16.260332    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457266    6.651324   16.288448    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172000    8.860114   16.255994    ( 0.0000,  0.0000,  0.0000)
  48 H      0.431270    1.881241   19.781902    ( 0.0000,  0.0000,  0.0000)
  49 H      6.364629    2.950334   17.232220    ( 0.0000,  0.0000,  0.0000)
  50 H      6.718794    2.588535   20.040035    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000632    4.682652   19.664102    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180362    4.562429   18.594580    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751412    3.978918   19.687359    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365977    4.900000   18.539213    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757419    1.528534   20.265013    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658904    3.105808   20.302448    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378950    6.173449   19.674069    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360831    7.070088   18.574657    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106205    6.833421   20.134157    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025080    9.004129   19.652316    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203530    8.945537   18.580087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813605    8.459149   19.708848    ( 0.0000,  0.0000,  0.0000)
  63 H      1.334063    9.384852   18.557577    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658583    5.910238   20.082568    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616991    7.634003   20.098094    ( 0.0000,  0.0000,  0.0000)
  66 O      7.640439    2.729712   19.618827    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022063    4.638501   19.582918    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370715    0.385623   19.558712    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189060    2.338471   20.654508    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505587    7.021816   19.571630    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042355    8.915222   19.572055    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328553    4.857294   19.542845    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113103    6.779872   20.476239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:46  -5.40   +inf  -270.415266    3             
iter:   2  15:55:49  -6.71  -4.25  -270.415215    2             
iter:   3  15:56:53  -7.11  -4.34  -270.415239    2             
iter:   4  15:57:56  -5.97  -4.29  -270.415322    2             
iter:   5  15:58:59  -7.07  -4.58  -270.415233    2             
iter:   6  16:00:03  -6.84  -4.65  -270.415198    2             
iter:   7  16:01:06  -6.96  -4.79  -270.415195    2             
iter:   8  16:02:09  -7.90  -5.05  -270.415192    2             

Converged after 8 iterations.

Dipole moment: (38.827611, -5.641223, 0.075020) |e|*Ang

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

Kinetic:       -608.556180
Potential:     +455.518178
External:        +0.000000
XC:            -128.073338
Entropy (-ST):   -0.517357
Local:          +10.954827
--------------------------
Free energy:   -270.673871
Extrapolated:  -270.415192

Fermi level: -2.26305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52400    0.23287
  0   296     -2.48686    0.22590
  0   297     -2.34994    0.17613
  0   298     -2.03008    0.02217

  1   295     -2.59552    0.24132
  1   296     -2.54170    0.23549
  1   297     -2.43291    0.21134
  1   298     -2.37064    0.18643



Forces in eV/Ang:
  0 Cu    0.00212   -0.00075    0.03827
  1 Cu   -0.00623   -0.00113    0.04777
  2 Cu   -0.00147   -0.00404    0.03929
  3 Cu    0.00329   -0.00040    0.02875
  4 Cu    0.00003   -0.02819   -0.09214
  5 Cu    0.00870    0.01894    0.04784
  6 Cu    0.00484   -0.03016   -0.05103
  7 Cu   -0.00432   -0.01018   -0.06859
  8 Cu   -0.00129    0.00216    0.00364
  9 Cu    0.00079    0.00084   -0.00011
 10 Cu    0.00096    0.00191    0.00252
 11 Cu   -0.00105    0.00176   -0.00481
 12 Cu   -0.00617    0.01736   -0.01729
 13 Cu   -0.00606    0.00387   -0.00123
 14 Cu   -0.00357    0.00510   -0.00135
 15 Cu   -0.00540    0.00406   -0.00028
 16 Cu    0.00010    0.00279    0.04812
 17 Cu    0.01003    0.00006    0.03884
 18 Cu    0.00510    0.00103    0.03668
 19 Cu   -0.00698   -0.00055    0.04014
 20 Cu   -0.00189   -0.05198   -0.02787
 21 Cu    0.01001    0.00649   -0.07138
 22 Cu   -0.01401    0.00420   -0.07601
 23 Cu   -0.00010    0.00244    0.00035
 24 Cu    0.00159    0.00400    0.00018
 25 Cu    0.00111    0.00447   -0.00258
 26 Cu    0.00226    0.00248    0.00089
 27 Cu    0.00240    0.00356   -0.00290
 28 Cu    0.00363    0.00503   -0.00158
 29 Cu   -0.00097    0.00872   -0.00264
 30 Cu    0.00085    0.00040    0.04823
 31 Cu    0.00402   -0.00056    0.04632
 32 Cu    0.01819    0.00361   -0.07987
 33 Cu    0.00910   -0.02897   -0.08944
 34 Cu    0.00266    0.00148    0.00163
 35 Cu    0.00129    0.00082    0.00367
 36 Cu   -0.00001    0.00413   -0.00316
 37 Cu   -0.00220    0.00814    0.01060
 38 Cu   -0.00330    0.00478    0.03993
 39 Cu   -0.00201    0.00479    0.05336
 40 Cu   -0.00041   -0.00920   -0.09013
 41 Cu    0.01709   -0.01679   -0.07886
 42 Cu    0.01640   -0.00143   -0.05000
 43 Cu    0.00051    0.00221   -0.00047
 44 Cu   -0.00066    0.00307    0.00069
 45 Cu    0.00074    0.00702   -0.00191
 46 Cu   -0.00050    0.00566   -0.00212
 47 Cu   -0.00017    0.00615    0.00178
 48 H     0.01428    0.02737    0.02240
 49 H    -0.14463   -0.02710   -0.06112
 50 H     0.01950    0.01992    0.00420
 51 H    -0.00125    0.01822    0.00052
 52 H    -0.00118    0.01428    0.00652
 53 H     0.00580    0.00631    0.00632
 54 H     0.00063    0.00570   -0.00216
 55 H     0.00966    0.00924   -0.00322
 56 H     0.00186    0.00734    0.00177
 57 H     0.00629    0.00150    0.00037
 58 H     0.00481    0.00483    0.00298
 59 H     0.00233   -0.00000    0.00190
 60 H    -0.00007    0.00653    0.00108
 61 H     0.00282    0.00731    0.00048
 62 H    -0.00119    0.00596    0.00581
 63 H    -0.00716    0.01584    0.00814
 64 H     0.00219    0.00836    0.00028
 65 H     0.00204    0.00524    0.00438
 66 O     0.02790    0.00341    0.00204
 67 O    -0.00217    0.00891    0.00045
 68 O     0.00517    0.00685   -0.00300
 69 O     0.00663    0.00591   -0.00310
 70 O    -0.00592    0.00209   -0.00225
 71 O     0.00229   -0.00150    0.00001
 72 O     0.00494    0.00924    0.00272
 73 O     0.00173   -0.00242    0.00192

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158706    1.471217   14.203031    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455832    3.682237   14.175724    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759787    1.472615   14.203182    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024749    3.686384   14.182522    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313378    4.420770   16.332641    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040438    2.192102   16.348033    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727059    4.426251   16.252597    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471448    2.184833   16.277848    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741595    5.920453   14.188938    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026717    8.139220   14.185010    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306334    5.896469   14.207700    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591663    8.143269   14.177280    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602521    6.636652   16.266052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312622    8.836051   16.286078    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027192    6.636961   16.298393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311483    1.457604   14.193005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593896    3.687192   14.181506    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193135    4.429386   16.238822    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.622880    2.180176   16.336545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169542    5.919818   14.178474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455768    8.138824   14.175179    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746572    8.868193   16.260526    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457191    6.651265   16.288486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172027    8.859920   16.255863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.429718    1.882749   19.778416    ( 0.0000,  0.0000,  0.0000)
  49 H      6.367029    2.949925   17.233168    ( 0.0000,  0.0000,  0.0000)
  50 H      6.717416    2.589281   20.039484    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000654    4.682621   19.663894    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181389    4.561889   18.595158    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750508    3.979340   19.686559    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366801    4.900414   18.539045    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757723    1.528351   20.265264    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658822    3.105618   20.303319    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379966    6.174550   19.674137    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361819    7.070946   18.574726    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106296    6.833606   20.134131    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025170    9.005645   19.652830    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203413    8.946813   18.580435    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813016    8.460377   19.708862    ( 0.0000,  0.0000,  0.0000)
  63 H      1.335319    9.384236   18.556905    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658621    5.910259   20.082168    ( 0.0000,  0.0000,  0.0000)
  65 H      4.617062    7.634090   20.098467    ( 0.0000,  0.0000,  0.0000)
  66 O      7.639580    2.730798   19.617853    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022261    4.638343   19.583185    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370472    0.386916   19.557907    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189139    2.338714   20.654863    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505650    7.022399   19.571591    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042223    8.915557   19.572306    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328662    4.857501   19.542698    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113175    6.779782   20.476037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:04:15  -5.11   +inf  -270.415195    2             
iter:   2  16:05:18  -5.78  -3.84  -270.415092    2             
iter:   3  16:06:22  -6.62  -3.91  -270.414686    2             
iter:   4  16:07:25  -5.50  -4.30  -270.414734    2             
iter:   5  16:08:28  -6.62  -4.47  -270.414614    2             
iter:   6  16:09:32  -6.60  -4.55  -270.414569    2             
iter:   7  16:10:35  -7.14  -4.73  -270.414566    2             
iter:   8  16:11:39  -8.10  -5.02  -270.414569    2             

Converged after 8 iterations.

Dipole moment: (38.872921, -5.669172, 0.075479) |e|*Ang

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

Kinetic:       -608.590930
Potential:     +455.552371
External:        +0.000000
XC:            -128.073694
Entropy (-ST):   -0.517370
Local:          +10.956369
--------------------------
Free energy:   -270.673253
Extrapolated:  -270.414569

Fermi level: -2.26326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52421    0.23287
  0   296     -2.48701    0.22589
  0   297     -2.35010    0.17610
  0   298     -2.03028    0.02217

  1   295     -2.59578    0.24132
  1   296     -2.54193    0.23549
  1   297     -2.43315    0.21135
  1   298     -2.37077    0.18639



Forces in eV/Ang:
  0 Cu    0.00223   -0.00094    0.03663
  1 Cu   -0.00638   -0.00113    0.04616
  2 Cu   -0.00121   -0.00412    0.03787
  3 Cu    0.00362   -0.00041    0.02711
  4 Cu    0.00033   -0.02806   -0.09176
  5 Cu    0.00943    0.01888    0.04748
  6 Cu    0.00419   -0.02993   -0.05125
  7 Cu   -0.00472   -0.01033   -0.06890
  8 Cu   -0.00124    0.00271    0.00231
  9 Cu    0.00187    0.00124   -0.00107
 10 Cu    0.00132    0.00191    0.00104
 11 Cu   -0.00146    0.00256   -0.00596
 12 Cu   -0.00718    0.01835   -0.01692
 13 Cu   -0.00536    0.00465   -0.00177
 14 Cu   -0.00311    0.00616   -0.00053
 15 Cu   -0.00616    0.00487   -0.00104
 16 Cu   -0.00025    0.00289    0.04662
 17 Cu    0.00989    0.00002    0.03719
 18 Cu    0.00532    0.00112    0.03513
 19 Cu   -0.00715   -0.00061    0.03872
 20 Cu   -0.00238   -0.05223   -0.02816
 21 Cu    0.00979    0.00619   -0.07105
 22 Cu   -0.01419    0.00428   -0.07662
 23 Cu    0.00051    0.00220   -0.00004
 24 Cu    0.00115    0.00347   -0.00052
 25 Cu    0.00003    0.00452   -0.00326
 26 Cu    0.00180    0.00234   -0.00027
 27 Cu    0.00172    0.00317   -0.00127
 28 Cu    0.00332    0.00412   -0.00092
 29 Cu   -0.00150    0.00872   -0.00155
 30 Cu    0.00049    0.00025    0.04667
 31 Cu    0.00384   -0.00051    0.04471
 32 Cu    0.01794    0.00348   -0.08040
 33 Cu    0.00930   -0.02881   -0.09022
 34 Cu    0.00282    0.00169    0.00042
 35 Cu    0.00109    0.00063    0.00268
 36 Cu    0.00061    0.00452   -0.00143
 37 Cu   -0.00278    0.00892    0.01044
 38 Cu   -0.00316    0.00494    0.03859
 39 Cu   -0.00169    0.00482    0.05184
 40 Cu   -0.00013   -0.00925   -0.09064
 41 Cu    0.01720   -0.01692   -0.07928
 42 Cu    0.01665   -0.00145   -0.05030
 43 Cu    0.00106    0.00209   -0.00193
 44 Cu    0.00060    0.00253   -0.00057
 45 Cu    0.00163    0.00512   -0.00173
 46 Cu    0.00140    0.00512   -0.00056
 47 Cu   -0.00022    0.00577    0.00136
 48 H     0.03576   -0.00853    0.03177
 49 H    -0.14729   -0.02640   -0.06346
 50 H     0.03811    0.02217   -0.00246
 51 H     0.00254    0.01788   -0.00005
 52 H    -0.00198    0.01344    0.00134
 53 H     0.00936    0.00969    0.00683
 54 H    -0.00031    0.00660    0.00069
 55 H     0.01366    0.01809    0.00120
 56 H    -0.00812    0.02072   -0.00428
 57 H     0.00237    0.00224    0.00006
 58 H     0.00230    0.00491   -0.00464
 59 H     0.00261   -0.00089    0.00048
 60 H    -0.00306    0.00432    0.00124
 61 H     0.00286    0.00615   -0.00177
 62 H     0.00717    0.01736    0.00359
 63 H    -0.00804    0.01703   -0.00512
 64 H     0.00143    0.00663    0.00037
 65 H     0.00172    0.00342    0.00325
 66 O    -0.01843    0.04382    0.01109
 67 O    -0.00807    0.01222    0.00594
 68 O    -0.00076   -0.01128    0.01796
 69 O     0.01473   -0.01911   -0.00257
 70 O    -0.00021   -0.00099    0.00814
 71 O     0.00529   -0.00249    0.00388
 72 O     0.00240    0.00656    0.00190
 73 O     0.00133    0.00084    0.00333

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158821    1.471088   14.202963    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455744    3.682147   14.175735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759952    1.472559   14.203387    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024781    3.686232   14.182846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313552    4.420161   16.333237    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041262    2.192202   16.348963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727153    4.426051   16.252804    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471854    2.184692   16.277795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741501    5.920339   14.188995    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026647    8.139075   14.185086    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306287    5.896262   14.207880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591579    8.143214   14.177326    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602404    6.636508   16.266071    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312575    8.835889   16.286020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027130    6.636662   16.298458    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311431    1.457503   14.193079    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593843    3.687118   14.181488    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193199    4.429238   16.238690    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.623441    2.179749   16.335678    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169470    5.919802   14.178536    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455821    8.138805   14.175206    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746641    8.868137   16.260746    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457139    6.651152   16.288548    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172076    8.859693   16.255717    ( 0.0000,  0.0000,  0.0000)
  48 H      0.428275    1.883666   19.774696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.369807    2.949394   17.234243    ( 0.0000,  0.0000,  0.0000)
  50 H      6.716301    2.590113   20.038754    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000800    4.682517   19.663617    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182419    4.561027   18.595742    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749634    3.980048   19.685672    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367644    4.901115   18.538827    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758103    1.528392   20.265719    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658367    3.105749   20.304152    ( 0.0000,  0.0000,  0.0000)
  57 H      0.380913    6.175674   19.674177    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362838    7.071950   18.574619    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106397    6.833663   20.133959    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025086    9.007206   19.653456    ( 0.0000,  0.0000,  0.0000)
  61 H      4.203232    8.948277   18.580738    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812545    8.462129   19.708876    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336661    9.383652   18.555801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658739    5.910283   20.081700    ( 0.0000,  0.0000,  0.0000)
  65 H      4.617023    7.634093   20.098761    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637377    2.732873   19.617001    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022255    4.637891   19.583581    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370114    0.387919   19.557361    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189350    2.338130   20.655327    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505615    7.022924   19.571740    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042127    8.915624   19.572674    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328736    4.857754   19.542521    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113203    6.779556   20.475773    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:13:44  -5.16   +inf  -270.413975    3             
iter:   2  16:14:47  -6.52  -4.15  -270.413891    2             
iter:   3  16:15:51  -6.58  -4.24  -270.413888    2             
iter:   4  16:16:54  -6.52  -4.23  -270.413843    2             
iter:   5  16:17:58  -6.90  -4.37  -270.413867    2             
iter:   6  16:19:01  -7.08  -4.56  -270.413853    2             
iter:   7  16:20:04  -6.92  -4.73  -270.413832    2             
iter:   8  16:21:08  -8.28  -4.91  -270.413834    2             

Converged after 8 iterations.

Dipole moment: (38.993752, -5.679506, 0.074820) |e|*Ang

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

Kinetic:       -608.503794
Potential:     +455.470334
External:        +0.000000
XC:            -128.075801
Entropy (-ST):   -0.517393
Local:          +10.954124
--------------------------
Free energy:   -270.672530
Extrapolated:  -270.413834

Fermi level: -2.26372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52464    0.23286
  0   296     -2.48751    0.22590
  0   297     -2.35052    0.17608
  0   298     -2.03074    0.02217

  1   295     -2.59624    0.24132
  1   296     -2.54241    0.23549
  1   297     -2.43377    0.21140
  1   298     -2.37118    0.18637



Forces in eV/Ang:
  0 Cu    0.00203   -0.00091    0.03678
  1 Cu   -0.00620   -0.00115    0.04660
  2 Cu   -0.00144   -0.00400    0.03801
  3 Cu    0.00311   -0.00039    0.02743
  4 Cu    0.00031   -0.02824   -0.09113
  5 Cu    0.00882    0.01902    0.04776
  6 Cu    0.00444   -0.03021   -0.05066
  7 Cu   -0.00424   -0.01034   -0.06836
  8 Cu   -0.00095    0.00219    0.00143
  9 Cu    0.00165    0.00101   -0.00111
 10 Cu    0.00130    0.00231    0.00109
 11 Cu   -0.00102    0.00191   -0.00636
 12 Cu   -0.00605    0.01913   -0.01949
 13 Cu   -0.00683    0.00362   -0.00310
 14 Cu   -0.00320    0.00509   -0.00221
 15 Cu   -0.00510    0.00411    0.00001
 16 Cu    0.00014    0.00278    0.04683
 17 Cu    0.01014    0.00013    0.03758
 18 Cu    0.00500    0.00108    0.03522
 19 Cu   -0.00709   -0.00056    0.03880
 20 Cu   -0.00170   -0.05230   -0.02737
 21 Cu    0.01014    0.00591   -0.07025
 22 Cu   -0.01411    0.00443   -0.07577
 23 Cu    0.00011    0.00210   -0.00077
 24 Cu    0.00216    0.00390   -0.00107
 25 Cu    0.00150    0.00455   -0.00361
 26 Cu    0.00278    0.00199   -0.00086
 27 Cu    0.00326    0.00303   -0.00313
 28 Cu    0.00462    0.00452   -0.00196
 29 Cu    0.00009    0.00851   -0.00343
 30 Cu    0.00090    0.00038    0.04698
 31 Cu    0.00416   -0.00058    0.04502
 32 Cu    0.01820    0.00351   -0.07995
 33 Cu    0.00889   -0.02921   -0.09017
 34 Cu    0.00298    0.00160   -0.00025
 35 Cu    0.00149    0.00138    0.00220
 36 Cu    0.00043    0.00487   -0.00261
 37 Cu   -0.00295    0.00922    0.01213
 38 Cu   -0.00322    0.00476    0.03853
 39 Cu   -0.00199    0.00479    0.05196
 40 Cu   -0.00065   -0.00900   -0.08983
 41 Cu    0.01695   -0.01704   -0.07927
 42 Cu    0.01602   -0.00146   -0.05009
 43 Cu    0.00022    0.00218   -0.00183
 44 Cu   -0.00102    0.00264   -0.00064
 45 Cu    0.00116    0.00689   -0.00253
 46 Cu   -0.00094    0.00521   -0.00269
 47 Cu    0.00005    0.00566    0.00173
 48 H     0.01832    0.02133    0.02832
 49 H    -0.15227   -0.02590   -0.06613
 50 H     0.01691    0.01871    0.00965
 51 H    -0.00380    0.01674    0.00075
 52 H    -0.00394    0.01199    0.00193
 53 H     0.00932    0.01006    0.00813
 54 H    -0.00182    0.00657    0.00417
 55 H     0.00295    0.00017   -0.00690
 56 H     0.00780   -0.00360    0.00667
 57 H    -0.00169    0.00170    0.00028
 58 H     0.00113    0.00433    0.00040
 59 H     0.00206   -0.00158   -0.00037
 60 H     0.00316    0.00062    0.00083
 61 H     0.00202    0.00455    0.00228
 62 H    -0.00125    0.00393    0.00578
 63 H    -0.00895    0.01643    0.00566
 64 H     0.00026    0.00396    0.00126
 65 H     0.00188    0.00107    0.00220
 66 O     0.03684    0.00717    0.00390
 67 O     0.00143    0.01097    0.00356
 68 O     0.00667    0.01292    0.00070
 69 O     0.00094    0.03087   -0.00493
 70 O     0.00357    0.00028    0.00124
 71 O    -0.00254    0.00153   -0.00117
 72 O     0.00532    0.00765   -0.00299
 73 O     0.00315    0.00659    0.00454

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.158982    1.470929   14.202870    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455662    3.682031   14.175781    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760166    1.472487   14.203628    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024863    3.686031   14.183254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313872    4.419389   16.333953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042233    2.192226   16.350016    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727316    4.425766   16.253090    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472365    2.184498   16.277787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741381    5.920182   14.189065    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026610    8.138906   14.185179    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306271    5.896011   14.208115    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591528    8.143136   14.177382    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602348    6.636282   16.266065    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312623    8.835691   16.285955    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027142    6.636264   16.298514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311425    1.457368   14.193168    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593819    3.687048   14.181494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193306    4.429019   16.238608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.624158    2.179242   16.334701    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169356    5.919762   14.178618    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455851    8.138776   14.175225    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746754    8.868090   16.260974    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457040    6.650965   16.288574    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172164    8.859416   16.255572    ( 0.0000,  0.0000,  0.0000)
  48 H      0.426374    1.884828   19.770614    ( 0.0000,  0.0000,  0.0000)
  49 H      6.373023    2.948712   17.235463    ( 0.0000,  0.0000,  0.0000)
  50 H      6.714779    2.590885   20.038209    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000885    4.682215   19.663283    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183366    4.559612   18.596346    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748798    3.981122   19.684702    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368446    4.902198   18.538658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758204    1.528060   20.266161    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657996    3.105418   20.305294    ( 0.0000,  0.0000,  0.0000)
  57 H      0.381606    6.176791   19.674190    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363823    7.073100   18.574457    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106474    6.833518   20.133557    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024978    9.008637   19.654189    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202941    8.949884   18.581121    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811929    8.464045   19.708957    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338043    9.383093   18.554545    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658917    5.910190   20.081174    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616828    7.633880   20.098889    ( 0.0000,  0.0000,  0.0000)
  66 O      7.635363    2.734899   19.616071    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022317    4.636956   19.584050    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369860    0.389347   19.556561    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189262    2.338165   20.655842    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505568    7.023412   19.571878    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041801    8.915462   19.573011    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328862    4.858100   19.542139    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113224    6.779333   20.475452    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:23:13  -5.00   +inf  -270.413254    2             
iter:   2  16:24:17  -6.30  -4.05  -270.413024    2             
iter:   3  16:25:20  -6.64  -4.14  -270.412990    2             
iter:   4  16:26:24  -5.46  -4.16  -270.413123    2             
iter:   5  16:27:27  -6.34  -4.38  -270.412887    2             
iter:   6  16:28:30  -6.41  -4.56  -270.412861    2             
iter:   7  16:29:34  -7.16  -4.72  -270.412878    2             
iter:   8  16:30:37  -7.55  -4.89  -270.412891    2             

Converged after 8 iterations.

Dipole moment: (39.089595, -5.658059, 0.073418) |e|*Ang

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

Kinetic:       -608.684318
Potential:     +455.630423
External:        +0.000000
XC:            -128.055042
Entropy (-ST):   -0.517384
Local:          +10.954738
--------------------------
Free energy:   -270.671583
Extrapolated:  -270.412891

Fermi level: -2.26443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52536    0.23287
  0   296     -2.48819    0.22589
  0   297     -2.35113    0.17603
  0   298     -2.03147    0.02217

  1   295     -2.59698    0.24132
  1   296     -2.54315    0.23550
  1   297     -2.43472    0.21148
  1   298     -2.37190    0.18638



Forces in eV/Ang:
  0 Cu    0.00208   -0.00098    0.03823
  1 Cu   -0.00604   -0.00107    0.04767
  2 Cu   -0.00149   -0.00411    0.03967
  3 Cu    0.00309   -0.00030    0.02864
  4 Cu    0.00028   -0.02823   -0.08910
  5 Cu    0.00928    0.01878    0.04868
  6 Cu    0.00456   -0.03004   -0.04945
  7 Cu   -0.00433   -0.01076   -0.06709
  8 Cu   -0.00101    0.00284    0.00102
  9 Cu    0.00216    0.00125   -0.00054
 10 Cu    0.00129    0.00190    0.00096
 11 Cu   -0.00153    0.00275   -0.00670
 12 Cu   -0.00498    0.02173   -0.01867
 13 Cu   -0.00686    0.00218   -0.00296
 14 Cu   -0.00368    0.00658   -0.00062
 15 Cu   -0.00672    0.00483    0.00190
 16 Cu    0.00022    0.00288    0.04814
 17 Cu    0.01009   -0.00009    0.03892
 18 Cu    0.00518    0.00117    0.03637
 19 Cu   -0.00686   -0.00059    0.04030
 20 Cu   -0.00170   -0.05245   -0.02655
 21 Cu    0.01035    0.00562   -0.06866
 22 Cu   -0.01391    0.00432   -0.07530
 23 Cu    0.00036    0.00209    0.00042
 24 Cu    0.00155    0.00355   -0.00033
 25 Cu    0.00074    0.00466   -0.00337
 26 Cu    0.00243    0.00217   -0.00094
 27 Cu    0.00227    0.00256    0.00032
 28 Cu    0.00427    0.00433    0.00080
 29 Cu   -0.00067    0.00859   -0.00169
 30 Cu    0.00092    0.00023    0.04836
 31 Cu    0.00404   -0.00042    0.04627
 32 Cu    0.01810    0.00324   -0.07901
 33 Cu    0.00874   -0.02881   -0.08944
 34 Cu    0.00374    0.00169   -0.00024
 35 Cu    0.00185    0.00040    0.00250
 36 Cu    0.00002    0.00372   -0.00018
 37 Cu   -0.00205    0.01017    0.01652
 38 Cu   -0.00348    0.00491    0.04048
 39 Cu   -0.00214    0.00480    0.05354
 40 Cu   -0.00053   -0.00919   -0.08889
 41 Cu    0.01677   -0.01697   -0.07811
 42 Cu    0.01533   -0.00149   -0.04902
 43 Cu    0.00126    0.00182   -0.00250
 44 Cu    0.00044    0.00200   -0.00046
 45 Cu    0.00204    0.00522   -0.00143
 46 Cu    0.00159    0.00479   -0.00099
 47 Cu    0.00011    0.00617    0.00454
 48 H     0.01391    0.03147    0.02945
 49 H    -0.15534   -0.02530   -0.06893
 50 H     0.01295    0.01897    0.01286
 51 H    -0.00529    0.01591    0.00122
 52 H    -0.00590    0.01143    0.00365
 53 H     0.00821    0.00753    0.00878
 54 H    -0.00311    0.00633   -0.00065
 55 H     0.00634    0.00804   -0.00262
 56 H    -0.00039    0.00671    0.00098
 57 H    -0.00250   -0.00172    0.00067
 58 H     0.00033    0.00330    0.00706
 59 H     0.00085   -0.00058   -0.00054
 60 H     0.00290   -0.00294    0.00001
 61 H     0.00155    0.00220    0.00307
 62 H    -0.00077    0.00201    0.00519
 63 H    -0.01047    0.01568    0.01265
 64 H    -0.00094    0.00245    0.00305
 65 H     0.00252   -0.00016    0.00066
 66 O     0.04593   -0.00651    0.00189
 67 O     0.00336    0.01555   -0.00371
 68 O     0.00419    0.01287   -0.00512
 69 O     0.00496    0.00412   -0.00470
 70 O     0.00520    0.00755   -0.00788
 71 O     0.00077    0.00792   -0.00197
 72 O     0.00912    0.01258    0.00096
 73 O     0.00455    0.00744    0.00381

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.159197    1.470759   14.202732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455610    3.681899   14.175893    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760436    1.472380   14.203901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024984    3.685808   14.183749    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314408    4.418508   16.334861    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043367    2.192101   16.351210    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727547    4.425440   16.253528    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472938    2.184268   16.277908    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741245    5.919975   14.189194    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026591    8.138697   14.185323    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306261    5.895714   14.208424    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591503    8.143040   14.177449    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602325    6.635940   16.266166    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312769    8.835444   16.285989    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027216    6.635751   16.298629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311502    1.457199   14.193272    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593844    3.686945   14.181539    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193448    4.428671   16.238683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.625090    2.178673   16.333766    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169236    5.919680   14.178702    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455913    8.138710   14.175246    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746954    8.867987   16.261254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456989    6.650676   16.288625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172302    8.859098   16.255539    ( 0.0000,  0.0000,  0.0000)
  48 H      0.423814    1.886618   19.766256    ( 0.0000,  0.0000,  0.0000)
  49 H      6.376700    2.947857   17.236792    ( 0.0000,  0.0000,  0.0000)
  50 H      6.712654    2.591555   20.038000    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000845    4.681583   19.662909    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184123    4.557428   18.597028    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747973    3.982510   19.683651    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369141    4.903731   18.538357    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758118    1.527549   20.266756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657438    3.104904   20.306554    ( 0.0000,  0.0000,  0.0000)
  57 H      0.381943    6.177757   19.674183    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364698    7.074355   18.574473    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106460    6.833162   20.132863    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024816    9.009717   19.654989    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202509    8.951520   18.581622    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811160    8.466034   19.709090    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339369    9.382556   18.553406    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659116    5.909867   20.080648    ( 0.0000,  0.0000,  0.0000)
  65 H      4.616451    7.633339   20.098736    ( 0.0000,  0.0000,  0.0000)
  66 O      7.633914    2.736317   19.615003    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022526    4.635559   19.584320    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369631    0.391221   19.555272    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188997    2.337847   20.656415    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505543    7.024121   19.571654    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041330    8.915250   19.573272    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329184    4.858739   19.541665    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113268    6.779114   20.475023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:35:51  -4.86   +inf  -270.412322    3             
iter:   2  16:36:55  -5.82  -3.77  -270.412091    3             
iter:   3  16:37:58  -6.43  -3.91  -270.411786    2             
iter:   4  16:39:01  -6.13  -4.08  -270.411750    2             
iter:   5  16:40:05  -6.01  -4.26  -270.411763    2             
iter:   6  16:41:08  -6.80  -4.49  -270.411702    2             
iter:   7  16:42:12  -6.29  -4.59  -270.411692    2             
iter:   8  16:43:15  -7.78  -4.85  -270.411685    2             

Converged after 8 iterations.

Dipole moment: (39.139604, -5.608635, 0.074418) |e|*Ang

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

Kinetic:       -608.642928
Potential:     +455.595464
External:        +0.000000
XC:            -128.063289
Entropy (-ST):   -0.517443
Local:          +10.957789
--------------------------
Free energy:   -270.670407
Extrapolated:  -270.411685

Fermi level: -2.26423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52516    0.23286
  0   296     -2.48805    0.22591
  0   297     -2.35090    0.17602
  0   298     -2.03118    0.02216

  1   295     -2.59685    0.24133
  1   296     -2.54299    0.23550
  1   297     -2.43453    0.21148
  1   298     -2.37158    0.18632



Forces in eV/Ang:
  0 Cu    0.00229   -0.00117    0.03661
  1 Cu   -0.00659   -0.00130    0.04690
  2 Cu   -0.00094   -0.00401    0.03781
  3 Cu    0.00359   -0.00043    0.02751
  4 Cu    0.00117   -0.02800   -0.08897
  5 Cu    0.01020    0.01915    0.04758
  6 Cu    0.00308   -0.03015   -0.04946
  7 Cu   -0.00457   -0.01070   -0.06782
  8 Cu    0.00036    0.00233    0.00084
  9 Cu    0.00350    0.00130   -0.00150
 10 Cu    0.00159    0.00303   -0.00002
 11 Cu   -0.00176    0.00245   -0.00775
 12 Cu   -0.00806    0.02302   -0.02104
 13 Cu   -0.00938    0.00352   -0.00420
 14 Cu   -0.00240    0.00535   -0.00239
 15 Cu   -0.00299    0.00405   -0.00079
 16 Cu   -0.00050    0.00283    0.04689
 17 Cu    0.00992    0.00031    0.03741
 18 Cu    0.00516    0.00121    0.03535
 19 Cu   -0.00769   -0.00043    0.03894
 20 Cu   -0.00275   -0.05288   -0.02634
 21 Cu    0.00965    0.00522   -0.06792
 22 Cu   -0.01484    0.00441   -0.07508
 23 Cu    0.00148    0.00187   -0.00123
 24 Cu    0.00208    0.00307   -0.00184
 25 Cu    0.00017    0.00454   -0.00490
 26 Cu    0.00274    0.00146   -0.00158
 27 Cu    0.00380    0.00370   -0.00206
 28 Cu    0.00431    0.00318   -0.00060
 29 Cu    0.00000    0.00886   -0.00189
 30 Cu    0.00014    0.00027    0.04694
 31 Cu    0.00403   -0.00064    0.04492
 32 Cu    0.01778    0.00347   -0.08007
 33 Cu    0.00934   -0.02924   -0.09046
 34 Cu    0.00199    0.00210   -0.00182
 35 Cu    0.00140    0.00168    0.00068
 36 Cu    0.00231    0.00614   -0.00236
 37 Cu   -0.00501    0.01009    0.01370
 38 Cu   -0.00272    0.00476    0.03831
 39 Cu   -0.00117    0.00492    0.05186
 40 Cu   -0.00021   -0.00901   -0.08955
 41 Cu    0.01754   -0.01760   -0.07926
 42 Cu    0.01671   -0.00168   -0.04959
 43 Cu    0.00160    0.00166   -0.00240
 44 Cu    0.00023    0.00193   -0.00043
 45 Cu    0.00152    0.00554   -0.00265
 46 Cu    0.00045    0.00579   -0.00098
 47 Cu    0.00147    0.00395    0.00137
 48 H     0.04108   -0.01098    0.03876
 49 H    -0.16202   -0.02428   -0.07155
 50 H     0.04107    0.02396    0.00045
 51 H     0.00208    0.01479    0.00128
 52 H    -0.00429    0.00874   -0.00544
 53 H     0.00941    0.00527    0.00874
 54 H    -0.00334    0.00688   -0.00617
 55 H     0.00704    0.00958   -0.00123
 56 H    -0.00662    0.01427   -0.00265
 57 H    -0.00332   -0.00009   -0.00023
 58 H    -0.00170    0.00381   -0.00514
 59 H     0.00134    0.00244   -0.00120
 60 H    -0.00185   -0.00419   -0.00150
 61 H     0.00139    0.00130   -0.00270
 62 H     0.00973    0.01636    0.00087
 63 H    -0.01097    0.01619   -0.00314
 64 H    -0.00084    0.00283    0.00549
 65 H     0.00265    0.00234   -0.00172
 66 O    -0.01856    0.04178    0.01436
 67 O    -0.00648    0.02372    0.00691
 68 O    -0.00451   -0.01305    0.02342
 69 O     0.01534   -0.00624   -0.00284
 70 O     0.01034    0.00766    0.01024
 71 O     0.00571    0.00907    0.00671
 72 O     0.00736    0.01298    0.00934
 73 O     0.00236   -0.00129    0.00286

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.159534    1.470552   14.202534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455645    3.681754   14.176044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.760778    1.472281   14.204165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025147    3.685548   14.184309    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315072    4.417520   16.335928    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044580    2.191851   16.352504    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727920    4.425008   16.254065    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473745    2.183960   16.278068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741142    5.919703   14.189323    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026617    8.138417   14.185463    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306237    5.895354   14.208760    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591520    8.142887   14.177505    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602406    6.635509   16.266294    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313028    8.835090   16.286088    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027397    6.635108   16.298812    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311595    1.457008   14.193327    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593904    3.686860   14.181548    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193732    4.428274   16.238854    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.626142    2.178011   16.332754    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169127    5.919539   14.178797    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456004    8.138594   14.175273    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747234    8.867824   16.261545    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456947    6.650305   16.288708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172556    8.858632   16.255503    ( 0.0000,  0.0000,  0.0000)
  48 H      0.421681    1.887308   19.762081    ( 0.0000,  0.0000,  0.0000)
  49 H      6.380810    2.946862   17.238227    ( 0.0000,  0.0000,  0.0000)
  50 H      6.711036    2.592260   20.037666    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000982    4.680424   19.662501    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184712    4.554112   18.597406    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747221    3.984137   19.682492    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369696    4.905809   18.537670    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757860    1.526842   20.267580    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656446    3.104443   20.307759    ( 0.0000,  0.0000,  0.0000)
  57 H      0.381806    6.178599   19.674112    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365317    7.075721   18.574170    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106334    6.832672   20.131791    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024377    9.010272   19.655768    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201914    8.953084   18.582003    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810645    8.468654   19.709094    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340565    9.382071   18.551764    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659336    5.909252   20.080216    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615836    7.632490   20.098126    ( 0.0000,  0.0000,  0.0000)
  66 O      7.630432    2.738997   19.614328    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022488    4.633863   19.584802    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369060    0.392459   19.554657    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188982    2.336628   20.657123    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505726    7.025070   19.571771    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040888    8.914994   19.573809    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329641    4.859720   19.541434    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113214    6.778496   20.474413    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:20  -4.75   +inf  -270.410880    3             
iter:   2  16:46:24  -6.10  -3.99  -270.410523    2             
iter:   3  16:47:27  -6.51  -4.01  -270.410436    2             
iter:   4  16:48:30  -4.99  -4.10  -270.411015    3             
iter:   5  16:49:34  -5.81  -4.21  -270.410330    2             
iter:   6  16:50:37  -5.93  -4.42  -270.410271    2             
iter:   7  16:51:40  -7.23  -4.61  -270.410262    2             
iter:   8  16:52:44  -7.74  -4.79  -270.410260    2             

Converged after 8 iterations.

Dipole moment: (39.291318, -5.552091, 0.072102) |e|*Ang

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

Kinetic:       -608.651887
Potential:     +455.585783
External:        +0.000000
XC:            -128.037318
Entropy (-ST):   -0.517464
Local:          +10.951893
--------------------------
Free energy:   -270.668992
Extrapolated:  -270.410260

Fermi level: -2.26569

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52674    0.23288
  0   296     -2.48962    0.22593
  0   297     -2.35236    0.17602
  0   298     -2.03260    0.02215

  1   295     -2.59837    0.24133
  1   296     -2.54454    0.23551
  1   297     -2.43627    0.21157
  1   298     -2.37307    0.18633



Forces in eV/Ang:
  0 Cu    0.00251   -0.00120    0.03780
  1 Cu   -0.00692   -0.00132    0.04805
  2 Cu   -0.00057   -0.00399    0.03914
  3 Cu    0.00424   -0.00047    0.02865
  4 Cu    0.00161   -0.02802   -0.08650
  5 Cu    0.01139    0.01899    0.04837
  6 Cu    0.00223   -0.02992   -0.04789
  7 Cu   -0.00501   -0.01091   -0.06637
  8 Cu    0.00079    0.00279    0.00064
  9 Cu    0.00462    0.00102   -0.00176
 10 Cu    0.00195    0.00289   -0.00022
 11 Cu   -0.00239    0.00247   -0.00826
 12 Cu   -0.00868    0.02394   -0.02423
 13 Cu   -0.00868    0.00362   -0.00698
 14 Cu   -0.00178    0.00561   -0.00498
 15 Cu   -0.00375    0.00360   -0.00031
 16 Cu   -0.00123    0.00284    0.04827
 17 Cu    0.00966    0.00030    0.03877
 18 Cu    0.00556    0.00123    0.03636
 19 Cu   -0.00798   -0.00042    0.04009
 20 Cu   -0.00305   -0.05316   -0.02534
 21 Cu    0.00958    0.00452   -0.06605
 22 Cu   -0.01503    0.00438   -0.07409
 23 Cu    0.00186    0.00164   -0.00109
 24 Cu    0.00152    0.00363   -0.00161
 25 Cu   -0.00003    0.00444   -0.00547
 26 Cu    0.00240    0.00136   -0.00189
 27 Cu    0.00284    0.00378   -0.00198
 28 Cu    0.00345    0.00326   -0.00168
 29 Cu   -0.00035    0.00948   -0.00409
 30 Cu   -0.00045    0.00024    0.04814
 31 Cu    0.00374   -0.00063    0.04595
 32 Cu    0.01758    0.00308   -0.07926
 33 Cu    0.00988   -0.02887   -0.08966
 34 Cu    0.00156    0.00244   -0.00141
 35 Cu    0.00123    0.00078    0.00076
 36 Cu    0.00244    0.00539   -0.00265
 37 Cu   -0.00500    0.01019    0.01751
 38 Cu   -0.00239    0.00482    0.04007
 39 Cu   -0.00062    0.00499    0.05303
 40 Cu    0.00016   -0.00919   -0.08844
 41 Cu    0.01760   -0.01755   -0.07835
 42 Cu    0.01669   -0.00197   -0.04843
 43 Cu    0.00244    0.00146   -0.00341
 44 Cu    0.00170    0.00174   -0.00060
 45 Cu    0.00227    0.00472   -0.00386
 46 Cu    0.00284    0.00586   -0.00314
 47 Cu    0.00200    0.00562    0.00198
 48 H     0.00726    0.05048    0.03087
 49 H    -0.16692   -0.02365   -0.07485
 50 H     0.00533    0.01952    0.01878
 51 H    -0.00520    0.01459    0.00357
 52 H    -0.00619    0.00892    0.00673
 53 H     0.01117    0.00742    0.00986
 54 H    -0.00451    0.00518    0.01281
 55 H     0.00071   -0.00144   -0.00520
 56 H     0.01285   -0.01477    0.01027
 57 H    -0.00135   -0.00052    0.00023
 58 H    -0.00032    0.00236    0.00885
 59 H     0.00140    0.00548    0.00016
 60 H     0.00330   -0.00560   -0.00214
 61 H    -0.00000   -0.00068    0.00481
 62 H    -0.00999   -0.01499    0.00644
 63 H    -0.01179    0.01476    0.02494
 64 H    -0.00172    0.00093    0.00674
 65 H     0.00572    0.00153   -0.00069
 66 O     0.07543   -0.02799    0.00147
 67 O     0.00420    0.01992   -0.01060
 68 O     0.01322    0.03379   -0.01528
 69 O    -0.01029    0.03824   -0.00967
 70 O     0.00154    0.00938   -0.00753
 71 O     0.00018    0.01010   -0.00392
 72 O     0.00387    0.00586   -0.01267
 73 O     0.00172    0.00136    0.00011

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160034    1.470324   14.202254    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455833    3.681583   14.176232    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761213    1.472182   14.204400    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025332    3.685253   14.184927    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315863    4.416418   16.337060    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045917    2.191451   16.353769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728498    4.424460   16.254595    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474793    2.183537   16.278304    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741099    5.919346   14.189458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026667    8.138079   14.185611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306190    5.894916   14.209108    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591568    8.142662   14.177538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602561    6.634973   16.266464    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313373    8.834618   16.286224    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027694    6.634332   16.298981    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311684    1.456808   14.193344    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593998    3.686756   14.181514    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194190    4.427779   16.239128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627326    2.177223   16.331827    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169075    5.919320   14.178866    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456200    8.138406   14.175303    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747643    8.867538   16.261801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457034    6.649834   16.288732    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172970    8.858071   16.255497    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418511    1.889591   19.757896    ( 0.0000,  0.0000,  0.0000)
  49 H      6.385420    2.945786   17.239722    ( 0.0000,  0.0000,  0.0000)
  50 H      6.708352    2.592724   20.038086    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000987    4.678524   19.662172    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185007    4.549345   18.597996    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746655    3.986106   19.681254    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370030    4.908417   18.537448    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757134    1.525308   20.268457    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655947    3.102581   20.309459    ( 0.0000,  0.0000,  0.0000)
  57 H      0.381181    6.179257   19.673984    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365652    7.077105   18.574165    ( 0.0000,  0.0000,  0.0000)
  59 H      6.106045    6.832153   20.130340    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023850    9.010081   19.656456    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201080    8.954387   18.582595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809473    8.470432   19.709212    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341521    9.381583   18.550931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659521    5.908157   20.079946    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615047    7.631206   20.097008    ( 0.0000,  0.0000,  0.0000)
  66 O      7.629132    2.739736   19.613520    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022681    4.631492   19.584675    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368940    0.395126   19.552993    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188068    2.336447   20.657655    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505683    7.026346   19.571429    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040217    8.914697   19.574136    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330062    4.860736   19.540427    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112973    6.777497   20.473442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:50  -4.63   +inf  -270.409843    3             
iter:   2  16:55:53  -5.56  -3.64  -270.409018    3             
iter:   3  16:56:56  -6.08  -3.77  -270.408913    3             
iter:   4  16:58:00  -6.12  -3.89  -270.408694    3             
iter:   5  16:59:03  -5.94  -4.10  -270.408523    2             
iter:   6  17:00:07  -6.58  -4.16  -270.408509    2             
iter:   7  17:01:10  -6.35  -4.39  -270.408561    2             
iter:   8  17:02:13  -7.38  -4.57  -270.408570    2             
iter:   9  17:03:17  -6.75  -4.56  -270.408518    2             
iter:  10  17:04:21  -7.78  -4.81  -270.408534    2             

Converged after 10 iterations.

Dipole moment: (39.307616, -5.428268, 0.073039) |e|*Ang

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

Kinetic:       -608.658035
Potential:     +455.603071
External:        +0.000000
XC:            -128.053574
Entropy (-ST):   -0.517482
Local:          +10.958745
--------------------------
Free energy:   -270.667275
Extrapolated:  -270.408534

Fermi level: -2.26495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52595    0.23288
  0   296     -2.48892    0.22594
  0   297     -2.35154    0.17597
  0   298     -2.03183    0.02214

  1   295     -2.59782    0.24135
  1   296     -2.54393    0.23553
  1   297     -2.43569    0.21162
  1   298     -2.37231    0.18632



Forces in eV/Ang:
  0 Cu    0.00258   -0.00117    0.03774
  1 Cu   -0.00677   -0.00121    0.04795
  2 Cu   -0.00069   -0.00407    0.03885
  3 Cu    0.00407   -0.00032    0.02839
  4 Cu    0.00207   -0.02786   -0.08551
  5 Cu    0.01200    0.01862    0.04814
  6 Cu    0.00190   -0.02979   -0.04747
  7 Cu   -0.00489   -0.01145   -0.06602
  8 Cu    0.00049    0.00240    0.00228
  9 Cu    0.00420    0.00120   -0.00127
 10 Cu    0.00212    0.00188    0.00017
 11 Cu   -0.00197    0.00286   -0.00903
 12 Cu   -0.00733    0.02648   -0.02257
 13 Cu   -0.00932    0.00284   -0.00346
 14 Cu   -0.00304    0.00544   -0.00308
 15 Cu   -0.00352    0.00440    0.00319
 16 Cu   -0.00112    0.00290    0.04795
 17 Cu    0.00963    0.00014    0.03855
 18 Cu    0.00559    0.00125    0.03624
 19 Cu   -0.00779   -0.00048    0.04005
 20 Cu   -0.00318   -0.05357   -0.02482
 21 Cu    0.00966    0.00417   -0.06491
 22 Cu   -0.01522    0.00453   -0.07418
 23 Cu    0.00239    0.00223   -0.00054
 24 Cu    0.00176    0.00329   -0.00128
 25 Cu    0.00010    0.00470   -0.00531
 26 Cu    0.00238    0.00135   -0.00139
 27 Cu    0.00297    0.00274    0.00118
 28 Cu    0.00325    0.00329    0.00202
 29 Cu   -0.00030    0.00993   -0.00113
 30 Cu   -0.00039    0.00022    0.04790
 31 Cu    0.00371   -0.00048    0.04560
 32 Cu    0.01757    0.00281   -0.07941
 33 Cu    0.01006   -0.02863   -0.09005
 34 Cu    0.00206    0.00166   -0.00104
 35 Cu    0.00183    0.00061    0.00157
 36 Cu    0.00240    0.00438   -0.00018
 37 Cu   -0.00321    0.01037    0.02094
 38 Cu   -0.00258    0.00482    0.03984
 39 Cu   -0.00078    0.00486    0.05307
 40 Cu    0.00036   -0.00943   -0.08819
 41 Cu    0.01778   -0.01797   -0.07789
 42 Cu    0.01657   -0.00198   -0.04820
 43 Cu    0.00305    0.00133   -0.00293
 44 Cu    0.00222    0.00130   -0.00030
 45 Cu    0.00298    0.00466   -0.00052
 46 Cu    0.00394    0.00540    0.00021
 47 Cu    0.00235    0.00561    0.00377
 48 H     0.06338   -0.03802    0.05132
 49 H    -0.17458   -0.02222   -0.07823
 50 H     0.05569    0.02481   -0.00519
 51 H     0.00400    0.01593    0.00155
 52 H    -0.00312    0.01025   -0.01115
 53 H     0.01357    0.00250    0.00728
 54 H    -0.00395    0.00360   -0.01413
 55 H     0.01489    0.02674    0.00667
 56 H    -0.02923    0.04379   -0.01866
 57 H    -0.00084    0.00721   -0.00120
 58 H    -0.00236    0.00320   -0.00674
 59 H    -0.00076    0.00764    0.00253
 60 H    -0.00213   -0.00359   -0.00434
 61 H     0.00146   -0.00214   -0.00480
 62 H     0.02403    0.03051   -0.00445
 63 H    -0.01387    0.01983   -0.01524
 64 H    -0.00409   -0.00412    0.00216
 65 H     0.00785    0.00066    0.00092
 66 O    -0.04713    0.06959    0.00941
 67 O    -0.01141    0.02442    0.00894
 68 O    -0.01922   -0.04377    0.04488
 69 O     0.02840   -0.05844    0.00553
 70 O     0.00773    0.00416    0.01205
 71 O     0.00775    0.00815    0.00670
 72 O    -0.00283    0.00584    0.02208
 73 O     0.00454    0.01026    0.00076

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160704    1.470049   14.201970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456163    3.681397   14.176490    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761748    1.472024   14.204610    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025572    3.684942   14.185572    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316870    4.415300   16.338372    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047348    2.190833   16.355159    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729247    4.423767   16.255214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476119    2.183024   16.278808    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741155    5.918927   14.189630    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026755    8.137655   14.185790    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306130    5.894403   14.209483    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591646    8.142351   14.177571    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602800    6.634264   16.266855    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313794    8.834018   16.286604    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028133    6.633426   16.299295    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311793    1.456559   14.193334    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594162    3.686622   14.181469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194840    4.427116   16.239646    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628744    2.176282   16.331163    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169119    5.919003   14.178938    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456544    8.138109   14.175357    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748229    8.867095   16.262192    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457328    6.649221   16.288868    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173584    8.857398   16.255610    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417278    1.888924   19.754981    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390464    2.944822   17.241198    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707243    2.593126   20.038118    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001355    4.675715   19.661827    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185133    4.542870   18.597853    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746444    3.988139   19.679796    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370155    4.911480   18.536321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756733    1.524310   20.269995    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653843    3.102205   20.310086    ( 0.0000,  0.0000,  0.0000)
  57 H      0.380008    6.180092   19.673711    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365502    7.078498   18.573662    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105407    6.831694   20.128603    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022947    9.009110   19.656882    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200084    8.955221   18.582882    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809365    8.473589   19.708879    ( 0.0000,  0.0000,  0.0000)
  63 H      1.342050    9.381354   18.548912    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659517    5.906199   20.079597    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614128    7.629352   20.095395    ( 0.0000,  0.0000,  0.0000)
  66 O      7.623907    2.743350   19.613017    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022311    4.628411   19.584891    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367609    0.395193   19.553404    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188253    2.332179   20.658787    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505666    7.027666   19.571617    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039694    8.914206   19.574783    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330063    4.861767   19.540409    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112613    6.776501   20.472080    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:01  -4.40   +inf  -270.408676    2             
iter:   2  17:07:04  -4.99  -3.42  -270.408317    2             
iter:   3  17:08:08  -5.86  -3.51  -270.406412    2             
iter:   4  17:09:11  -5.14  -3.88  -270.406599    3             
iter:   5  17:10:14  -6.27  -4.06  -270.406199    2             
iter:   6  17:11:18  -6.09  -4.11  -270.406025    2             
iter:   7  17:12:21  -6.76  -4.41  -270.406017    2             
iter:   8  17:13:24  -7.30  -4.54  -270.406002    2             
iter:   9  17:14:28  -7.74  -4.53  -270.406005    2             

Converged after 9 iterations.

Dipole moment: (39.525843, -5.322124, 0.070005) |e|*Ang

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

Kinetic:       -608.717613
Potential:     +455.618205
External:        +0.000000
XC:            -127.994884
Entropy (-ST):   -0.517587
Local:          +10.947080
--------------------------
Free energy:   -270.664799
Extrapolated:  -270.406005

Fermi level: -2.26773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52898    0.23292
  0   296     -2.49198    0.22600
  0   297     -2.35443    0.17603
  0   298     -2.03431    0.02208

  1   295     -2.60068    0.24136
  1   296     -2.54679    0.23554
  1   297     -2.43859    0.21167
  1   298     -2.37504    0.18630



Forces in eV/Ang:
  0 Cu    0.00231   -0.00103    0.03747
  1 Cu   -0.00596   -0.00114    0.04776
  2 Cu   -0.00128   -0.00384    0.03883
  3 Cu    0.00310   -0.00024    0.02858
  4 Cu    0.00205   -0.02790   -0.08504
  5 Cu    0.01206    0.01843    0.04723
  6 Cu    0.00244   -0.02987   -0.04806
  7 Cu   -0.00442   -0.01194   -0.06652
  8 Cu   -0.00141    0.00282    0.00201
  9 Cu    0.00209    0.00130   -0.00330
 10 Cu    0.00142    0.00109   -0.00114
 11 Cu   -0.00099    0.00323   -0.01075
 12 Cu   -0.00939    0.02821   -0.03127
 13 Cu   -0.00592    0.00509   -0.01068
 14 Cu   -0.00218    0.00948   -0.01104
 15 Cu   -0.00578    0.00314   -0.00573
 16 Cu    0.00001    0.00265    0.04754
 17 Cu    0.00994   -0.00011    0.03808
 18 Cu    0.00525    0.00118    0.03592
 19 Cu   -0.00715   -0.00057    0.03986
 20 Cu   -0.00280   -0.05390   -0.02504
 21 Cu    0.01003    0.00360   -0.06429
 22 Cu   -0.01501    0.00434   -0.07521
 23 Cu    0.00250    0.00363   -0.00080
 24 Cu    0.00227    0.00308   -0.00118
 25 Cu    0.00107    0.00579   -0.00573
 26 Cu    0.00265    0.00183   -0.00123
 27 Cu    0.00256    0.00420   -0.00564
 28 Cu    0.00259    0.00108   -0.00640
 29 Cu   -0.00084    0.01162   -0.00715
 30 Cu    0.00042    0.00040    0.04768
 31 Cu    0.00394   -0.00035    0.04534
 32 Cu    0.01804    0.00298   -0.08049
 33 Cu    0.00991   -0.02857   -0.09118
 34 Cu    0.00400    0.00133   -0.00080
 35 Cu    0.00280   -0.00025    0.00163
 36 Cu    0.00197    0.00776   -0.00863
 37 Cu   -0.00711    0.01141    0.01666
 38 Cu   -0.00332    0.00467    0.03954
 39 Cu   -0.00168    0.00473    0.05286
 40 Cu    0.00036   -0.00940   -0.08909
 41 Cu    0.01775   -0.01828   -0.07820
 42 Cu    0.01597   -0.00236   -0.04854
 43 Cu    0.00341    0.00164   -0.00282
 44 Cu    0.00191    0.00091   -0.00107
 45 Cu    0.00405    0.00117   -0.00811
 46 Cu    0.00542    0.00575   -0.00623
 47 Cu    0.00157    0.00466   -0.00280
 48 H    -0.04091    0.13352    0.02176
 49 H    -0.17972   -0.02242   -0.08046
 50 H    -0.03031    0.01352    0.03569
 51 H    -0.02040    0.01616    0.00465
 52 H    -0.00607    0.00842    0.01412
 53 H     0.00065   -0.00361    0.01186
 54 H    -0.00589    0.00115    0.02960
 55 H    -0.02741   -0.05760   -0.02924
 56 H     0.06322   -0.08970    0.04365
 57 H     0.00302    0.00610    0.00208
 58 H     0.00134    0.00295    0.01893
 59 H     0.00552    0.00797    0.00255
 60 H     0.01354   -0.00373   -0.00207
 61 H     0.00040   -0.00256    0.00880
 62 H    -0.04208   -0.06411    0.01725
 63 H    -0.01281    0.01332    0.06583
 64 H     0.00212    0.00652    0.00479
 65 H     0.00392    0.00785   -0.00008
 66 O     0.16346   -0.11443   -0.00760
 67 O     0.02033   -0.00038   -0.01087
 68 O     0.03712    0.08529   -0.05609
 69 O    -0.04400    0.17591   -0.01138
 70 O    -0.00860    0.00106   -0.01777
 71 O    -0.01532   -0.00028   -0.01557
 72 O     0.00674    0.01486   -0.02503
 73 O    -0.00455   -0.01139   -0.00216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160715    1.470045   14.201968    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456167    3.681396   14.176480    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761757    1.472003   14.204587    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025593    3.684945   14.185553    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316885    4.415326   16.338300    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047395    2.190816   16.355091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729288    4.423785   16.255139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476144    2.182995   16.278761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741178    5.918932   14.189634    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026768    8.137637   14.185797    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306139    5.894402   14.209482    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591654    8.142340   14.177572    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602812    6.634248   16.266824    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313800    8.833971   16.286560    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028156    6.633423   16.299257    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311818    1.456546   14.193331    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594187    3.686607   14.181468    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194872    4.427122   16.239598    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628739    2.176265   16.331175    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169143    5.918988   14.178940    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456570    8.138083   14.175353    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748274    8.867023   16.262133    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457387    6.649198   16.288818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173614    8.857367   16.255559    ( 0.0000,  0.0000,  0.0000)
  48 H      0.416580    1.890195   19.754974    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390483    2.944879   17.241155    ( 0.0000,  0.0000,  0.0000)
  50 H      6.706666    2.592982   20.038497    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001162    4.675514   19.661859    ( 0.0000,  0.0000,  0.0000)
  52 H      4.185067    4.542500   18.597977    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746381    3.988064   19.679813    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370095    4.911519   18.536627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756356    1.523471   20.269709    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654568    3.101016   20.310539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379941    6.180109   19.673718    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365434    7.078484   18.573850    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105398    6.831707   20.128559    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023051    9.008951   19.656846    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200050    8.955098   18.582968    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808856    8.472802   19.709030    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341964    9.381336   18.549586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659542    5.906138   20.079607    ( 0.0000,  0.0000,  0.0000)
  65 H      4.614050    7.629319   20.095290    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625466    2.741895   19.612903    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022552    4.627961   19.584741    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367989    0.396063   19.552721    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187700    2.333963   20.658721    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505482    7.027627   19.571396    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039478    8.914067   19.574589    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330081    4.861864   19.540096    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112476    6.776255   20.471971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:48  -5.02   +inf  -270.409658    3             
iter:   2  17:19:52  -5.12  -3.47  -270.408336    3             
iter:   3  17:20:55  -5.87  -3.64  -270.407223    2             
iter:   4  17:21:58  -5.82  -3.98  -270.406912    3             
iter:   5  17:23:02  -6.27  -4.23  -270.406809    2             
iter:   6  17:24:05  -6.65  -4.14  -270.406794    2             
iter:   7  17:25:09  -6.47  -4.57  -270.406875    2             
iter:   8  17:26:12  -7.62  -4.66  -270.406869    2             

Converged after 8 iterations.

Dipole moment: (39.440176, -5.278952, 0.069399) |e|*Ang

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

Kinetic:       -609.084870
Potential:     +455.961763
External:        +0.000000
XC:            -127.987775
Entropy (-ST):   -0.517458
Local:          +10.962742
--------------------------
Free energy:   -270.665598
Extrapolated:  -270.406869

Fermi level: -2.26735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52838    0.23288
  0   296     -2.49149    0.22598
  0   297     -2.35389    0.17595
  0   298     -2.03426    0.02215

  1   295     -2.60035    0.24136
  1   296     -2.54646    0.23555
  1   297     -2.43831    0.21170
  1   298     -2.37476    0.18634



Forces in eV/Ang:
  0 Cu    0.00237   -0.00105    0.03916
  1 Cu   -0.00651   -0.00114    0.04949
  2 Cu   -0.00100   -0.00388    0.04043
  3 Cu    0.00360   -0.00028    0.02980
  4 Cu    0.00232   -0.02763   -0.08275
  5 Cu    0.01202    0.01839    0.04938
  6 Cu    0.00200   -0.02959   -0.04524
  7 Cu   -0.00426   -0.01188   -0.06431
  8 Cu   -0.00025    0.00173    0.00458
  9 Cu    0.00330    0.00056   -0.00074
 10 Cu    0.00181    0.00162    0.00174
 11 Cu   -0.00108    0.00224   -0.00880
 12 Cu   -0.00732    0.02816   -0.02374
 13 Cu   -0.00924    0.00290   -0.00300
 14 Cu   -0.00210    0.00509   -0.00114
 15 Cu   -0.00198    0.00354    0.00172
 16 Cu   -0.00068    0.00276    0.04973
 17 Cu    0.00979    0.00019    0.04028
 18 Cu    0.00539    0.00113    0.03787
 19 Cu   -0.00756   -0.00048    0.04170
 20 Cu   -0.00247   -0.05415   -0.02265
 21 Cu    0.01016    0.00349   -0.06226
 22 Cu   -0.01525    0.00466   -0.07204
 23 Cu    0.00227    0.00204    0.00011
 24 Cu    0.00302    0.00352   -0.00058
 25 Cu    0.00212    0.00485   -0.00514
 26 Cu    0.00365    0.00130    0.00049
 27 Cu    0.00433    0.00377    0.00227
 28 Cu    0.00413    0.00262    0.00306
 29 Cu   -0.00006    0.01028    0.00142
 30 Cu    0.00009    0.00036    0.04939
 31 Cu    0.00393   -0.00047    0.04699
 32 Cu    0.01797    0.00244   -0.07783
 33 Cu    0.01028   -0.02836   -0.08856
 34 Cu    0.00365    0.00139    0.00054
 35 Cu    0.00252   -0.00002    0.00251
 36 Cu    0.00245    0.00565   -0.00093
 37 Cu   -0.00373    0.01005    0.02118
 38 Cu   -0.00275    0.00464    0.04152
 39 Cu   -0.00115    0.00484    0.05470
 40 Cu    0.00005   -0.00970   -0.08591
 41 Cu    0.01785   -0.01862   -0.07616
 42 Cu    0.01613   -0.00238   -0.04628
 43 Cu    0.00254    0.00176   -0.00152
 44 Cu    0.00058    0.00133    0.00099
 45 Cu    0.00279    0.00414    0.00157
 46 Cu    0.00370    0.00617    0.00248
 47 Cu    0.00294    0.00385    0.00426
 48 H     0.02778    0.02495    0.04510
 49 H    -0.18372   -0.02126   -0.08166
 50 H     0.02604    0.01905    0.00845
 51 H    -0.00356    0.01944    0.00178
 52 H    -0.00489    0.01811    0.00365
 53 H     0.00522   -0.00424    0.00971
 54 H    -0.00479   -0.00172    0.00758
 55 H     0.00878    0.01285   -0.00040
 56 H    -0.00113    0.00717   -0.00139
 57 H     0.00541    0.00543    0.00113
 58 H    -0.00073    0.00226    0.00348
 59 H     0.00356    0.00772    0.00476
 60 H     0.00157   -0.00138   -0.00331
 61 H     0.00293   -0.00401   -0.00190
 62 H    -0.00077   -0.01056    0.00356
 63 H    -0.01482    0.01767    0.01955
 64 H    -0.00070    0.00281    0.00073
 65 H     0.00524    0.00641    0.00216
 66 O     0.03989   -0.00690   -0.00401
 67 O    -0.00137    0.01316   -0.00859
 68 O     0.00908    0.00222   -0.00278
 69 O     0.00062    0.01181   -0.00527
 70 O    -0.00299    0.00744   -0.00364
 71 O     0.00446    0.00293   -0.00351
 72 O     0.00172    0.01214   -0.00488
 73 O     0.00017    0.00154   -0.00158

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160760    1.470017   14.202000    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456194    3.681380   14.176499    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761782    1.471961   14.204579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025642    3.684935   14.185545    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316958    4.415367   16.338269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047458    2.190738   16.355058    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729387    4.423753   16.255124    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476265    2.182928   16.278768    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741227    5.918918   14.189658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026810    8.137600   14.185823    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306176    5.894383   14.209493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591687    8.142304   14.177602    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602866    6.634202   16.266876    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313835    8.833881   16.286609    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028222    6.633387   16.299305    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311870    1.456517   14.193343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594240    3.686575   14.181475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194954    4.427098   16.239609    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628785    2.176197   16.331260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169183    5.918953   14.178968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456609    8.138029   14.175377    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748357    8.866899   16.262150    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457494    6.649145   16.288842    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173706    8.857280   16.255550    ( 0.0000,  0.0000,  0.0000)
  48 H      0.416022    1.891418   19.755297    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390607    2.945054   17.241095    ( 0.0000,  0.0000,  0.0000)
  50 H      6.706197    2.592717   20.038943    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000984    4.675077   19.661885    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184937    4.541774   18.598095    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746303    3.987882   19.679811    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369977    4.911565   18.536984    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756058    1.522645   20.269512    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655225    3.099796   20.310871    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379818    6.180134   19.673720    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365242    7.078437   18.574036    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105342    6.831728   20.128486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023103    9.008619   19.656744    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200008    8.954790   18.582992    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808329    8.471826   19.709160    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341740    9.381351   18.550402    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659555    5.905932   20.079565    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613886    7.629211   20.095078    ( 0.0000,  0.0000,  0.0000)
  66 O      7.627116    2.740208   19.612696    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022768    4.627109   19.584429    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368423    0.396765   19.551983    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187121    2.335460   20.658667    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505143    7.027633   19.571111    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039287    8.913791   19.574336    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330043    4.862036   19.539693    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112232    6.775889   20.471726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:17  -4.98   +inf  -270.408159    3             
iter:   2  17:29:21  -5.21  -3.49  -270.407652    3             
iter:   3  17:30:24  -5.90  -3.67  -270.406289    2             
iter:   4  17:31:28  -6.09  -3.99  -270.406264    3             
iter:   5  17:32:31  -6.09  -4.18  -270.406252    2             
iter:   6  17:33:34  -6.74  -4.38  -270.406163    2             
iter:   7  17:34:38  -6.31  -4.59  -270.406127    2             
iter:   8  17:35:41  -7.95  -4.80  -270.406115    2             

Converged after 8 iterations.

Dipole moment: (39.345181, -5.217130, 0.074256) |e|*Ang

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

Kinetic:       -608.473234
Potential:     +455.437369
External:        +0.000000
XC:            -128.074715
Entropy (-ST):   -0.517593
Local:          +10.963261
--------------------------
Free energy:   -270.664912
Extrapolated:  -270.406115

Fermi level: -2.26424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52537    0.23290
  0   296     -2.48836    0.22597
  0   297     -2.35088    0.17600
  0   298     -2.03077    0.02207

  1   295     -2.59729    0.24136
  1   296     -2.54330    0.23554
  1   297     -2.43506    0.21165
  1   298     -2.37156    0.18630



Forces in eV/Ang:
  0 Cu    0.00240   -0.00121    0.03846
  1 Cu   -0.00557   -0.00100    0.04844
  2 Cu   -0.00155   -0.00420    0.03958
  3 Cu    0.00278   -0.00012    0.02934
  4 Cu    0.00214   -0.02803   -0.08597
  5 Cu    0.01216    0.01806    0.04675
  6 Cu    0.00286   -0.03002   -0.04920
  7 Cu   -0.00438   -0.01226   -0.06730
  8 Cu   -0.00099    0.00276    0.00316
  9 Cu    0.00238    0.00091   -0.00252
 10 Cu    0.00133    0.00076   -0.00103
 11 Cu   -0.00126    0.00330   -0.01097
 12 Cu   -0.00634    0.02662   -0.02673
 13 Cu   -0.00597    0.00364   -0.00646
 14 Cu   -0.00428    0.00738   -0.00786
 15 Cu   -0.00581    0.00462   -0.00424
 16 Cu    0.00047    0.00295    0.04788
 17 Cu    0.00991   -0.00050    0.03823
 18 Cu    0.00532    0.00155    0.03653
 19 Cu   -0.00677   -0.00068    0.04073
 20 Cu   -0.00305   -0.05388   -0.02612
 21 Cu    0.01002    0.00402   -0.06529
 22 Cu   -0.01495    0.00426   -0.07686
 23 Cu    0.00262    0.00314   -0.00110
 24 Cu    0.00177    0.00263   -0.00292
 25 Cu   -0.00003    0.00508   -0.00639
 26 Cu    0.00267    0.00262   -0.00207
 27 Cu    0.00317    0.00313   -0.00248
 28 Cu    0.00384    0.00262   -0.00177
 29 Cu   -0.00137    0.01036   -0.00394
 30 Cu    0.00060    0.00013    0.04844
 31 Cu    0.00383   -0.00015    0.04601
 32 Cu    0.01808    0.00301   -0.08134
 33 Cu    0.00972   -0.02876   -0.09196
 34 Cu    0.00486    0.00102   -0.00141
 35 Cu    0.00334   -0.00138    0.00177
 36 Cu    0.00229    0.00394   -0.00638
 37 Cu   -0.00333    0.01169    0.01767
 38 Cu   -0.00384    0.00500    0.03991
 39 Cu   -0.00203    0.00460    0.05356
 40 Cu    0.00063   -0.00948   -0.09037
 41 Cu    0.01788   -0.01832   -0.07851
 42 Cu    0.01603   -0.00202   -0.04939
 43 Cu    0.00436    0.00107   -0.00382
 44 Cu    0.00274    0.00137   -0.00186
 45 Cu    0.00360    0.00274   -0.00539
 46 Cu    0.00601    0.00501   -0.00264
 47 Cu    0.00174    0.00530   -0.00254
 48 H     0.09807   -0.09134    0.06558
 49 H    -0.18215   -0.02163   -0.08239
 50 H     0.08077    0.02557   -0.01809
 51 H     0.01254    0.01808   -0.00103
 52 H    -0.00226    0.01618   -0.01392
 53 H     0.01297   -0.00041    0.00596
 54 H    -0.00376   -0.00053   -0.02188
 55 H     0.03850    0.07174    0.02629
 56 H    -0.06480    0.09664   -0.04322
 57 H     0.00432    0.00721   -0.00041
 58 H    -0.00383    0.00314   -0.01614
 59 H    -0.00076    0.00555    0.00509
 60 H    -0.01055    0.00082   -0.00471
 61 H     0.00403   -0.00381   -0.01317
 62 H     0.03969    0.04899   -0.00952
 63 H    -0.01618    0.02406   -0.03663
 64 H    -0.00345   -0.00396   -0.00392
 65 H     0.00544    0.00201    0.00281
 66 O    -0.09561    0.11382    0.00903
 67 O    -0.02332    0.01936    0.01360
 68 O    -0.02816   -0.07718    0.07295
 69 O     0.04339   -0.14850    0.00724
 70 O     0.00489    0.00619    0.02202
 71 O     0.01841    0.00366    0.01435
 72 O    -0.00790    0.00308    0.03098
 73 O     0.00588    0.01342    0.00116

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160764    1.470016   14.202003    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456195    3.681378   14.176498    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761784    1.471955   14.204573    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025647    3.684935   14.185540    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316971    4.415367   16.338265    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047471    2.190730   16.355053    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729391    4.423750   16.255115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476272    2.182924   16.278760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741232    5.918917   14.189658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026812    8.137594   14.185820    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306176    5.894381   14.209491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591689    8.142304   14.177600    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602871    6.634195   16.266877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313840    8.833873   16.286611    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028227    6.633382   16.299305    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311878    1.456512   14.193341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594248    3.686568   14.181475    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194962    4.427088   16.239604    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628794    2.176192   16.331264    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169191    5.918948   14.178966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456618    8.138023   14.175373    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748367    8.866885   16.262143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457510    6.649137   16.288840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173714    8.857274   16.255537    ( 0.0000,  0.0000,  0.0000)
  48 H      0.416231    1.891110   19.755412    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390624    2.945075   17.241086    ( 0.0000,  0.0000,  0.0000)
  50 H      6.706359    2.592712   20.038888    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001029    4.675029   19.661876    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184932    4.541702   18.598047    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746321    3.987872   19.679798    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369969    4.911570   18.536917    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756151    1.522800   20.269598    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655047    3.100021   20.310741    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379805    6.180141   19.673715    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365211    7.078433   18.573984    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105322    6.831724   20.128482    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023063    9.008593   19.656728    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200010    8.954756   18.582950    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808430    8.471945   19.709122    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341711    9.381374   18.550282    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659546    5.905886   20.079543    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613870    7.629186   20.095060    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626787    2.740477   19.612714    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022706    4.627049   19.584459    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368337    0.396530   19.552173    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187227    2.334991   20.658702    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505134    7.027637   19.571168    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039327    8.913767   19.574373    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330007    4.862026   19.539772    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112226    6.775897   20.471708    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:37:47  -5.11   +inf  -270.407953    2             
iter:   2  17:38:50  -5.70  -3.84  -270.407004    2             
iter:   3  17:39:54  -6.37  -3.99  -270.406672    2             
iter:   4  17:40:57  -5.90  -4.43  -270.406425    2             
iter:   5  17:42:00  -6.78  -4.71  -270.406414    2             
iter:   6  17:43:04  -7.56  -4.98  -270.406407    2             

Converged after 6 iterations.

Dipole moment: (39.363064, -5.219114, 0.073588) |e|*Ang

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

Kinetic:       -608.457293
Potential:     +455.424942
External:        +0.000000
XC:            -128.067123
Entropy (-ST):   -0.517562
Local:          +10.951849
--------------------------
Free energy:   -270.665188
Extrapolated:  -270.406407

Fermi level: -2.26437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52548    0.23289
  0   296     -2.48850    0.22598
  0   297     -2.35101    0.17600
  0   298     -2.03100    0.02209

  1   295     -2.59738    0.24136
  1   296     -2.54343    0.23554
  1   297     -2.43531    0.21169
  1   298     -2.37176    0.18634



Forces in eV/Ang:
  0 Cu    0.00244   -0.00112    0.03868
  1 Cu   -0.00607   -0.00109    0.04892
  2 Cu   -0.00124   -0.00415    0.03993
  3 Cu    0.00333   -0.00024    0.02956
  4 Cu    0.00239   -0.02799   -0.08438
  5 Cu    0.01230    0.01817    0.04795
  6 Cu    0.00236   -0.02990   -0.04731
  7 Cu   -0.00440   -0.01198   -0.06576
  8 Cu   -0.00073    0.00238    0.00332
  9 Cu    0.00302    0.00071   -0.00206
 10 Cu    0.00184    0.00106   -0.00003
 11 Cu   -0.00103    0.00272   -0.00996
 12 Cu   -0.00682    0.02681   -0.02714
 13 Cu   -0.00666    0.00385   -0.00652
 14 Cu   -0.00310    0.00645   -0.00705
 15 Cu   -0.00529    0.00379   -0.00067
 16 Cu   -0.00014    0.00291    0.04868
 17 Cu    0.00987   -0.00022    0.03910
 18 Cu    0.00544    0.00137    0.03700
 19 Cu   -0.00714   -0.00059    0.04107
 20 Cu   -0.00283   -0.05399   -0.02463
 21 Cu    0.01012    0.00373   -0.06384
 22 Cu   -0.01512    0.00440   -0.07472
 23 Cu    0.00269    0.00260   -0.00056
 24 Cu    0.00230    0.00312   -0.00187
 25 Cu    0.00078    0.00497   -0.00583
 26 Cu    0.00280    0.00205   -0.00110
 27 Cu    0.00342    0.00324   -0.00233
 28 Cu    0.00417    0.00278   -0.00195
 29 Cu   -0.00065    0.01032   -0.00438
 30 Cu    0.00026    0.00023    0.04887
 31 Cu    0.00378   -0.00033    0.04645
 32 Cu    0.01797    0.00276   -0.07965
 33 Cu    0.00998   -0.02865   -0.09036
 34 Cu    0.00417    0.00127   -0.00027
 35 Cu    0.00267   -0.00095    0.00229
 36 Cu    0.00217    0.00445   -0.00438
 37 Cu   -0.00305    0.01086    0.02062
 38 Cu   -0.00334    0.00497    0.04061
 39 Cu   -0.00163    0.00472    0.05395
 40 Cu    0.00046   -0.00958   -0.08848
 41 Cu    0.01786   -0.01837   -0.07741
 42 Cu    0.01612   -0.00214   -0.04801
 43 Cu    0.00358    0.00129   -0.00302
 44 Cu    0.00214    0.00145   -0.00083
 45 Cu    0.00342    0.00326   -0.00418
 46 Cu    0.00519    0.00511   -0.00298
 47 Cu    0.00190    0.00575   -0.00046
 48 H     0.08324   -0.06767    0.06086
 49 H    -0.18254   -0.02191   -0.08160
 50 H     0.07015    0.02529   -0.01332
 51 H     0.00894    0.01797    0.00014
 52 H    -0.00256    0.01690   -0.01119
 53 H     0.01280   -0.00051    0.00666
 54 H    -0.00406   -0.00160   -0.01636
 55 H     0.03096    0.05691    0.01975
 56 H    -0.05005    0.07485   -0.03354
 57 H     0.00389    0.00702    0.00007
 58 H    -0.00300    0.00257   -0.01202
 59 H     0.00020    0.00524    0.00520
 60 H    -0.00772    0.00167   -0.00446
 61 H     0.00346   -0.00305   -0.01009
 62 H     0.03161    0.03840   -0.00585
 63 H    -0.01569    0.02358   -0.02662
 64 H    -0.00239   -0.00257   -0.00282
 65 H     0.00523    0.00294    0.00317
 66 O    -0.07919    0.10028    0.00857
 67 O    -0.01854    0.01421    0.01592
 68 O    -0.02752   -0.06106    0.06501
 69 O     0.03279   -0.12346    0.00770
 70 O     0.00232    0.00224    0.01784
 71 O     0.01228    0.00216    0.00935
 72 O    -0.00646    0.00103    0.02781
 73 O     0.00614    0.01130    0.00141

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160772    1.470012   14.202008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456201    3.681374   14.176499    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761790    1.471942   14.204565    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025657    3.684935   14.185534    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316996    4.415368   16.338256    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047493    2.190713   16.355043    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729404    4.423743   16.255098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476287    2.182914   16.278755    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741245    5.918915   14.189660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026817    8.137584   14.185817    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306176    5.894375   14.209490    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591693    8.142300   14.177599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602881    6.634181   16.266879    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313850    8.833857   16.286614    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028237    6.633371   16.299303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311893    1.456505   14.193339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594261    3.686555   14.181476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194979    4.427070   16.239599    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628815    2.176181   16.331282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169206    5.918938   14.178965    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456634    8.138013   14.175370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748386    8.866859   16.262133    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457540    6.649120   16.288834    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173731    8.857262   16.255519    ( 0.0000,  0.0000,  0.0000)
  48 H      0.416606    1.890564   19.755629    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390657    2.945118   17.241071    ( 0.0000,  0.0000,  0.0000)
  50 H      6.706653    2.592702   20.038793    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001107    4.674932   19.661862    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184920    4.541558   18.597960    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746357    3.987852   19.679775    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369952    4.911576   18.536798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756314    1.523065   20.269751    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654736    3.100407   20.310509    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379776    6.180153   19.673706    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365150    7.078425   18.573893    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105284    6.831714   20.128474    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022990    9.008543   19.656697    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200012    8.954689   18.582875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808608    8.472150   19.709059    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341654    9.381419   18.550072    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659531    5.905800   20.079502    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613838    7.629138   20.095024    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626174    2.740975   19.612748    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022596    4.626911   19.584528    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368165    0.396106   19.552530    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187407    2.334125   20.658774    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505110    7.027632   19.571269    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039388    8.913714   19.574432    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329939    4.861999   19.539921    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112216    6.775906   20.471672    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:46  -5.41   +inf  -270.407606    2             
iter:   2  17:45:50  -5.60  -3.81  -270.407479    2             
iter:   3  17:46:53  -6.46  -3.83  -270.406851    2             
iter:   4  17:47:57  -5.65  -4.41  -270.406788    2             
iter:   5  17:49:00  -6.79  -4.61  -270.406734    2             
iter:   6  17:50:03  -6.78  -4.81  -270.406721    2             
iter:   7  17:51:07  -8.08  -4.86  -270.406725    2             

Converged after 7 iterations.

Dipole moment: (39.396059, -5.221751, 0.072587) |e|*Ang

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

Kinetic:       -608.648730
Potential:     +455.586889
External:        +0.000000
XC:            -128.037223
Entropy (-ST):   -0.517548
Local:          +10.951113
--------------------------
Free energy:   -270.665499
Extrapolated:  -270.406725

Fermi level: -2.26578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52686    0.23289
  0   296     -2.48994    0.22598
  0   297     -2.35238    0.17598
  0   298     -2.03246    0.02210

  1   295     -2.59883    0.24137
  1   296     -2.54487    0.23555
  1   297     -2.43659    0.21165
  1   298     -2.37312    0.18631



Forces in eV/Ang:
  0 Cu    0.00239   -0.00105    0.03635
  1 Cu   -0.00635   -0.00117    0.04672
  2 Cu   -0.00110   -0.00388    0.03754
  3 Cu    0.00347   -0.00032    0.02714
  4 Cu    0.00229   -0.02780   -0.08487
  5 Cu    0.01202    0.01839    0.04738
  6 Cu    0.00226   -0.02979   -0.04753
  7 Cu   -0.00422   -0.01185   -0.06637
  8 Cu   -0.00057    0.00195    0.00315
  9 Cu    0.00333    0.00057   -0.00239
 10 Cu    0.00206    0.00163    0.00040
 11 Cu   -0.00101    0.00214   -0.00984
 12 Cu   -0.00751    0.02667   -0.02665
 13 Cu   -0.00758    0.00421   -0.00547
 14 Cu   -0.00228    0.00541   -0.00547
 15 Cu   -0.00391    0.00318    0.00116
 16 Cu   -0.00052    0.00272    0.04679
 17 Cu    0.00979    0.00010    0.03730
 18 Cu    0.00539    0.00115    0.03496
 19 Cu   -0.00744   -0.00050    0.03887
 20 Cu   -0.00253   -0.05403   -0.02479
 21 Cu    0.01015    0.00352   -0.06440
 22 Cu   -0.01514    0.00447   -0.07447
 23 Cu    0.00233    0.00225   -0.00107
 24 Cu    0.00294    0.00351   -0.00193
 25 Cu    0.00188    0.00488   -0.00607
 26 Cu    0.00342    0.00146   -0.00105
 27 Cu    0.00426    0.00362   -0.00221
 28 Cu    0.00467    0.00293   -0.00152
 29 Cu   -0.00008    0.01003   -0.00358
 30 Cu    0.00015    0.00037    0.04661
 31 Cu    0.00391   -0.00050    0.04418
 32 Cu    0.01807    0.00268   -0.07999
 33 Cu    0.01019   -0.02858   -0.09072
 34 Cu    0.00370    0.00139   -0.00034
 35 Cu    0.00235   -0.00025    0.00163
 36 Cu    0.00239    0.00515   -0.00316
 37 Cu   -0.00336    0.01033    0.02185
 38 Cu   -0.00292    0.00463    0.03860
 39 Cu   -0.00127    0.00481    0.05176
 40 Cu    0.00017   -0.00958   -0.08837
 41 Cu    0.01789   -0.01848   -0.07832
 42 Cu    0.01615   -0.00241   -0.04837
 43 Cu    0.00275    0.00184   -0.00292
 44 Cu    0.00090    0.00137   -0.00057
 45 Cu    0.00254    0.00438   -0.00261
 46 Cu    0.00375    0.00566   -0.00199
 47 Cu    0.00241    0.00540    0.00141
 48 H     0.05483   -0.02038    0.05247
 49 H    -0.18335   -0.02198   -0.08115
 50 H     0.04832    0.02233   -0.00280
 51 H     0.00209    0.01798    0.00113
 52 H    -0.00349    0.01694   -0.00512
 53 H     0.01025   -0.00091    0.00792
 54 H    -0.00447   -0.00199   -0.00575
 55 H     0.01548    0.02698    0.00597
 56 H    -0.02064    0.03338   -0.01413
 57 H     0.00371    0.00646    0.00068
 58 H    -0.00201    0.00219   -0.00429
 59 H     0.00170    0.00526    0.00494
 60 H    -0.00193    0.00072   -0.00402
 61 H     0.00281   -0.00325   -0.00473
 62 H     0.01585    0.01549   -0.00086
 63 H    -0.01520    0.02156   -0.00534
 64 H    -0.00097    0.00025   -0.00107
 65 H     0.00444    0.00449    0.00272
 66 O    -0.01942    0.04887    0.00385
 67 O    -0.00905    0.01173    0.00851
 68 O    -0.01168   -0.02782    0.03324
 69 O     0.01485   -0.04064    0.00334
 70 O     0.00014    0.00246    0.00815
 71 O     0.00495    0.00110    0.00157
 72 O    -0.00265    0.00360    0.01478
 73 O     0.00394    0.00610    0.00120

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160788    1.470003   14.202016    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456212    3.681367   14.176500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761800    1.471926   14.204556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025674    3.684930   14.185526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317033    4.415368   16.338244    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047525    2.190687   16.355031    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729431    4.423725   16.255079    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476318    2.182892   16.278761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741263    5.918908   14.189662    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026830    8.137569   14.185814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306184    5.894366   14.209487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591703    8.142292   14.177599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602901    6.634160   16.266884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313869    8.833832   16.286621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028259    6.633352   16.299302    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311914    1.456493   14.193339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594280    3.686537   14.181476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195008    4.427044   16.239600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628847    2.176159   16.331320    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169224    5.918923   14.178964    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456653    8.137996   14.175367    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748413    8.866820   16.262125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457581    6.649095   16.288829    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173760    8.857243   16.255500    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417074    1.889909   19.755938    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390714    2.945189   17.241052    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707023    2.592671   20.038688    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001200    4.674772   19.661846    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184898    4.541323   18.597846    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746404    3.987818   19.679744    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369921    4.911582   18.536658    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756501    1.523345   20.269930    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654376    3.100823   20.310230    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379728    6.180171   19.673695    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365057    7.078408   18.573784    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105230    6.831697   20.128460    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022901    9.008459   19.656649    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200010    8.954581   18.582782    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808819    8.472372   19.708983    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341564    9.381483   18.549836    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659514    5.905672   20.079445    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613781    7.629067   20.094964    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625447    2.741553   19.612784    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022466    4.626664   19.584613    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367950    0.395580   19.552966    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187608    2.333101   20.658874    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505056    7.027618   19.571386    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039447    8.913620   19.574486    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329846    4.861962   19.540104    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112191    6.775895   20.471614    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:14  -5.81   +inf  -270.406902    3             
iter:   2  17:55:17  -6.81  -4.16  -270.406846    2             
iter:   3  17:56:21  -6.98  -4.28  -270.406782    2             
iter:   4  17:57:24  -6.81  -4.38  -270.406781    2             
iter:   5  17:58:28  -6.88  -4.50  -270.406786    2             
iter:   6  17:59:31  -7.24  -4.77  -270.406767    2             
iter:   7  18:00:34  -7.22  -4.87  -270.406750    2             
iter:   8  18:01:38  -8.36  -5.05  -270.406752    2             

Converged after 8 iterations.

Dipole moment: (39.433738, -5.221662, 0.071748) |e|*Ang

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

Kinetic:       -608.805374
Potential:     +455.714865
External:        +0.000000
XC:            -128.009368
Entropy (-ST):   -0.517567
Local:          +10.951909
--------------------------
Free energy:   -270.665536
Extrapolated:  -270.406752

Fermi level: -2.26649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52763    0.23290
  0   296     -2.49068    0.22599
  0   297     -2.35312    0.17599
  0   298     -2.03311    0.02209

  1   295     -2.59953    0.24136
  1   296     -2.54557    0.23554
  1   297     -2.43729    0.21164
  1   298     -2.37383    0.18631



Forces in eV/Ang:
  0 Cu    0.00233   -0.00105    0.03677
  1 Cu   -0.00612   -0.00106    0.04697
  2 Cu   -0.00120   -0.00402    0.03795
  3 Cu    0.00329   -0.00024    0.02757
  4 Cu    0.00227   -0.02790   -0.08497
  5 Cu    0.01218    0.01822    0.04747
  6 Cu    0.00239   -0.02985   -0.04781
  7 Cu   -0.00435   -0.01202   -0.06631
  8 Cu   -0.00077    0.00208    0.00262
  9 Cu    0.00329    0.00099   -0.00257
 10 Cu    0.00223    0.00115    0.00006
 11 Cu   -0.00111    0.00275   -0.00988
 12 Cu   -0.00773    0.02737   -0.02787
 13 Cu   -0.00636    0.00426   -0.00727
 14 Cu   -0.00221    0.00728   -0.00741
 15 Cu   -0.00416    0.00334   -0.00209
 16 Cu   -0.00015    0.00279    0.04680
 17 Cu    0.00989   -0.00015    0.03730
 18 Cu    0.00535    0.00125    0.03517
 19 Cu   -0.00718   -0.00060    0.03916
 20 Cu   -0.00271   -0.05404   -0.02478
 21 Cu    0.01009    0.00374   -0.06425
 22 Cu   -0.01504    0.00447   -0.07492
 23 Cu    0.00266    0.00280   -0.00044
 24 Cu    0.00257    0.00295   -0.00133
 25 Cu    0.00110    0.00523   -0.00531
 26 Cu    0.00287    0.00140   -0.00092
 27 Cu    0.00329    0.00358   -0.00304
 28 Cu    0.00375    0.00171   -0.00295
 29 Cu   -0.00038    0.01037   -0.00469
 30 Cu    0.00032    0.00030    0.04688
 31 Cu    0.00386   -0.00033    0.04447
 32 Cu    0.01808    0.00270   -0.08016
 33 Cu    0.01013   -0.02859   -0.09097
 34 Cu    0.00374    0.00100   -0.00039
 35 Cu    0.00243   -0.00025    0.00184
 36 Cu    0.00223    0.00615   -0.00532
 37 Cu   -0.00434    0.01073    0.01953
 38 Cu   -0.00324    0.00481    0.03871
 39 Cu   -0.00161    0.00471    0.05209
 40 Cu    0.00037   -0.00962   -0.08871
 41 Cu    0.01789   -0.01845   -0.07791
 42 Cu    0.01614   -0.00223   -0.04832
 43 Cu    0.00325    0.00181   -0.00268
 44 Cu    0.00183    0.00094   -0.00074
 45 Cu    0.00377    0.00263   -0.00474
 46 Cu    0.00496    0.00535   -0.00341
 47 Cu    0.00204    0.00452   -0.00016
 48 H     0.02144    0.03424    0.04263
 49 H    -0.18297   -0.02218   -0.08146
 50 H     0.02096    0.01874    0.01012
 51 H    -0.00575    0.01835    0.00212
 52 H    -0.00464    0.01753    0.00208
 53 H     0.00686   -0.00091    0.00948
 54 H    -0.00491   -0.00216    0.00620
 55 H    -0.00238   -0.00853   -0.01016
 56 H     0.01258   -0.01354    0.00773
 57 H     0.00356    0.00577    0.00135
 58 H    -0.00102    0.00185    0.00430
 59 H     0.00326    0.00536    0.00447
 60 H     0.00441   -0.00070   -0.00331
 61 H     0.00247   -0.00382    0.00070
 62 H    -0.00286   -0.01182    0.00513
 63 H    -0.01479    0.01851    0.02030
 64 H     0.00071    0.00383    0.00075
 65 H     0.00372    0.00602    0.00211
 66 O     0.04640   -0.01031    0.00013
 67 O     0.00144    0.00951    0.00037
 68 O     0.00591    0.00930    0.00075
 69 O    -0.00373    0.04911   -0.00215
 70 O    -0.00191    0.00262   -0.00212
 71 O    -0.00176    0.00001   -0.00524
 72 O     0.00079    0.00621    0.00058
 73 O     0.00128    0.00133    0.00043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160789    1.470002   14.202016    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456213    3.681366   14.176500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761801    1.471924   14.204556    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025675    3.684929   14.185526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317035    4.415368   16.338242    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047528    2.190685   16.355029    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729433    4.423725   16.255077    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476321    2.182890   16.278761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741265    5.918908   14.189663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026831    8.137568   14.185814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306184    5.894365   14.209487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591703    8.142291   14.177599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602902    6.634159   16.266884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313870    8.833830   16.286621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028260    6.633351   16.299301    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311915    1.456492   14.193339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594282    3.686536   14.181476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195010    4.427043   16.239600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628849    2.176157   16.331322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169226    5.918922   14.178964    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456654    8.137994   14.175367    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748416    8.866817   16.262124    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457585    6.649093   16.288828    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173762    8.857241   16.255499    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417073    1.889919   19.755950    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390719    2.945195   17.241051    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707022    2.592665   20.038693    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001198    4.674760   19.661846    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184895    4.541306   18.597846    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746404    3.987815   19.679743    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369918    4.911582   18.536661    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756496    1.523326   20.269926    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654386    3.100802   20.310233    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379724    6.180172   19.673695    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365051    7.078407   18.573785    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105228    6.831696   20.128458    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022902    9.008451   19.656646    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200009    8.954573   18.582781    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808815    8.472360   19.708984    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341558    9.381485   18.549845    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659515    5.905666   20.079443    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613776    7.629064   20.094959    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625463    2.741534   19.612782    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022468    4.626641   19.584611    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367952    0.395582   19.552963    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187602    2.333123   20.658877    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505050    7.027617   19.571383    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039443    8.913611   19.574481    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329843    4.861962   19.540102    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112186    6.775889   20.471609    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:29  -5.91   +inf  -270.407390    2             
iter:   2  18:04:32  -5.86  -3.93  -270.406990    2             
iter:   3  18:05:36  -6.67  -4.08  -270.406820    1             
iter:   4  18:06:39  -7.17  -4.77  -270.406782    2             
iter:   5  18:07:42  -7.57  -4.96  -270.406765    2             

Converged after 5 iterations.

Dipole moment: (39.432730, -5.220225, 0.070989) |e|*Ang

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

Kinetic:       -608.799277
Potential:     +455.706359
External:        +0.000000
XC:            -128.011000
Entropy (-ST):   -0.517541
Local:          +10.955923
--------------------------
Free energy:   -270.665536
Extrapolated:  -270.406765

Fermi level: -2.26685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52795    0.23289
  0   296     -2.49103    0.22598
  0   297     -2.35345    0.17597
  0   298     -2.03354    0.02210

  1   295     -2.59990    0.24136
  1   296     -2.54593    0.23554
  1   297     -2.43768    0.21165
  1   298     -2.37421    0.18632



Forces in eV/Ang:
  0 Cu    0.00236   -0.00113    0.03723
  1 Cu   -0.00624   -0.00111    0.04751
  2 Cu   -0.00116   -0.00400    0.03844
  3 Cu    0.00337   -0.00027    0.02799
  4 Cu    0.00228   -0.02780   -0.08477
  5 Cu    0.01206    0.01823    0.04763
  6 Cu    0.00235   -0.02978   -0.04748
  7 Cu   -0.00423   -0.01203   -0.06621
  8 Cu   -0.00057    0.00203    0.00331
  9 Cu    0.00324    0.00059   -0.00210
 10 Cu    0.00193    0.00151    0.00054
 11 Cu   -0.00114    0.00233   -0.00986
 12 Cu   -0.00734    0.02687   -0.02623
 13 Cu   -0.00735    0.00416   -0.00541
 14 Cu   -0.00252    0.00573   -0.00522
 15 Cu   -0.00372    0.00353   -0.00064
 16 Cu   -0.00035    0.00282    0.04748
 17 Cu    0.00983   -0.00000    0.03797
 18 Cu    0.00537    0.00126    0.03578
 19 Cu   -0.00733   -0.00054    0.03972
 20 Cu   -0.00259   -0.05408   -0.02466
 21 Cu    0.01014    0.00369   -0.06422
 22 Cu   -0.01510    0.00453   -0.07448
 23 Cu    0.00236    0.00237   -0.00092
 24 Cu    0.00279    0.00334   -0.00184
 25 Cu    0.00169    0.00495   -0.00592
 26 Cu    0.00340    0.00155   -0.00101
 27 Cu    0.00410    0.00361   -0.00145
 28 Cu    0.00433    0.00265   -0.00082
 29 Cu   -0.00026    0.01022   -0.00269
 30 Cu    0.00025    0.00026    0.04743
 31 Cu    0.00390   -0.00042    0.04501
 32 Cu    0.01808    0.00261   -0.07986
 33 Cu    0.01016   -0.02855   -0.09061
 34 Cu    0.00386    0.00122   -0.00033
 35 Cu    0.00257   -0.00030    0.00189
 36 Cu    0.00237    0.00528   -0.00359
 37 Cu   -0.00369    0.01067    0.02028
 38 Cu   -0.00307    0.00476    0.03930
 39 Cu   -0.00141    0.00477    0.05263
 40 Cu    0.00023   -0.00964   -0.08831
 41 Cu    0.01792   -0.01853   -0.07800
 42 Cu    0.01615   -0.00228   -0.04818
 43 Cu    0.00296    0.00177   -0.00274
 44 Cu    0.00112    0.00132   -0.00058
 45 Cu    0.00298    0.00397   -0.00247
 46 Cu    0.00410    0.00563   -0.00142
 47 Cu    0.00238    0.00487    0.00128
 48 H     0.02138    0.03420    0.04224
 49 H    -0.18336   -0.02214   -0.08137
 50 H     0.02108    0.01865    0.00998
 51 H    -0.00569    0.01872    0.00187
 52 H    -0.00468    0.01790    0.00226
 53 H     0.00637   -0.00079    0.00952
 54 H    -0.00478   -0.00199    0.00625
 55 H    -0.00205   -0.00790   -0.01010
 56 H     0.01227   -0.01256    0.00761
 57 H     0.00375    0.00573    0.00136
 58 H    -0.00084    0.00208    0.00438
 59 H     0.00332    0.00551    0.00448
 60 H     0.00449   -0.00088   -0.00318
 61 H     0.00261   -0.00371    0.00077
 62 H    -0.00270   -0.01170    0.00479
 63 H    -0.01459    0.01815    0.02027
 64 H     0.00068    0.00409    0.00076
 65 H     0.00373    0.00622    0.00208
 66 O     0.04886   -0.01261   -0.00093
 67 O     0.00118    0.01077   -0.00216
 68 O     0.00774    0.00800   -0.00135
 69 O    -0.00278    0.05236   -0.00298
 70 O    -0.00131    0.00397   -0.00276
 71 O    -0.00061    0.00041   -0.00550
 72 O     0.00094    0.00696   -0.00088
 73 O     0.00120    0.00192    0.00026

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160791    1.470001   14.202017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456215    3.681365   14.176500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761803    1.471922   14.204555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025678    3.684929   14.185525    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317040    4.415369   16.338240    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047533    2.190681   16.355027    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729438    4.423722   16.255075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476327    2.182887   16.278761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741267    5.918907   14.189663    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026833    8.137565   14.185814    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306186    5.894364   14.209488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591705    8.142289   14.177600    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602905    6.634156   16.266885    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313873    8.833825   16.286622    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028264    6.633348   16.299301    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311918    1.456490   14.193339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594284    3.686534   14.181476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195015    4.427040   16.239600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628853    2.176153   16.331327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169228    5.918920   14.178965    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456657    8.137991   14.175368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748420    8.866811   16.262123    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457590    6.649089   16.288827    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173767    8.857236   16.255497    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417071    1.889938   19.755974    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390730    2.945206   17.241050    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707020    2.592653   20.038705    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001195    4.674736   19.661846    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184889    4.541272   18.597844    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746404    3.987810   19.679741    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369913    4.911582   18.536667    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756485    1.523291   20.269917    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654406    3.100761   20.310239    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379716    6.180173   19.673695    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365039    7.078403   18.573788    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105223    6.831694   20.128456    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022903    9.008436   19.656640    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200008    8.954556   18.582780    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808806    8.472334   19.708985    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341546    9.381488   18.549865    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659516    5.905655   20.079438    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613765    7.629057   20.094949    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625497    2.741494   19.612778    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022471    4.626598   19.584606    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367957    0.395584   19.552955    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187590    2.333169   20.658881    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505036    7.027614   19.571377    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039436    8.913594   19.574472    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329837    4.861962   19.540098    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112177    6.775876   20.471599    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:38  -7.24   +inf  -270.406805    2             
iter:   2  18:10:41  -7.13  -4.64  -270.406756    2             
iter:   3  18:11:45  -8.30  -4.60  -270.406761    2             

Converged after 3 iterations.

Dipole moment: (39.430642, -5.217953, 0.071744) |e|*Ang

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

Kinetic:       -608.822618
Potential:     +455.727952
External:        +0.000000
XC:            -128.009510
Entropy (-ST):   -0.517560
Local:          +10.956194
--------------------------
Free energy:   -270.665541
Extrapolated:  -270.406761

Fermi level: -2.26657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52770    0.23290
  0   296     -2.49078    0.22599
  0   297     -2.35319    0.17599
  0   298     -2.03321    0.02209

  1   295     -2.59959    0.24136
  1   296     -2.54566    0.23555
  1   297     -2.43734    0.21164
  1   298     -2.37389    0.18630



Forces in eV/Ang:
  0 Cu    0.00237   -0.00111    0.03612
  1 Cu   -0.00633   -0.00115    0.04649
  2 Cu   -0.00112   -0.00395    0.03741
  3 Cu    0.00346   -0.00030    0.02702
  4 Cu    0.00231   -0.02774   -0.08480
  5 Cu    0.01204    0.01825    0.04760
  6 Cu    0.00227   -0.02972   -0.04745
  7 Cu   -0.00424   -0.01198   -0.06620
  8 Cu   -0.00061    0.00178    0.00274
  9 Cu    0.00351    0.00087   -0.00268
 10 Cu    0.00231    0.00149    0.00032
 11 Cu   -0.00104    0.00240   -0.00976
 12 Cu   -0.00784    0.02701   -0.02862
 13 Cu   -0.00690    0.00440   -0.00783
 14 Cu   -0.00198    0.00642   -0.00803
 15 Cu   -0.00326    0.00310   -0.00280
 16 Cu   -0.00049    0.00282    0.04659
 17 Cu    0.00977    0.00007    0.03719
 18 Cu    0.00539    0.00123    0.03477
 19 Cu   -0.00737   -0.00054    0.03868
 20 Cu   -0.00248   -0.05416   -0.02457
 21 Cu    0.01016    0.00364   -0.06421
 22 Cu   -0.01511    0.00462   -0.07430
 23 Cu    0.00241    0.00251   -0.00075
 24 Cu    0.00292    0.00321   -0.00151
 25 Cu    0.00181    0.00508   -0.00556
 26 Cu    0.00331    0.00109   -0.00090
 27 Cu    0.00385    0.00377   -0.00440
 28 Cu    0.00414    0.00190   -0.00376
 29 Cu    0.00001    0.01027   -0.00541
 30 Cu    0.00019    0.00026    0.04640
 31 Cu    0.00390   -0.00047    0.04400
 32 Cu    0.01811    0.00254   -0.07989
 33 Cu    0.01022   -0.02851   -0.09069
 34 Cu    0.00347    0.00117   -0.00033
 35 Cu    0.00216    0.00014    0.00159
 36 Cu    0.00232    0.00634   -0.00647
 37 Cu   -0.00465    0.01067    0.01835
 38 Cu   -0.00294    0.00475    0.03847
 39 Cu   -0.00131    0.00477    0.05163
 40 Cu    0.00015   -0.00970   -0.08825
 41 Cu    0.01792   -0.01857   -0.07809
 42 Cu    0.01615   -0.00229   -0.04814
 43 Cu    0.00274    0.00214   -0.00270
 44 Cu    0.00102    0.00101   -0.00050
 45 Cu    0.00318    0.00347   -0.00528
 46 Cu    0.00402    0.00574   -0.00414
 47 Cu    0.00228    0.00423   -0.00106
 48 H     0.02286    0.03213    0.04270
 49 H    -0.18345   -0.02218   -0.08175
 50 H     0.02210    0.01878    0.00960
 51 H    -0.00540    0.01841    0.00188
 52 H    -0.00463    0.01755    0.00190
 53 H     0.00654   -0.00090    0.00948
 54 H    -0.00477   -0.00200    0.00577
 55 H    -0.00096   -0.00531   -0.00896
 56 H     0.01056   -0.01004    0.00656
 57 H     0.00364    0.00570    0.00131
 58 H    -0.00102    0.00203    0.00380
 59 H     0.00326    0.00534    0.00441
 60 H     0.00415   -0.00089   -0.00330
 61 H     0.00253   -0.00383    0.00027
 62 H    -0.00214   -0.01087    0.00453
 63 H    -0.01464    0.01842    0.01910
 64 H     0.00070    0.00393    0.00073
 65 H     0.00365    0.00604    0.00200
 66 O     0.04842   -0.01132    0.00024
 67 O     0.00061    0.00913   -0.00055
 68 O     0.00735    0.00865   -0.00063
 69 O    -0.00256    0.05066   -0.00242
 70 O    -0.00176    0.00323   -0.00159
 71 O    -0.00115   -0.00018   -0.00452
 72 O     0.00078    0.00636    0.00046
 73 O     0.00127    0.00117    0.00022

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160795    1.469998   14.202018    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456218    3.681364   14.176500    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761806    1.471918   14.204553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025682    3.684927   14.185524    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317047    4.415369   16.338236    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047540    2.190676   16.355022    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729446    4.423718   16.255070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476337    2.182881   16.278760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741271    5.918905   14.189664    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026836    8.137562   14.185815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306189    5.894362   14.209488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591707    8.142285   14.177601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602910    6.634151   16.266884    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313877    8.833818   16.286621    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028270    6.633343   16.299300    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311921    1.456487   14.193339    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594288    3.686532   14.181476    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195021    4.427037   16.239598    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628858    2.176148   16.331333    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169231    5.918918   14.178966    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456660    8.137986   14.175368    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748427    8.866801   16.262120    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457599    6.649084   16.288825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173774    8.857230   16.255493    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417068    1.889966   19.756011    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390747    2.945223   17.241047    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707017    2.592634   20.038721    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001190    4.674700   19.661846    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184880    4.541220   18.597842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746404    3.987801   19.679739    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369905    4.911582   18.536675    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756469    1.523240   20.269906    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654434    3.100701   20.310248    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379705    6.180174   19.673695    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365022    7.078398   18.573792    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105217    6.831690   20.128451    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022903    9.008414   19.656632    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200006    8.954530   18.582778    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808794    8.472297   19.708987    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341528    9.381493   18.549893    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659518    5.905638   20.079432    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613750    7.629046   20.094933    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625548    2.741435   19.612773    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022476    4.626531   19.584599    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367966    0.395587   19.552943    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187573    2.333238   20.658887    ( 0.0000,  0.0000,  0.0000)
  70 O      7.505017    7.027611   19.571369    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039425    8.913569   19.574458    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329828    4.861961   19.540092    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112163    6.775857   20.471584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:54  -5.97   +inf  -270.407555    2             
iter:   2  18:17:58  -5.67  -3.83  -270.407086    2             
iter:   3  18:19:01  -6.51  -3.97  -270.406808    2             
iter:   4  18:20:04  -7.58  -4.67  -270.406787    2             

Converged after 4 iterations.

Dipole moment: (39.427601, -5.213858, 0.070165) |e|*Ang

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

Kinetic:       -608.791182
Potential:     +455.699648
External:        +0.000000
XC:            -128.012861
Entropy (-ST):   -0.517520
Local:          +10.956368
--------------------------
Free energy:   -270.665547
Extrapolated:  -270.406787

Fermi level: -2.26712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52815    0.23288
  0   296     -2.49125    0.22597
  0   297     -2.35369    0.17596
  0   298     -2.03386    0.02211

  1   295     -2.60020    0.24137
  1   296     -2.54621    0.23555
  1   297     -2.43803    0.21168
  1   298     -2.37452    0.18634



Forces in eV/Ang:
  0 Cu    0.00237   -0.00116    0.03809
  1 Cu   -0.00618   -0.00108    0.04830
  2 Cu   -0.00120   -0.00407    0.03926
  3 Cu    0.00332   -0.00025    0.02875
  4 Cu    0.00223   -0.02784   -0.08428
  5 Cu    0.01203    0.01825    0.04799
  6 Cu    0.00243   -0.02983   -0.04704
  7 Cu   -0.00420   -0.01201   -0.06577
  8 Cu   -0.00052    0.00218    0.00442
  9 Cu    0.00306    0.00037   -0.00073
 10 Cu    0.00163    0.00151    0.00167
 11 Cu   -0.00118    0.00220   -0.00877
 12 Cu   -0.00717    0.02734   -0.02395
 13 Cu   -0.00801    0.00378   -0.00302
 14 Cu   -0.00270    0.00549   -0.00195
 15 Cu   -0.00410    0.00383    0.00249
 16 Cu   -0.00025    0.00286    0.04824
 17 Cu    0.00988   -0.00005    0.03868
 18 Cu    0.00537    0.00131    0.03655
 19 Cu   -0.00729   -0.00054    0.04048
 20 Cu   -0.00257   -0.05401   -0.02446
 21 Cu    0.01015    0.00367   -0.06393
 22 Cu   -0.01505    0.00445   -0.07418
 23 Cu    0.00226    0.00217    0.00001
 24 Cu    0.00271    0.00351   -0.00089
 25 Cu    0.00167    0.00492   -0.00511
 26 Cu    0.00345    0.00183    0.00010
 27 Cu    0.00425    0.00354    0.00179
 28 Cu    0.00438    0.00313    0.00214
 29 Cu   -0.00046    0.01027    0.00034
 30 Cu    0.00028    0.00024    0.04820
 31 Cu    0.00390   -0.00036    0.04583
 32 Cu    0.01810    0.00264   -0.07939
 33 Cu    0.01014   -0.02858   -0.09008
 34 Cu    0.00405    0.00137    0.00080
 35 Cu    0.00275   -0.00060    0.00309
 36 Cu    0.00230    0.00481   -0.00036
 37 Cu   -0.00292    0.01050    0.02259
 38 Cu   -0.00316    0.00482    0.04007
 39 Cu   -0.00150    0.00478    0.05340
 40 Cu    0.00028   -0.00962   -0.08794
 41 Cu    0.01787   -0.01851   -0.07756
 42 Cu    0.01611   -0.00230   -0.04786
 43 Cu    0.00303    0.00147   -0.00166
 44 Cu    0.00110    0.00165    0.00045
 45 Cu    0.00292    0.00419    0.00061
 46 Cu    0.00402    0.00554    0.00152
 47 Cu    0.00234    0.00530    0.00452
 48 H     0.02464    0.02910    0.04324
 49 H    -0.18330   -0.02219   -0.08111
 50 H     0.02363    0.01894    0.00880
 51 H    -0.00484    0.01835    0.00174
 52 H    -0.00468    0.01745    0.00195
 53 H     0.00667   -0.00082    0.00937
 54 H    -0.00477   -0.00199    0.00550
 55 H     0.00068   -0.00230   -0.00757
 56 H     0.00780   -0.00608    0.00467
 57 H     0.00363    0.00574    0.00128
 58 H    -0.00105    0.00206    0.00371
 59 H     0.00315    0.00533    0.00441
 60 H     0.00367   -0.00086   -0.00329
 61 H     0.00260   -0.00382    0.00013
 62 H    -0.00109   -0.00936    0.00420
 63 H    -0.01472    0.01852    0.01824
 64 H     0.00058    0.00372    0.00058
 65 H     0.00370    0.00588    0.00203
 66 O     0.04443   -0.00863   -0.00051
 67 O     0.00011    0.00967   -0.00272
 68 O     0.00688    0.00632   -0.00075
 69 O    -0.00143    0.04290   -0.00303
 70 O    -0.00153    0.00367   -0.00309
 71 O     0.00030    0.00020   -0.00582
 72 O     0.00077    0.00687   -0.00119
 73 O     0.00132    0.00195    0.00021

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160800    1.469994   14.202021    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456222    3.681361   14.176502    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761810    1.471914   14.204553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025687    3.684925   14.185524    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317057    4.415370   16.338234    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047549    2.190668   16.355019    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729456    4.423712   16.255068    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476349    2.182874   16.278762    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741277    5.918903   14.189666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026841    8.137558   14.185816    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306192    5.894359   14.209489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591711    8.142281   14.177603    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602917    6.634146   16.266888    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313882    8.833809   16.286625    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028277    6.633338   16.299303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311927    1.456483   14.193341    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594293    3.686528   14.181477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195030    4.427031   16.239601    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628867    2.176140   16.331344    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169236    5.918914   14.178968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456665    8.137981   14.175369    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748435    8.866790   16.262121    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457610    6.649076   16.288825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173783    8.857222   16.255492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417068    1.890000   19.756060    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390768    2.945245   17.241044    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707017    2.592610   20.038743    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001184    4.674651   19.661845    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184868    4.541151   18.597838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746404    3.987790   19.679736    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369894    4.911582   18.536685    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756451    1.523176   20.269892    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654467    3.100626   20.310258    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379690    6.180177   19.673694    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364998    7.078392   18.573797    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105208    6.831685   20.128445    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022904    9.008383   19.656620    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200003    8.954496   18.582775    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808779    8.472249   19.708990    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341504    9.381499   18.549929    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659520    5.905614   20.079422    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613729    7.629032   20.094913    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625613    2.741358   19.612765    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022482    4.626442   19.584587    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367978    0.395588   19.552926    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187551    2.333322   20.658895    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504990    7.027607   19.571357    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039413    8.913534   19.574439    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329817    4.861960   19.540083    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112144    6.775831   20.471563    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:23:05  -5.63   +inf  -270.408148    3             
iter:   2  18:24:08  -5.23  -3.61  -270.408056    2             
iter:   3  18:25:11  -6.11  -3.75  -270.406764    2             
iter:   4  18:26:15  -7.10  -4.52  -270.406767    2             
iter:   5  18:27:18  -8.16  -4.99  -270.406778    2             

Converged after 5 iterations.

Dipole moment: (39.423354, -5.209217, 0.071096) |e|*Ang

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

Kinetic:       -608.864466
Potential:     +455.766895
External:        +0.000000
XC:            -128.006817
Entropy (-ST):   -0.517538
Local:          +10.956378
--------------------------
Free energy:   -270.665547
Extrapolated:  -270.406778

Fermi level: -2.26671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52780    0.23289
  0   296     -2.49088    0.22598
  0   297     -2.35331    0.17598
  0   298     -2.03340    0.02210

  1   295     -2.59976    0.24136
  1   296     -2.54580    0.23555
  1   297     -2.43755    0.21166
  1   298     -2.37408    0.18632



Forces in eV/Ang:
  0 Cu    0.00234   -0.00105    0.03725
  1 Cu   -0.00620   -0.00108    0.04747
  2 Cu   -0.00116   -0.00392    0.03841
  3 Cu    0.00331   -0.00024    0.02799
  4 Cu    0.00226   -0.02782   -0.08426
  5 Cu    0.01209    0.01828    0.04807
  6 Cu    0.00239   -0.02983   -0.04700
  7 Cu   -0.00423   -0.01201   -0.06564
  8 Cu   -0.00068    0.00189    0.00319
  9 Cu    0.00339    0.00082   -0.00209
 10 Cu    0.00221    0.00131    0.00065
 11 Cu   -0.00108    0.00250   -0.00944
 12 Cu   -0.00777    0.02757   -0.02694
 13 Cu   -0.00719    0.00414   -0.00620
 14 Cu   -0.00210    0.00657   -0.00572
 15 Cu   -0.00366    0.00333   -0.00091
 16 Cu   -0.00028    0.00275    0.04742
 17 Cu    0.00986   -0.00005    0.03792
 18 Cu    0.00534    0.00121    0.03577
 19 Cu   -0.00730   -0.00056    0.03972
 20 Cu   -0.00265   -0.05405   -0.02406
 21 Cu    0.01013    0.00367   -0.06364
 22 Cu   -0.01509    0.00444   -0.07398
 23 Cu    0.00256    0.00257   -0.00024
 24 Cu    0.00277    0.00315   -0.00107
 25 Cu    0.00143    0.00519   -0.00518
 26 Cu    0.00310    0.00136   -0.00040
 27 Cu    0.00368    0.00376   -0.00190
 28 Cu    0.00404    0.00204   -0.00152
 29 Cu   -0.00026    0.01034   -0.00316
 30 Cu    0.00028    0.00034    0.04738
 31 Cu    0.00392   -0.00037    0.04497
 32 Cu    0.01808    0.00269   -0.07937
 33 Cu    0.01017   -0.02858   -0.09021
 34 Cu    0.00363    0.00112    0.00000
 35 Cu    0.00230   -0.00014    0.00204
 36 Cu    0.00228    0.00601   -0.00413
 37 Cu   -0.00405    0.01053    0.01975
 38 Cu   -0.00310    0.00470    0.03929
 39 Cu   -0.00146    0.00474    0.05260
 40 Cu    0.00030   -0.00964   -0.08778
 41 Cu    0.01795   -0.01852   -0.07736
 42 Cu    0.01617   -0.00233   -0.04766
 43 Cu    0.00296    0.00191   -0.00222
 44 Cu    0.00137    0.00114   -0.00012
 45 Cu    0.00333    0.00333   -0.00307
 46 Cu    0.00439    0.00570   -0.00191
 47 Cu    0.00223    0.00442    0.00113
 48 H     0.02702    0.02520    0.04395
 49 H    -0.18336   -0.02223   -0.08144
 50 H     0.02526    0.01922    0.00803
 51 H    -0.00428    0.01826    0.00168
 52 H    -0.00458    0.01740    0.00138
 53 H     0.00682   -0.00081    0.00933
 54 H    -0.00473   -0.00191    0.00467
 55 H     0.00295    0.00209   -0.00545
 56 H     0.00463   -0.00153    0.00266
 57 H     0.00358    0.00571    0.00122
 58 H    -0.00122    0.00208    0.00281
 59 H     0.00303    0.00520    0.00436
 60 H     0.00307   -0.00081   -0.00336
 61 H     0.00267   -0.00387   -0.00064
 62 H    -0.00001   -0.00777    0.00380
 63 H    -0.01476    0.01870    0.01621
 64 H     0.00050    0.00347    0.00042
 65 H     0.00372    0.00561    0.00204
 66 O     0.04037   -0.00455    0.00059
 67 O    -0.00092    0.00999   -0.00117
 68 O     0.00579    0.00418    0.00234
 69 O     0.00026    0.03329   -0.00251
 70 O    -0.00130    0.00345   -0.00131
 71 O     0.00051    0.00003   -0.00403
 72 O     0.00056    0.00652    0.00080
 73 O     0.00144    0.00211    0.00028

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160806    1.469990   14.202025    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456228    3.681359   14.176504    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761815    1.471907   14.204552    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025693    3.684922   14.185523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317070    4.415371   16.338231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047560    2.190659   16.355015    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729469    4.423705   16.255064    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476365    2.182864   16.278765    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741283    5.918900   14.189669    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026846    8.137552   14.185818    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306197    5.894355   14.209491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591715    8.142276   14.177606    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602925    6.634138   16.266893    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313889    8.833798   16.286630    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028286    6.633330   16.299306    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311933    1.456478   14.193343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594300    3.686523   14.181477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195041    4.427024   16.239603    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628877    2.176131   16.331357    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169241    5.918910   14.178971    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456671    8.137973   14.175371    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748446    8.866775   16.262122    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457624    6.649067   16.288826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173795    8.857211   16.255490    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417072    1.890035   19.756123    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390796    2.945273   17.241041    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707019    2.592579   20.038768    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001178    4.674590   19.661844    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184854    4.541063   18.597833    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746404    3.987776   19.679732    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369881    4.911583   18.536697    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756431    1.523103   20.269878    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654504    3.100541   20.310266    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379670    6.180179   19.673694    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364969    7.078384   18.573802    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105196    6.831678   20.128438    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022904    9.008345   19.656606    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200000    8.954453   18.582770    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808762    8.472191   19.708992    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341474    9.381508   18.549972    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659523    5.905584   20.079411    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613702    7.629014   20.094886    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625688    2.741267   19.612756    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022487    4.626329   19.584573    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367991    0.395587   19.552908    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187527    2.333414   20.658904    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504957    7.027602   19.571343    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039398    8.913491   19.574416    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329802    4.861959   19.540073    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112121    6.775799   20.471537    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:28:59  -6.92   +inf  -270.406790    2             
iter:   2  18:30:02  -6.80  -4.38  -270.406836    2             
iter:   3  18:31:05  -7.65  -4.52  -270.406774    2             

Converged after 3 iterations.

Dipole moment: (39.418729, -5.203074, 0.071523) |e|*Ang

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

Kinetic:       -608.635342
Potential:     +455.560987
External:        +0.000000
XC:            -128.030379
Entropy (-ST):   -0.517547
Local:          +10.956734
--------------------------
Free energy:   -270.665547
Extrapolated:  -270.406774

Fermi level: -2.26652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52761    0.23289
  0   296     -2.49071    0.22599
  0   297     -2.35311    0.17597
  0   298     -2.03322    0.02211

  1   295     -2.59957    0.24136
  1   296     -2.54560    0.23554
  1   297     -2.43734    0.21165
  1   298     -2.37388    0.18632



Forces in eV/Ang:
  0 Cu    0.00245   -0.00129    0.03645
  1 Cu   -0.00647   -0.00123    0.04693
  2 Cu   -0.00107   -0.00414    0.03787
  3 Cu    0.00365   -0.00039    0.02738
  4 Cu    0.00237   -0.02765   -0.08506
  5 Cu    0.01196    0.01813    0.04724
  6 Cu    0.00217   -0.02961   -0.04768
  7 Cu   -0.00418   -0.01201   -0.06682
  8 Cu   -0.00037    0.00197    0.00342
  9 Cu    0.00327    0.00042   -0.00217
 10 Cu    0.00177    0.00201    0.00078
 11 Cu   -0.00124    0.00196   -0.00994
 12 Cu   -0.00727    0.02604   -0.02711
 13 Cu   -0.00759    0.00454   -0.00601
 14 Cu   -0.00273    0.00489   -0.00620
 15 Cu   -0.00345    0.00352   -0.00124
 16 Cu   -0.00075    0.00301    0.04720
 17 Cu    0.00968    0.00024    0.03782
 18 Cu    0.00550    0.00135    0.03521
 19 Cu   -0.00746   -0.00047    0.03908
 20 Cu   -0.00222   -0.05427   -0.02519
 21 Cu    0.01025    0.00364   -0.06482
 22 Cu   -0.01513    0.00484   -0.07442
 23 Cu    0.00186    0.00196   -0.00155
 24 Cu    0.00298    0.00377   -0.00237
 25 Cu    0.00250    0.00471   -0.00656
 26 Cu    0.00395    0.00134   -0.00140
 27 Cu    0.00482    0.00363   -0.00306
 28 Cu    0.00470    0.00318   -0.00200
 29 Cu   -0.00002    0.01012   -0.00376
 30 Cu    0.00008    0.00009    0.04683
 31 Cu    0.00384   -0.00059    0.04448
 32 Cu    0.01817    0.00225   -0.08015
 33 Cu    0.01028   -0.02844   -0.09077
 34 Cu    0.00370    0.00152   -0.00028
 35 Cu    0.00250    0.00003    0.00176
 36 Cu    0.00235    0.00525   -0.00470
 37 Cu   -0.00385    0.01094    0.01979
 38 Cu   -0.00278    0.00492    0.03905
 39 Cu   -0.00114    0.00487    0.05205
 40 Cu   -0.00001   -0.00977   -0.08845
 41 Cu    0.01784   -0.01867   -0.07892
 42 Cu    0.01611   -0.00219   -0.04851
 43 Cu    0.00250    0.00193   -0.00303
 44 Cu    0.00025    0.00155   -0.00078
 45 Cu    0.00239    0.00506   -0.00349
 46 Cu    0.00296    0.00574   -0.00259
 47 Cu    0.00243    0.00509    0.00032
 48 H     0.02966    0.02121    0.04477
 49 H    -0.18355   -0.02226   -0.08145
 50 H     0.02749    0.01940    0.00704
 51 H    -0.00370    0.01778    0.00157
 52 H    -0.00455    0.01672    0.00090
 53 H     0.00701   -0.00100    0.00918
 54 H    -0.00476   -0.00197    0.00388
 55 H     0.00498    0.00651   -0.00356
 56 H     0.00103    0.00377    0.00028
 57 H     0.00348    0.00565    0.00117
 58 H    -0.00138    0.00206    0.00208
 59 H     0.00286    0.00503    0.00436
 60 H     0.00240   -0.00079   -0.00348
 61 H     0.00264   -0.00390   -0.00132
 62 H     0.00130   -0.00584    0.00327
 63 H    -0.01486    0.01914    0.01433
 64 H     0.00050    0.00324    0.00038
 65 H     0.00366    0.00534    0.00202
 66 O     0.03800   -0.00231    0.00179
 67 O    -0.00186    0.00784   -0.00035
 68 O     0.00567    0.00323    0.00353
 69 O     0.00075    0.02807   -0.00279
 70 O    -0.00149    0.00319    0.00027
 71 O     0.00114   -0.00062   -0.00271
 72 O     0.00033    0.00657    0.00145
 73 O     0.00156    0.00192    0.00042

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160814    1.469984   14.202029    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456234    3.681355   14.176505    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761820    1.471901   14.204551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025701    3.684918   14.185523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317085    4.415371   16.338226    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047574    2.190648   16.355010    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729484    4.423695   16.255059    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476384    2.182853   16.278768    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741291    5.918896   14.189671    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026854    8.137546   14.185819    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306203    5.894351   14.209491    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591721    8.142270   14.177608    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602936    6.634130   16.266896    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313898    8.833785   16.286635    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028298    6.633321   16.299309    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311941    1.456473   14.193345    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594307    3.686517   14.181478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195054    4.427016   16.239605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628890    2.176119   16.331373    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169247    5.918905   14.178973    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456676    8.137965   14.175372    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748458    8.866758   16.262121    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457639    6.649057   16.288826    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173810    8.857199   16.255486    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417082    1.890069   19.756202    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390829    2.945308   17.241036    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707026    2.592543   20.038797    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001172    4.674515   19.661842    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184836    4.540955   18.597826    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746405    3.987759   19.679727    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369865    4.911583   18.536709    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756413    1.523025   20.269867    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654540    3.100449   20.310270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379646    6.180182   19.673693    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364932    7.078374   18.573806    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105181    6.831669   20.128428    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022902    9.008299   19.656588    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199996    8.954401   18.582763    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808744    8.472126   19.708993    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341436    9.381518   18.550019    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659527    5.905548   20.079396    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613670    7.628991   20.094855    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625772    2.741164   19.612747    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022492    4.626190   19.584556    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368006    0.395581   19.552890    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187500    2.333508   20.658916    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504917    7.027595   19.571329    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039381    8.913438   19.574391    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329784    4.861958   19.540062    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112093    6.775761   20.471506    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:03  -6.11   +inf  -270.407070    2             
iter:   2  18:36:06  -6.18  -4.07  -270.406846    2             
iter:   3  18:37:10  -6.95  -4.23  -270.406791    2             
iter:   4  18:38:13  -7.20  -4.79  -270.406779    2             
iter:   5  18:39:16  -7.69  -5.02  -270.406768    2             

Converged after 5 iterations.

Dipole moment: (39.413019, -5.195942, 0.071620) |e|*Ang

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

Kinetic:       -608.846921
Potential:     +455.753100
External:        +0.000000
XC:            -128.010605
Entropy (-ST):   -0.517543
Local:          +10.956429
--------------------------
Free energy:   -270.665540
Extrapolated:  -270.406768

Fermi level: -2.26650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52760    0.23289
  0   296     -2.49068    0.22599
  0   297     -2.35309    0.17597
  0   298     -2.03318    0.02210

  1   295     -2.59954    0.24136
  1   296     -2.54559    0.23555
  1   297     -2.43730    0.21164
  1   298     -2.37384    0.18631



Forces in eV/Ang:
  0 Cu    0.00238   -0.00107    0.03651
  1 Cu   -0.00635   -0.00115    0.04684
  2 Cu   -0.00110   -0.00393    0.03777
  3 Cu    0.00348   -0.00030    0.02732
  4 Cu    0.00235   -0.02774   -0.08459
  5 Cu    0.01206    0.01823    0.04774
  6 Cu    0.00223   -0.02973   -0.04725
  7 Cu   -0.00420   -0.01197   -0.06606
  8 Cu   -0.00061    0.00179    0.00303
  9 Cu    0.00349    0.00080   -0.00243
 10 Cu    0.00224    0.00152    0.00052
 11 Cu   -0.00113    0.00237   -0.00978
 12 Cu   -0.00782    0.02724   -0.02747
 13 Cu   -0.00720    0.00427   -0.00648
 14 Cu   -0.00217    0.00631   -0.00643
 15 Cu   -0.00333    0.00326   -0.00173
 16 Cu   -0.00051    0.00279    0.04695
 17 Cu    0.00978    0.00007    0.03754
 18 Cu    0.00540    0.00119    0.03513
 19 Cu   -0.00738   -0.00053    0.03905
 20 Cu   -0.00247   -0.05416   -0.02434
 21 Cu    0.01019    0.00363   -0.06401
 22 Cu   -0.01513    0.00462   -0.07402
 23 Cu    0.00238    0.00240   -0.00079
 24 Cu    0.00293    0.00330   -0.00156
 25 Cu    0.00181    0.00513   -0.00564
 26 Cu    0.00333    0.00117   -0.00080
 27 Cu    0.00401    0.00388   -0.00281
 28 Cu    0.00421    0.00215   -0.00216
 29 Cu   -0.00011    0.01031   -0.00380
 30 Cu    0.00017    0.00030    0.04674
 31 Cu    0.00389   -0.00046    0.04436
 32 Cu    0.01810    0.00250   -0.07967
 33 Cu    0.01026   -0.02852   -0.09053
 34 Cu    0.00350    0.00117   -0.00026
 35 Cu    0.00220    0.00011    0.00166
 36 Cu    0.00234    0.00619   -0.00505
 37 Cu   -0.00435    0.01062    0.01905
 38 Cu   -0.00294    0.00472    0.03883
 39 Cu   -0.00128    0.00479    0.05199
 40 Cu    0.00014   -0.00971   -0.08793
 41 Cu    0.01793   -0.01859   -0.07791
 42 Cu    0.01618   -0.00230   -0.04791
 43 Cu    0.00267    0.00211   -0.00260
 44 Cu    0.00097    0.00116   -0.00042
 45 Cu    0.00311    0.00375   -0.00371
 46 Cu    0.00384    0.00582   -0.00246
 47 Cu    0.00222    0.00422    0.00020
 48 H     0.03244    0.01617    0.04560
 49 H    -0.18357   -0.02237   -0.08147
 50 H     0.02927    0.01979    0.00604
 51 H    -0.00295    0.01796    0.00143
 52 H    -0.00448    0.01701    0.00036
 53 H     0.00718   -0.00073    0.00915
 54 H    -0.00468   -0.00180    0.00298
 55 H     0.00785    0.01133   -0.00102
 56 H    -0.00280    0.00903   -0.00222
 57 H     0.00349    0.00568    0.00112
 58 H    -0.00148    0.00213    0.00122
 59 H     0.00272    0.00494    0.00432
 60 H     0.00170   -0.00070   -0.00345
 61 H     0.00282   -0.00387   -0.00207
 62 H     0.00271   -0.00378    0.00289
 63 H    -0.01493    0.01909    0.01202
 64 H     0.00029    0.00291    0.00008
 65 H     0.00375    0.00503    0.00209
 66 O     0.02960    0.00472    0.00205
 67 O    -0.00308    0.01055    0.00012
 68 O     0.00343   -0.00140    0.00816
 69 O     0.00391    0.01062   -0.00238
 70 O    -0.00065    0.00337    0.00105
 71 O     0.00220    0.00009   -0.00165
 72 O     0.00012    0.00634    0.00305
 73 O     0.00168    0.00301    0.00057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160823    1.469977   14.202034    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456242    3.681350   14.176507    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761827    1.471893   14.204550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025710    3.684914   14.185521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317103    4.415372   16.338220    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047589    2.190635   16.355004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729502    4.423683   16.255053    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476408    2.182839   16.278770    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741300    5.918891   14.189673    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026862    8.137538   14.185820    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306211    5.894346   14.209492    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591728    8.142262   14.177611    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602949    6.634119   16.266900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313908    8.833769   16.286639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028311    6.633310   16.299311    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311950    1.456466   14.193347    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594316    3.686510   14.181478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195070    4.427007   16.239606    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628904    2.176106   16.331390    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169255    5.918899   14.178976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456683    8.137955   14.175373    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748473    8.866738   16.262120    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457657    6.649044   16.288825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173827    8.857184   16.255481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417103    1.890094   19.756296    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390869    2.945349   17.241031    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707040    2.592501   20.038827    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001168    4.674426   19.661840    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184815    4.540828   18.597817    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746406    3.987738   19.679721    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369845    4.911584   18.536721    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756400    1.522949   20.269860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654571    3.100358   20.310268    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379618    6.180186   19.673693    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364888    7.078362   18.573809    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105163    6.831659   20.128417    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022898    9.008244   19.656567    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199992    8.954339   18.582751    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808727    8.472055   19.708993    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341393    9.381532   18.550069    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659531    5.905503   20.079378    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613632    7.628963   20.094817    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625856    2.741056   19.612739    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022494    4.626028   19.584538    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368021    0.395565   19.552877    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187474    2.333582   20.658931    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504871    7.027587   19.571316    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039364    8.913376   19.574365    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329761    4.861957   19.540053    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112061    6.775717   20.471469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:13  -6.57   +inf  -270.406966    2             
iter:   2  18:42:16  -6.31  -4.18  -270.406796    2             
iter:   3  18:43:20  -7.22  -4.24  -270.406760    2             
iter:   4  18:44:23  -7.58  -5.13  -270.406759    2             

Converged after 4 iterations.

Dipole moment: (39.407572, -5.187372, 0.071465) |e|*Ang

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

Kinetic:       -608.732096
Potential:     +455.650303
External:        +0.000000
XC:            -128.022622
Entropy (-ST):   -0.517542
Local:          +10.956427
--------------------------
Free energy:   -270.665530
Extrapolated:  -270.406759

Fermi level: -2.26649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52757    0.23289
  0   296     -2.49067    0.22598
  0   297     -2.35309    0.17597
  0   298     -2.03318    0.02210

  1   295     -2.59956    0.24137
  1   296     -2.54558    0.23555
  1   297     -2.43733    0.21165
  1   298     -2.37386    0.18632



Forces in eV/Ang:
  0 Cu    0.00242   -0.00120    0.03682
  1 Cu   -0.00636   -0.00118    0.04717
  2 Cu   -0.00111   -0.00409    0.03811
  3 Cu    0.00354   -0.00034    0.02765
  4 Cu    0.00233   -0.02776   -0.08475
  5 Cu    0.01204    0.01816    0.04758
  6 Cu    0.00227   -0.02973   -0.04743
  7 Cu   -0.00419   -0.01202   -0.06631
  8 Cu   -0.00052    0.00201    0.00365
  9 Cu    0.00322    0.00049   -0.00174
 10 Cu    0.00188    0.00173    0.00113
 11 Cu   -0.00118    0.00208   -0.00933
 12 Cu   -0.00738    0.02669   -0.02658
 13 Cu   -0.00749    0.00437   -0.00551
 14 Cu   -0.00264    0.00547   -0.00533
 15 Cu   -0.00384    0.00357   -0.00044
 16 Cu   -0.00055    0.00293    0.04727
 17 Cu    0.00976    0.00011    0.03783
 18 Cu    0.00545    0.00131    0.03545
 19 Cu   -0.00737   -0.00050    0.03936
 20 Cu   -0.00239   -0.05416   -0.02483
 21 Cu    0.01021    0.00366   -0.06443
 22 Cu   -0.01510    0.00468   -0.07431
 23 Cu    0.00211    0.00219   -0.00081
 24 Cu    0.00286    0.00357   -0.00165
 25 Cu    0.00207    0.00493   -0.00570
 26 Cu    0.00360    0.00147   -0.00065
 27 Cu    0.00440    0.00370   -0.00195
 28 Cu    0.00449    0.00294   -0.00116
 29 Cu   -0.00016    0.01028   -0.00295
 30 Cu    0.00014    0.00017    0.04708
 31 Cu    0.00385   -0.00050    0.04469
 32 Cu    0.01814    0.00244   -0.07980
 33 Cu    0.01025   -0.02853   -0.09050
 34 Cu    0.00373    0.00140    0.00021
 35 Cu    0.00247   -0.00016    0.00231
 36 Cu    0.00225    0.00532   -0.00379
 37 Cu   -0.00367    0.01082    0.02016
 38 Cu   -0.00295    0.00488    0.03913
 39 Cu   -0.00128    0.00484    0.05229
 40 Cu    0.00014   -0.00972   -0.08825
 41 Cu    0.01789   -0.01859   -0.07827
 42 Cu    0.01614   -0.00224   -0.04820
 43 Cu    0.00270    0.00185   -0.00237
 44 Cu    0.00074    0.00154   -0.00023
 45 Cu    0.00274    0.00458   -0.00269
 46 Cu    0.00344    0.00572   -0.00170
 47 Cu    0.00222    0.00504    0.00130
 48 H     0.03501    0.01216    0.04635
 49 H    -0.18350   -0.02245   -0.08138
 50 H     0.03144    0.02005    0.00501
 51 H    -0.00245    0.01753    0.00132
 52 H    -0.00447    0.01648   -0.00009
 53 H     0.00737   -0.00084    0.00901
 54 H    -0.00470   -0.00188    0.00225
 55 H     0.00982    0.01538    0.00081
 56 H    -0.00620    0.01392   -0.00448
 57 H     0.00336    0.00560    0.00107
 58 H    -0.00165    0.00211    0.00066
 59 H     0.00257    0.00474    0.00427
 60 H     0.00110   -0.00067   -0.00356
 61 H     0.00279   -0.00394   -0.00254
 62 H     0.00400   -0.00183    0.00240
 63 H    -0.01502    0.01948    0.01014
 64 H     0.00031    0.00271   -0.00000
 65 H     0.00369    0.00477    0.00204
 66 O     0.02594    0.00835    0.00290
 67 O    -0.00403    0.00855    0.00044
 68 O     0.00287   -0.00287    0.00924
 69 O     0.00464    0.00296   -0.00249
 70 O    -0.00090    0.00304    0.00166
 71 O     0.00278   -0.00071   -0.00131
 72 O    -0.00001    0.00631    0.00324
 73 O     0.00187    0.00292    0.00052

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160835    1.469968   14.202040    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456251    3.681344   14.176510    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761836    1.471883   14.204549    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025722    3.684908   14.185520    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317126    4.415372   16.338212    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047609    2.190618   16.354996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729525    4.423668   16.255045    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476437    2.182822   16.278773    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741311    5.918884   14.189676    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026873    8.137529   14.185821    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306221    5.894339   14.209493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591737    8.142252   14.177615    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602965    6.634107   16.266904    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313921    8.833750   16.286645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028329    6.633297   16.299315    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311962    1.456458   14.193350    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594328    3.686502   14.181479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195090    4.426994   16.239608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628923    2.176089   16.331413    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169263    5.918891   14.178980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456692    8.137942   14.175375    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748491    8.866714   16.262119    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457680    6.649028   16.288824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173848    8.857165   16.255475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417141    1.890108   19.756421    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390920    2.945402   17.241024    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707068    2.592448   20.038862    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001164    4.674311   19.661836    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184789    4.540664   18.597802    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746408    3.987712   19.679713    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369821    4.911585   18.536734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756394    1.522870   20.269861    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654595    3.100264   20.310255    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379582    6.180190   19.673691    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364832    7.078347   18.573809    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105140    6.831645   20.128403    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022890    9.008175   19.656540    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199986    8.954260   18.582734    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808712    8.471972   19.708991    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341336    9.381549   18.550123    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659535    5.905445   20.079355    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613584    7.628927   20.094770    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625942    2.740937   19.612731    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022492    4.625818   19.584517    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368035    0.395535   19.552870    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187448    2.333634   20.658949    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504813    7.027576   19.571302    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039346    8.913295   19.574335    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329732    4.861954   19.540045    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112020    6.775663   20.471423    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:47:22  -6.95   +inf  -270.406759    2             
iter:   2  18:48:25  -7.35  -4.65  -270.406776    2             
iter:   3  18:49:28  -8.21  -4.68  -270.406751    2             

Converged after 3 iterations.

Dipole moment: (39.401246, -5.177115, 0.071386) |e|*Ang

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

Kinetic:       -608.900833
Potential:     +455.803815
External:        +0.000000
XC:            -128.007195
Entropy (-ST):   -0.517533
Local:          +10.956228
--------------------------
Free energy:   -270.665518
Extrapolated:  -270.406751

Fermi level: -2.26629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52740    0.23289
  0   296     -2.49046    0.22598
  0   297     -2.35288    0.17597
  0   298     -2.03299    0.02211

  1   295     -2.59931    0.24136
  1   296     -2.54537    0.23554
  1   297     -2.43715    0.21166
  1   298     -2.37368    0.18634



Forces in eV/Ang:
  0 Cu    0.00222   -0.00087    0.03839
  1 Cu   -0.00599   -0.00096    0.04846
  2 Cu   -0.00124   -0.00369    0.03935
  3 Cu    0.00297   -0.00010    0.02896
  4 Cu    0.00220   -0.02787   -0.08404
  5 Cu    0.01212    0.01834    0.04836
  6 Cu    0.00260   -0.02995   -0.04690
  7 Cu   -0.00418   -0.01206   -0.06521
  8 Cu   -0.00090    0.00198    0.00230
  9 Cu    0.00346    0.00109   -0.00293
 10 Cu    0.00239    0.00105   -0.00014
 11 Cu   -0.00118    0.00293   -0.01010
 12 Cu   -0.00813    0.02801   -0.02727
 13 Cu   -0.00682    0.00432   -0.00656
 14 Cu   -0.00204    0.00769   -0.00634
 15 Cu   -0.00392    0.00351   -0.00190
 16 Cu    0.00009    0.00251    0.04821
 17 Cu    0.00999   -0.00028    0.03863
 18 Cu    0.00516    0.00110    0.03675
 19 Cu   -0.00723   -0.00065    0.04078
 20 Cu   -0.00290   -0.05398   -0.02346
 21 Cu    0.01008    0.00369   -0.06304
 22 Cu   -0.01508    0.00416   -0.07384
 23 Cu    0.00294    0.00294   -0.00051
 24 Cu    0.00250    0.00280   -0.00145
 25 Cu    0.00068    0.00546   -0.00543
 26 Cu    0.00258    0.00146   -0.00101
 27 Cu    0.00308    0.00382   -0.00217
 28 Cu    0.00354    0.00148   -0.00208
 29 Cu   -0.00056    0.01053   -0.00366
 30 Cu    0.00046    0.00058    0.04838
 31 Cu    0.00405   -0.00021    0.04590
 32 Cu    0.01807    0.00293   -0.07920
 33 Cu    0.01009   -0.02870   -0.09028
 34 Cu    0.00351    0.00087   -0.00081
 35 Cu    0.00214   -0.00011    0.00127
 36 Cu    0.00219    0.00647   -0.00474
 37 Cu   -0.00445    0.01090    0.01899
 38 Cu   -0.00329    0.00444    0.04006
 39 Cu   -0.00166    0.00460    0.05353
 40 Cu    0.00045   -0.00960   -0.08749
 41 Cu    0.01809   -0.01851   -0.07663
 42 Cu    0.01626   -0.00243   -0.04733
 43 Cu    0.00322    0.00195   -0.00278
 44 Cu    0.00205    0.00098   -0.00080
 45 Cu    0.00381    0.00265   -0.00385
 46 Cu    0.00501    0.00567   -0.00228
 47 Cu    0.00201    0.00405    0.00050
 48 H     0.03750    0.00804    0.04749
 49 H    -0.18333   -0.02242   -0.08138
 50 H     0.03300    0.02011    0.00437
 51 H    -0.00194    0.01707    0.00118
 52 H    -0.00447    0.01594   -0.00062
 53 H     0.00756   -0.00067    0.00896
 54 H    -0.00474   -0.00169    0.00153
 55 H     0.01183    0.01890    0.00269
 56 H    -0.00896    0.01772   -0.00634
 57 H     0.00319    0.00556    0.00099
 58 H    -0.00202    0.00206   -0.00001
 59 H     0.00239    0.00452    0.00408
 60 H     0.00054   -0.00094   -0.00362
 61 H     0.00289   -0.00438   -0.00314
 62 H     0.00513   -0.00032    0.00200
 63 H    -0.01524    0.01960    0.00836
 64 H     0.00034    0.00260   -0.00018
 65 H     0.00357    0.00444    0.00184
 66 O     0.02126    0.01213    0.00488
 67 O    -0.00549    0.00660    0.00098
 68 O     0.00187   -0.00512    0.01137
 69 O     0.00679   -0.00655   -0.00218
 70 O    -0.00113    0.00263    0.00242
 71 O     0.00338   -0.00245   -0.00063
 72 O    -0.00044    0.00633    0.00401
 73 O     0.00185    0.00262    0.00009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160849    1.469958   14.202046    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456264    3.681338   14.176511    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761847    1.471870   14.204546    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025736    3.684902   14.185517    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317154    4.415374   16.338201    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047635    2.190597   16.354984    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729554    4.423652   16.255034    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476474    2.182801   16.278776    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741326    5.918877   14.189679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026886    8.137517   14.185823    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306232    5.894331   14.209495    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591747    8.142240   14.177619    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602985    6.634091   16.266910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313937    8.833723   16.286652    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028350    6.633280   16.299319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311977    1.456446   14.193353    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594342    3.686491   14.181479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195115    4.426980   16.239610    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628945    2.176068   16.331439    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169275    5.918882   14.178985    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456704    8.137925   14.175377    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748515    8.866681   16.262117    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457710    6.649008   16.288823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173875    8.857140   16.255466    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417204    1.890102   19.756581    ( 0.0000,  0.0000,  0.0000)
  49 H      6.390983    2.945468   17.241015    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707114    2.592383   20.038901    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001163    4.674165   19.661831    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184756    4.540458   18.597781    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746412    3.987680   19.679703    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369791    4.911586   18.536745    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756398    1.522796   20.269874    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654606    3.100173   20.310226    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379536    6.180196   19.673689    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364761    7.078328   18.573806    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105110    6.831626   20.128385    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022877    9.008088   19.656506    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199980    8.954160   18.582709    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808700    8.471879   19.708986    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341265    9.381573   18.550180    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659541    5.905372   20.079325    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613523    7.628879   20.094710    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626024    2.740811   19.612728    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022482    4.625551   19.584493    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368048    0.395484   19.552873    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187425    2.333642   20.658973    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504740    7.027562   19.571289    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039327    8.913190   19.574302    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329694    4.861951   19.540038    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111969    6.775595   20.471364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:32  -6.04   +inf  -270.406799    2             
iter:   2  18:55:35  -7.05  -4.37  -270.406768    2             
iter:   3  18:56:39  -7.10  -4.67  -270.406726    2             
iter:   4  18:57:42  -7.24  -4.67  -270.406729    2             
iter:   5  18:58:45  -7.77  -5.14  -270.406727    2             

Converged after 5 iterations.

Dipole moment: (39.395251, -5.163487, 0.071642) |e|*Ang

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

Kinetic:       -608.717813
Potential:     +455.639421
External:        +0.000000
XC:            -128.025470
Entropy (-ST):   -0.517545
Local:          +10.955908
--------------------------
Free energy:   -270.665500
Extrapolated:  -270.406727

Fermi level: -2.26630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52737    0.23289
  0   296     -2.49046    0.22598
  0   297     -2.35289    0.17597
  0   298     -2.03297    0.02210

  1   295     -2.59936    0.24137
  1   296     -2.54537    0.23554
  1   297     -2.43713    0.21166
  1   298     -2.37368    0.18633



Forces in eV/Ang:
  0 Cu    0.00234   -0.00109    0.03738
  1 Cu   -0.00615   -0.00108    0.04759
  2 Cu   -0.00119   -0.00394    0.03852
  3 Cu    0.00322   -0.00024    0.02810
  4 Cu    0.00221   -0.02788   -0.08491
  5 Cu    0.01205    0.01825    0.04747
  6 Cu    0.00254   -0.02993   -0.04772
  7 Cu   -0.00418   -0.01207   -0.06635
  8 Cu   -0.00072    0.00224    0.00316
  9 Cu    0.00313    0.00051   -0.00217
 10 Cu    0.00196    0.00155    0.00055
 11 Cu   -0.00122    0.00223   -0.00970
 12 Cu   -0.00758    0.02687   -0.02634
 13 Cu   -0.00709    0.00451   -0.00528
 14 Cu   -0.00266    0.00605   -0.00517
 15 Cu   -0.00426    0.00373   -0.00052
 16 Cu   -0.00020    0.00276    0.04746
 17 Cu    0.00987   -0.00009    0.03794
 18 Cu    0.00532    0.00126    0.03584
 19 Cu   -0.00730   -0.00056    0.03982
 20 Cu   -0.00266   -0.05399   -0.02490
 21 Cu    0.01011    0.00368   -0.06446
 22 Cu   -0.01500    0.00434   -0.07479
 23 Cu    0.00234    0.00244   -0.00094
 24 Cu    0.00262    0.00344   -0.00186
 25 Cu    0.00148    0.00505   -0.00583
 26 Cu    0.00322    0.00178   -0.00108
 27 Cu    0.00400    0.00366   -0.00165
 28 Cu    0.00423    0.00286   -0.00106
 29 Cu   -0.00040    0.01030   -0.00275
 30 Cu    0.00030    0.00033    0.04751
 31 Cu    0.00396   -0.00036    0.04507
 32 Cu    0.01817    0.00274   -0.08000
 33 Cu    0.01018   -0.02869   -0.09079
 34 Cu    0.00378    0.00130   -0.00018
 35 Cu    0.00251   -0.00042    0.00200
 36 Cu    0.00225    0.00523   -0.00361
 37 Cu   -0.00368    0.01093    0.02004
 38 Cu   -0.00315    0.00468    0.03932
 39 Cu   -0.00149    0.00472    0.05266
 40 Cu    0.00036   -0.00960   -0.08859
 41 Cu    0.01798   -0.01850   -0.07815
 42 Cu    0.01619   -0.00235   -0.04837
 43 Cu    0.00302    0.00168   -0.00274
 44 Cu    0.00128    0.00156   -0.00072
 45 Cu    0.00308    0.00430   -0.00277
 46 Cu    0.00399    0.00554   -0.00143
 47 Cu    0.00204    0.00523    0.00141
 48 H     0.03911    0.00503    0.04775
 49 H    -0.18351   -0.02265   -0.08129
 50 H     0.03438    0.02046    0.00341
 51 H    -0.00173    0.01704    0.00107
 52 H    -0.00448    0.01590   -0.00105
 53 H     0.00757   -0.00062    0.00887
 54 H    -0.00468   -0.00177    0.00084
 55 H     0.01305    0.02071    0.00369
 56 H    -0.01105    0.02045   -0.00777
 57 H     0.00318    0.00543    0.00102
 58 H    -0.00196    0.00210   -0.00044
 59 H     0.00225    0.00431    0.00412
 60 H     0.00019   -0.00075   -0.00362
 61 H     0.00292   -0.00412   -0.00340
 62 H     0.00617    0.00136    0.00175
 63 H    -0.01526    0.01973    0.00667
 64 H     0.00024    0.00236   -0.00029
 65 H     0.00352    0.00423    0.00194
 66 O     0.01502    0.01804    0.00440
 67 O    -0.00589    0.00871    0.00179
 68 O     0.00035   -0.00813    0.01514
 69 O     0.00796   -0.01724   -0.00220
 70 O    -0.00034    0.00276    0.00350
 71 O     0.00423   -0.00122    0.00036
 72 O    -0.00028    0.00605    0.00520
 73 O     0.00207    0.00335    0.00075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160866    1.469945   14.202054    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456279    3.681329   14.176513    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761861    1.471853   14.204542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025754    3.684894   14.185513    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317188    4.415377   16.338188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047667    2.190573   16.354972    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729589    4.423631   16.255021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476518    2.182775   16.278780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741345    5.918868   14.189683    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026902    8.137501   14.185825    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306245    5.894321   14.209496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591760    8.142226   14.177624    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603009    6.634071   16.266918    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313956    8.833692   16.286661    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028376    6.633260   16.299325    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311995    1.456433   14.193357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594360    3.686477   14.181479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195145    4.426961   16.239613    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628973    2.176043   16.331473    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169290    5.918869   14.178990    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456720    8.137905   14.175379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748545    8.866641   16.262114    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457748    6.648983   16.288822    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173908    8.857111   16.255457    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417298    1.890067   19.756784    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391059    2.945549   17.241004    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707183    2.592305   20.038943    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001166    4.673984   19.661824    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184715    4.540201   18.597751    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746419    3.987641   19.679689    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369754    4.911587   18.536753    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756419    1.522729   20.269902    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654598    3.100091   20.310177    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379479    6.180202   19.673687    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364672    7.078306   18.573798    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105072    6.831602   20.128363    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022857    9.007982   19.656463    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199972    8.954036   18.582674    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808694    8.471777   19.708977    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341177    9.381603   18.550237    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659547    5.905280   20.079287    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613448    7.628819   20.094636    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626090    2.740688   19.612728    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022464    4.625221   19.584467    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368056    0.395403   19.552895    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187408    2.333579   20.659003    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504652    7.027543   19.571281    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039309    8.913059   19.574267    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329647    4.861946   19.540037    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111907    6.775513   20.471293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:26  -6.81   +inf  -270.406740    2             
iter:   2  19:01:29  -8.00  -4.90  -270.406721    2             
iter:   3  19:02:33  -8.17  -5.00  -270.406723    2             

Converged after 3 iterations.

Dipole moment: (39.389644, -5.148154, 0.071554) |e|*Ang

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

Kinetic:       -608.905558
Potential:     +455.809658
External:        +0.000000
XC:            -128.007239
Entropy (-ST):   -0.517527
Local:          +10.955179
--------------------------
Free energy:   -270.665486
Extrapolated:  -270.406723

Fermi level: -2.26630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52738    0.23289
  0   296     -2.49049    0.22599
  0   297     -2.35288    0.17597
  0   298     -2.03301    0.02211

  1   295     -2.59935    0.24136
  1   296     -2.54540    0.23555
  1   297     -2.43715    0.21166
  1   298     -2.37370    0.18634



Forces in eV/Ang:
  0 Cu    0.00248   -0.00120    0.03670
  1 Cu   -0.00657   -0.00125    0.04717
  2 Cu   -0.00103   -0.00413    0.03819
  3 Cu    0.00385   -0.00042    0.02763
  4 Cu    0.00258   -0.02762   -0.08364
  5 Cu    0.01212    0.01799    0.04867
  6 Cu    0.00199   -0.02955   -0.04616
  7 Cu   -0.00413   -0.01204   -0.06516
  8 Cu   -0.00054    0.00157    0.00368
  9 Cu    0.00351    0.00086   -0.00179
 10 Cu    0.00213    0.00171    0.00145
 11 Cu   -0.00119    0.00230   -0.00918
 12 Cu   -0.00775    0.02738   -0.02783
 13 Cu   -0.00763    0.00453   -0.00660
 14 Cu   -0.00246    0.00617   -0.00658
 15 Cu   -0.00354    0.00330   -0.00174
 16 Cu   -0.00088    0.00300    0.04752
 17 Cu    0.00965    0.00028    0.03817
 18 Cu    0.00559    0.00128    0.03553
 19 Cu   -0.00743   -0.00047    0.03940
 20 Cu   -0.00215   -0.05441   -0.02342
 21 Cu    0.01036    0.00362   -0.06307
 22 Cu   -0.01522    0.00499   -0.07268
 23 Cu    0.00208    0.00224   -0.00039
 24 Cu    0.00300    0.00342   -0.00102
 25 Cu    0.00230    0.00519   -0.00532
 26 Cu    0.00361    0.00089   -0.00021
 27 Cu    0.00436    0.00416   -0.00310
 28 Cu    0.00444    0.00227   -0.00217
 29 Cu   -0.00000    0.01057   -0.00381
 30 Cu   -0.00001    0.00012    0.04705
 31 Cu    0.00373   -0.00061    0.04473
 32 Cu    0.01809    0.00208   -0.07856
 33 Cu    0.01038   -0.02837   -0.08933
 34 Cu    0.00328    0.00129    0.00045
 35 Cu    0.00196    0.00060    0.00227
 36 Cu    0.00204    0.00643   -0.00511
 37 Cu   -0.00417    0.01081    0.01869
 38 Cu   -0.00275    0.00499    0.03940
 39 Cu   -0.00113    0.00492    0.05241
 40 Cu   -0.00004   -0.00994   -0.08670
 41 Cu    0.01791   -0.01876   -0.07705
 42 Cu    0.01620   -0.00212   -0.04688
 43 Cu    0.00224    0.00232   -0.00197
 44 Cu    0.00039    0.00133    0.00036
 45 Cu    0.00269    0.00432   -0.00352
 46 Cu    0.00297    0.00621   -0.00258
 47 Cu    0.00207    0.00413    0.00030
 48 H     0.03998    0.00360    0.04871
 49 H    -0.18367   -0.02279   -0.08135
 50 H     0.03468    0.02023    0.00346
 51 H    -0.00191    0.01603    0.00103
 52 H    -0.00466    0.01457   -0.00136
 53 H     0.00765   -0.00045    0.00890
 54 H    -0.00484   -0.00165    0.00056
 55 H     0.01332    0.02055    0.00402
 56 H    -0.01119    0.02016   -0.00801
 57 H     0.00288    0.00529    0.00101
 58 H    -0.00232    0.00198   -0.00060
 59 H     0.00215    0.00400    0.00389
 60 H     0.00005   -0.00127   -0.00372
 61 H     0.00287   -0.00472   -0.00351
 62 H     0.00654    0.00169    0.00162
 63 H    -0.01552    0.01976    0.00593
 64 H     0.00058    0.00263   -0.00018
 65 H     0.00320    0.00405    0.00160
 66 O     0.01243    0.02028    0.00777
 67 O    -0.00766    0.00196    0.00261
 68 O    -0.00011   -0.00856    0.01550
 69 O     0.00901   -0.02173   -0.00198
 70 O    -0.00152    0.00166    0.00414
 71 O     0.00410   -0.00528    0.00023
 72 O    -0.00075    0.00594    0.00542
 73 O     0.00206    0.00198   -0.00003

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160888    1.469928   14.202065    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456298    3.681319   14.176516    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761878    1.471834   14.204540    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025775    3.684883   14.185510    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317229    4.415382   16.338169    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047705    2.190543   16.354954    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729632    4.423606   16.255004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476572    2.182743   16.278782    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741367    5.918857   14.189689    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026922    8.137483   14.185828    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306262    5.894310   14.209498    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591776    8.142207   14.177631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603039    6.634049   16.266925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313980    8.833654   16.286671    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028408    6.633236   16.299330    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312016    1.456417   14.193362    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594380    3.686462   14.181479    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195182    4.426940   16.239615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629007    2.176013   16.331512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169307    5.918856   14.178998    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456737    8.137881   14.175383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748580    8.866594   16.262110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457791    6.648954   16.288820    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173947    8.857074   16.255443    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417432    1.889994   19.757039    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391148    2.945649   17.240988    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707282    2.592212   20.038988    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001171    4.673759   19.661814    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184666    4.539884   18.597711    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746427    3.987593   19.679673    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369709    4.911590   18.536758    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756459    1.522673   20.269949    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654568    3.100019   20.310102    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379408    6.180208   19.673683    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364561    7.078278   18.573783    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105024    6.831570   20.128335    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022829    9.007851   19.656411    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199964    8.953883   18.582628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808696    8.471666   19.708964    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341069    9.381641   18.550293    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659556    5.905166   20.079239    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613355    7.628744   20.094544    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626131    2.740575   19.612742    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022431    4.624801   19.584441    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368058    0.395286   19.552941    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187402    2.333423   20.659040    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504544    7.027517   19.571278    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039293    8.912890   19.574230    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329587    4.861939   19.540042    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111832    6.775412   20.471204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:36  -5.91   +inf  -270.406914    2             
iter:   2  19:07:39  -6.03  -4.02  -270.406950    2             
iter:   3  19:08:43  -6.90  -4.13  -270.406705    1             
iter:   4  19:09:46  -6.75  -4.82  -270.406696    2             
iter:   5  19:10:49  -8.21  -5.05  -270.406702    2             

Converged after 5 iterations.

Dipole moment: (39.384949, -5.127612, 0.071596) |e|*Ang

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

Kinetic:       -608.732394
Potential:     +455.653215
External:        +0.000000
XC:            -128.023601
Entropy (-ST):   -0.517539
Local:          +10.954848
--------------------------
Free energy:   -270.665471
Extrapolated:  -270.406702

Fermi level: -2.26625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52731    0.23289
  0   296     -2.49042    0.22598
  0   297     -2.35283    0.17597
  0   298     -2.03293    0.02210

  1   295     -2.59932    0.24137
  1   296     -2.54533    0.23554
  1   297     -2.43711    0.21166
  1   298     -2.37366    0.18634



Forces in eV/Ang:
  0 Cu    0.00241   -0.00112    0.03736
  1 Cu   -0.00631   -0.00115    0.04763
  2 Cu   -0.00113   -0.00400    0.03859
  3 Cu    0.00348   -0.00031    0.02812
  4 Cu    0.00236   -0.02784   -0.08450
  5 Cu    0.01207    0.01816    0.04785
  6 Cu    0.00236   -0.02988   -0.04722
  7 Cu   -0.00413   -0.01203   -0.06599
  8 Cu   -0.00069    0.00218    0.00360
  9 Cu    0.00313    0.00040   -0.00183
 10 Cu    0.00192    0.00177    0.00103
 11 Cu   -0.00124    0.00198   -0.00938
 12 Cu   -0.00762    0.02669   -0.02660
 13 Cu   -0.00720    0.00466   -0.00519
 14 Cu   -0.00280    0.00571   -0.00510
 15 Cu   -0.00432    0.00371   -0.00055
 16 Cu   -0.00049    0.00284    0.04767
 17 Cu    0.00977    0.00005    0.03820
 18 Cu    0.00544    0.00125    0.03590
 19 Cu   -0.00736   -0.00052    0.03984
 20 Cu   -0.00244   -0.05410   -0.02456
 21 Cu    0.01019    0.00361   -0.06415
 22 Cu   -0.01503    0.00453   -0.07410
 23 Cu    0.00209    0.00220   -0.00092
 24 Cu    0.00278    0.00370   -0.00173
 25 Cu    0.00193    0.00502   -0.00575
 26 Cu    0.00345    0.00168   -0.00078
 27 Cu    0.00441    0.00384   -0.00196
 28 Cu    0.00458    0.00334   -0.00114
 29 Cu   -0.00030    0.01025   -0.00278
 30 Cu    0.00016    0.00027    0.04755
 31 Cu    0.00386   -0.00044    0.04516
 32 Cu    0.01818    0.00253   -0.07949
 33 Cu    0.01029   -0.02864   -0.09022
 34 Cu    0.00370    0.00146    0.00032
 35 Cu    0.00242   -0.00028    0.00234
 36 Cu    0.00224    0.00523   -0.00377
 37 Cu   -0.00362    0.01086    0.01967
 38 Cu   -0.00300    0.00478    0.03958
 39 Cu   -0.00132    0.00481    0.05274
 40 Cu    0.00024   -0.00971   -0.08799
 41 Cu    0.01795   -0.01857   -0.07794
 42 Cu    0.01622   -0.00232   -0.04794
 43 Cu    0.00269    0.00178   -0.00243
 44 Cu    0.00082    0.00175   -0.00039
 45 Cu    0.00275    0.00503   -0.00272
 46 Cu    0.00327    0.00561   -0.00142
 47 Cu    0.00189    0.00537    0.00144
 48 H     0.03879    0.00499    0.04798
 49 H    -0.18374   -0.02306   -0.08122
 50 H     0.03362    0.02026    0.00354
 51 H    -0.00246    0.01620    0.00095
 52 H    -0.00474    0.01486   -0.00125
 53 H     0.00738   -0.00028    0.00893
 54 H    -0.00475   -0.00169    0.00055
 55 H     0.01184    0.01708    0.00254
 56 H    -0.00905    0.01697   -0.00662
 57 H     0.00295    0.00498    0.00108
 58 H    -0.00213    0.00200   -0.00028
 59 H     0.00212    0.00368    0.00388
 60 H     0.00041   -0.00116   -0.00363
 61 H     0.00289   -0.00445   -0.00310
 62 H     0.00630    0.00160    0.00183
 63 H    -0.01546    0.01964    0.00612
 64 H     0.00051    0.00249   -0.00024
 65 H     0.00301    0.00394    0.00164
 66 O     0.01163    0.02147    0.00586
 67 O    -0.00628    0.00681    0.00282
 68 O    -0.00067   -0.00927    0.01725
 69 O     0.00871   -0.01923   -0.00207
 70 O    -0.00019    0.00231    0.00401
 71 O     0.00413   -0.00285    0.00035
 72 O    -0.00017    0.00590    0.00590
 73 O     0.00200    0.00269    0.00102

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160913    1.469909   14.202080    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456320    3.681306   14.176521    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761898    1.471811   14.204537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025801    3.684870   14.185506    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317280    4.415388   16.338145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047750    2.190508   16.354935    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729682    4.423574   16.254984    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476636    2.182704   16.278787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741394    5.918843   14.189696    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026947    8.137462   14.185831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306284    5.894296   14.209500    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591795    8.142186   14.177639    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603078    6.634021   16.266934    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314011    8.833609   16.286684    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028446    6.633207   16.299337    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312042    1.456397   14.193371    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594406    3.686443   14.181481    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195227    4.426912   16.239618    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629050    2.175977   16.331561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169327    5.918839   14.179007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456757    8.137853   14.175387    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748623    8.866539   16.262107    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457842    6.648918   16.288818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173994    8.857031   16.255429    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417611    1.889880   19.757354    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391254    2.945771   17.240967    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707412    2.592100   20.039036    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001179    4.673481   19.661800    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184605    4.539494   18.597659    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746439    3.987536   19.679654    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369654    4.911592   18.536759    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756518    1.522618   20.270016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654517    3.099950   20.310002    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379322    6.180214   19.673679    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364426    7.078243   18.573762    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104965    6.831529   20.128301    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022793    9.007692   19.656348    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199954    8.953696   18.582569    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808707    8.471542   19.708946    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340936    9.381688   18.550346    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659567    5.905027   20.079181    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613240    7.628649   20.094433    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626140    2.740476   19.612765    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022385    4.624286   19.584416    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368050    0.395124   19.553021    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187407    2.333161   20.659087    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504414    7.027483   19.571281    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039278    8.912680   19.574190    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329514    4.861929   19.540057    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111742    6.775290   20.471099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:32  -6.46   +inf  -270.406746    2             
iter:   2  19:13:35  -6.32  -4.18  -270.406824    2             
iter:   3  19:14:39  -7.30  -4.23  -270.406686    2             
iter:   4  19:15:42  -7.33  -5.01  -270.406686    2             
iter:   5  19:16:45  -8.69  -5.17  -270.406687    2             

Converged after 5 iterations.

Dipole moment: (39.381433, -5.103549, 0.071579) |e|*Ang

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

Kinetic:       -608.731172
Potential:     +455.651254
External:        +0.000000
XC:            -128.022591
Entropy (-ST):   -0.517538
Local:          +10.954590
--------------------------
Free energy:   -270.665456
Extrapolated:  -270.406687

Fermi level: -2.26632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52737    0.23288
  0   296     -2.49051    0.22599
  0   297     -2.35289    0.17596
  0   298     -2.03301    0.02210

  1   295     -2.59939    0.24137
  1   296     -2.54540    0.23554
  1   297     -2.43717    0.21166
  1   298     -2.37374    0.18635



Forces in eV/Ang:
  0 Cu    0.00248   -0.00110    0.03677
  1 Cu   -0.00651   -0.00122    0.04718
  2 Cu   -0.00105   -0.00403    0.03816
  3 Cu    0.00376   -0.00039    0.02766
  4 Cu    0.00249   -0.02779   -0.08436
  5 Cu    0.01207    0.01813    0.04798
  6 Cu    0.00219   -0.02981   -0.04690
  7 Cu   -0.00408   -0.01192   -0.06591
  8 Cu   -0.00070    0.00210    0.00377
  9 Cu    0.00318    0.00029   -0.00178
 10 Cu    0.00198    0.00198    0.00127
 11 Cu   -0.00118    0.00173   -0.00932
 12 Cu   -0.00769    0.02645   -0.02699
 13 Cu   -0.00717    0.00482   -0.00534
 14 Cu   -0.00283    0.00534   -0.00525
 15 Cu   -0.00424    0.00357   -0.00062
 16 Cu   -0.00079    0.00288    0.04740
 17 Cu    0.00969    0.00020    0.03802
 18 Cu    0.00555    0.00119    0.03548
 19 Cu   -0.00743   -0.00048    0.03937
 20 Cu   -0.00219   -0.05420   -0.02442
 21 Cu    0.01030    0.00349   -0.06409
 22 Cu   -0.01506    0.00469   -0.07366
 23 Cu    0.00192    0.00196   -0.00106
 24 Cu    0.00299    0.00393   -0.00176
 25 Cu    0.00236    0.00492   -0.00589
 26 Cu    0.00369    0.00159   -0.00076
 27 Cu    0.00474    0.00401   -0.00242
 28 Cu    0.00492    0.00364   -0.00147
 29 Cu   -0.00014    0.01020   -0.00302
 30 Cu    0.00001    0.00023    0.04709
 31 Cu    0.00377   -0.00057    0.04474
 32 Cu    0.01818    0.00235   -0.07919
 33 Cu    0.01039   -0.02859   -0.08990
 34 Cu    0.00366    0.00157    0.00051
 35 Cu    0.00234   -0.00017    0.00235
 36 Cu    0.00232    0.00524   -0.00408
 37 Cu   -0.00358    0.01066    0.01938
 38 Cu   -0.00281    0.00484    0.03930
 39 Cu   -0.00116    0.00489    0.05233
 40 Cu    0.00009   -0.00980   -0.08767
 41 Cu    0.01791   -0.01863   -0.07800
 42 Cu    0.01620   -0.00232   -0.04773
 43 Cu    0.00241    0.00186   -0.00246
 44 Cu    0.00041    0.00186   -0.00031
 45 Cu    0.00252    0.00552   -0.00286
 46 Cu    0.00279    0.00572   -0.00167
 47 Cu    0.00185    0.00548    0.00138
 48 H     0.03581    0.00944    0.04679
 49 H    -0.18398   -0.02345   -0.08113
 50 H     0.03079    0.01990    0.00467
 51 H    -0.00357    0.01607    0.00098
 52 H    -0.00489    0.01482   -0.00071
 53 H     0.00704   -0.00003    0.00912
 54 H    -0.00471   -0.00170    0.00115
 55 H     0.00880    0.01092   -0.00025
 56 H    -0.00423    0.01011   -0.00337
 57 H     0.00295    0.00457    0.00117
 58 H    -0.00193    0.00197    0.00055
 59 H     0.00222    0.00330    0.00380
 60 H     0.00116   -0.00126   -0.00354
 61 H     0.00282   -0.00439   -0.00230
 62 H     0.00501    0.00007    0.00230
 63 H    -0.01531    0.01941    0.00768
 64 H     0.00071    0.00266   -0.00007
 65 H     0.00270    0.00395    0.00155
 66 O     0.01733    0.01726    0.00496
 67 O    -0.00440    0.00826    0.00265
 68 O     0.00019   -0.00672    0.01547
 69 O     0.00730   -0.00525   -0.00213
 70 O     0.00020    0.00260    0.00305
 71 O     0.00306   -0.00250   -0.00056
 72 O     0.00043    0.00586    0.00542
 73 O     0.00190    0.00294    0.00155

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  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.160944    1.469885   14.202099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456347    3.681288   14.176528    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761923    1.471784   14.204536    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025833    3.684851   14.185502    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317342    4.415393   16.338115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047807    2.190466   16.354912    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729743    4.423532   16.254962    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476714    2.182657   16.278795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741425    5.918824   14.189702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026978    8.137438   14.185834    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306313    5.894278   14.209501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591821    8.142160   14.177650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603127    6.633989   16.266944    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314050    8.833559   16.286700    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028494    6.633171   16.299347    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312074    1.456374   14.193383    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594437    3.686418   14.181485    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195282    4.426877   16.239623    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629102    2.175933   16.331619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169351    5.918817   14.179018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456779    8.137820   14.175392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748673    8.866477   16.262103    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457902    6.648874   16.288817    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174052    8.856981   16.255412    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417836    1.889729   19.757739    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391383    2.945921   17.240942    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707574    2.591962   20.039094    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001187    4.673135   19.661782    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184529    4.539012   18.597592    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746452    3.987467   19.679631    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369587    4.911594   18.536757    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756591    1.522541   20.270096    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654458    3.099860   20.309881    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379215    6.180219   19.673675    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364259    7.078201   18.573735    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104891    6.831473   20.128258    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022750    9.007497   19.656271    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199941    8.953466   18.582496    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808725    8.471397   19.708923    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340773    9.381745   18.550404    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659581    5.904856   20.079109    ( 0.0000,  0.0000,  0.0000)
  65 H      4.613097    7.628531   20.094294    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626129    2.740381   19.612798    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022327    4.623655   19.584391    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368034    0.394913   19.553136    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187422    2.332816   20.659144    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504260    7.027441   19.571290    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039261    8.912420   19.574144    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329427    4.861916   19.540082    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111631    6.775142   20.470973    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:42  -6.13   +inf  -270.406732    2             
iter:   2  19:19:45  -6.39  -4.20  -270.406782    1             
iter:   3  19:20:49  -7.29  -4.27  -270.406662    1             
iter:   4  19:21:52  -6.81  -4.86  -270.406660    2             
iter:   5  19:22:55  -8.21  -5.09  -270.406660    2             

Converged after 5 iterations.

Dipole moment: (39.377903, -5.075069, 0.071270) |e|*Ang

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

Kinetic:       -608.773854
Potential:     +455.688300
External:        +0.000000
XC:            -128.016324
Entropy (-ST):   -0.517536
Local:          +10.953986
--------------------------
Free energy:   -270.665428
Extrapolated:  -270.406660

Fermi level: -2.26646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52750    0.23288
  0   296     -2.49064    0.22599
  0   297     -2.35302    0.17596
  0   298     -2.03315    0.02210

  1   295     -2.59954    0.24137
  1   296     -2.54554    0.23554
  1   297     -2.43733    0.21167
  1   298     -2.37390    0.18636



Forces in eV/Ang:
  0 Cu    0.00241   -0.00112    0.03713
  1 Cu   -0.00646   -0.00115    0.04745
  2 Cu   -0.00107   -0.00402    0.03845
  3 Cu    0.00364   -0.00034    0.02787
  4 Cu    0.00249   -0.02771   -0.08419
  5 Cu    0.01208    0.01799    0.04817
  6 Cu    0.00224   -0.02975   -0.04677
  7 Cu   -0.00404   -0.01209   -0.06564
  8 Cu   -0.00074    0.00195    0.00368
  9 Cu    0.00330    0.00063   -0.00176
 10 Cu    0.00211    0.00176    0.00135
 11 Cu   -0.00126    0.00210   -0.00919
 12 Cu   -0.00792    0.02697   -0.02677
 13 Cu   -0.00721    0.00496   -0.00504
 14 Cu   -0.00275    0.00596   -0.00490
 15 Cu   -0.00430    0.00364   -0.00036
 16 Cu   -0.00068    0.00289    0.04768
 17 Cu    0.00974    0.00013    0.03835
 18 Cu    0.00548    0.00123    0.03579
 19 Cu   -0.00741   -0.00053    0.03976
 20 Cu   -0.00223   -0.05429   -0.02403
 21 Cu    0.01031    0.00364   -0.06371
 22 Cu   -0.01505    0.00476   -0.07344
 23 Cu    0.00206    0.00221   -0.00075
 24 Cu    0.00287    0.00357   -0.00143
 25 Cu    0.00209    0.00522   -0.00562
 26 Cu    0.00349    0.00130   -0.00059
 27 Cu    0.00452    0.00409   -0.00207
 28 Cu    0.00469    0.00320   -0.00121
 29 Cu   -0.00029    0.01032   -0.00274
 30 Cu    0.00010    0.00024    0.04739
 31 Cu    0.00385   -0.00050    0.04499
 32 Cu    0.01819    0.00224   -0.07903
 33 Cu    0.01040   -0.02853   -0.08988
 34 Cu    0.00347    0.00137    0.00055
 35 Cu    0.00218    0.00016    0.00235
 36 Cu    0.00229    0.00574   -0.00370
 37 Cu   -0.00371    0.01080    0.01945
 38 Cu   -0.00285    0.00482    0.03956
 39 Cu   -0.00123    0.00483    0.05268
 40 Cu    0.00013   -0.00991   -0.08736
 41 Cu    0.01797   -0.01875   -0.07755
 42 Cu    0.01624   -0.00221   -0.04746
 43 Cu    0.00246    0.00206   -0.00225
 44 Cu    0.00064    0.00160   -0.00014
 45 Cu    0.00266    0.00511   -0.00254
 46 Cu    0.00296    0.00577   -0.00134
 47 Cu    0.00180    0.00512    0.00191
 48 H     0.03150    0.01618    0.04587
 49 H    -0.18407   -0.02370   -0.08099
 50 H     0.02710    0.01926    0.00636
 51 H    -0.00493    0.01524    0.00101
 52 H    -0.00525    0.01385    0.00006
 53 H     0.00652    0.00024    0.00938
 54 H    -0.00482   -0.00164    0.00226
 55 H     0.00511    0.00278   -0.00363
 56 H     0.00172    0.00122    0.00044
 57 H     0.00274    0.00411    0.00130
 58 H    -0.00200    0.00181    0.00178
 59 H     0.00225    0.00282    0.00356
 60 H     0.00213   -0.00190   -0.00344
 61 H     0.00275   -0.00492   -0.00130
 62 H     0.00306   -0.00279    0.00306
 63 H    -0.01541    0.01897    0.01078
 64 H     0.00117    0.00320    0.00025
 65 H     0.00220    0.00392    0.00117
 66 O     0.02349    0.01239    0.00615
 67 O    -0.00381    0.00429    0.00215
 68 O     0.00147   -0.00305    0.01214
 69 O     0.00563    0.00851   -0.00225
 70 O    -0.00059    0.00209    0.00198
 71 O     0.00197   -0.00494   -0.00182
 72 O     0.00090    0.00599    0.00414
 73 O     0.00165    0.00148    0.00125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160982    1.469856   14.202125    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456381    3.681266   14.176537    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761954    1.471751   14.204537    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025872    3.684827   14.185497    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317416    4.415402   16.338077    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047876    2.190417   16.354886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729817    4.423480   16.254937    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476807    2.182599   16.278806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741462    5.918800   14.189710    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027017    8.137409   14.185837    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306351    5.894256   14.209502    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591853    8.142127   14.177663    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603190    6.633950   16.266957    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314101    8.833498   16.286720    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028553    6.633127   16.299361    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312114    1.456346   14.193400    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594476    3.686389   14.181490    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195350    4.426834   16.239630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629168    2.175879   16.331692    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169379    5.918791   14.179033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456806    8.137779   14.175400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748734    8.866403   16.262100    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.457973    6.648820   16.288818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174121    8.856921   16.255396    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418101    1.889563   19.758210    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391539    2.946106   17.240910    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707759    2.591790   20.039172    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001187    4.672699   19.661758    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184433    4.538408   18.597511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746466    3.987385   19.679605    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369506    4.911597   18.536756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756666    1.522401   20.270178    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654415    3.099701   20.309752    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379082    6.180218   19.673670    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364052    7.078148   18.573708    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104799    6.831397   20.128204    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022701    9.007254   19.656177    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199926    8.953178   18.582411    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808745    8.471213   19.708898    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340573    9.381812   18.550479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659603    5.904646   20.079021    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612915    7.628382   20.094120    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626123    2.740269   19.612849    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022259    4.622858   19.584363    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368013    0.394657   19.553281    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187444    2.332431   20.659215    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504070    7.027386   19.571301    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039238    8.912086   19.574084    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329324    4.861898   19.540114    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111493    6.774953   20.470821    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:52  -5.94   +inf  -270.406927    2             
iter:   2  19:25:56  -5.82  -3.92  -270.406991    2             
iter:   3  19:26:59  -6.76  -4.00  -270.406616    2             
iter:   4  19:28:02  -6.80  -4.91  -270.406611    2             
iter:   5  19:29:06  -7.94  -4.99  -270.406622    2             

Converged after 5 iterations.

Dipole moment: (39.373243, -5.038473, 0.071003) |e|*Ang

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

Kinetic:       -608.799785
Potential:     +455.709706
External:        +0.000000
XC:            -128.011515
Entropy (-ST):   -0.517530
Local:          +10.953737
--------------------------
Free energy:   -270.665386
Extrapolated:  -270.406622

Fermi level: -2.26662

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52765    0.23288
  0   296     -2.49082    0.22599
  0   297     -2.35317    0.17595
  0   298     -2.03332    0.02211

  1   295     -2.59970    0.24137
  1   296     -2.54571    0.23554
  1   297     -2.43750    0.21167
  1   298     -2.37408    0.18637



Forces in eV/Ang:
  0 Cu    0.00250   -0.00100    0.03683
  1 Cu   -0.00675   -0.00123    0.04725
  2 Cu   -0.00096   -0.00396    0.03835
  3 Cu    0.00402   -0.00043    0.02763
  4 Cu    0.00267   -0.02766   -0.08395
  5 Cu    0.01209    0.01796    0.04843
  6 Cu    0.00200   -0.02968   -0.04633
  7 Cu   -0.00397   -0.01194   -0.06542
  8 Cu   -0.00070    0.00184    0.00395
  9 Cu    0.00336    0.00050   -0.00152
 10 Cu    0.00215    0.00207    0.00181
 11 Cu   -0.00130    0.00177   -0.00902
 12 Cu   -0.00806    0.02668   -0.02708
 13 Cu   -0.00740    0.00510   -0.00501
 14 Cu   -0.00285    0.00554   -0.00483
 15 Cu   -0.00411    0.00352   -0.00035
 16 Cu   -0.00111    0.00287    0.04778
 17 Cu    0.00962    0.00035    0.03860
 18 Cu    0.00563    0.00105    0.03569
 19 Cu   -0.00752   -0.00049    0.03962
 20 Cu   -0.00190   -0.05442   -0.02373
 21 Cu    0.01045    0.00348   -0.06352
 22 Cu   -0.01510    0.00499   -0.07275
 23 Cu    0.00179    0.00195   -0.00083
 24 Cu    0.00307    0.00387   -0.00134
 25 Cu    0.00263    0.00519   -0.00575
 26 Cu    0.00378    0.00114   -0.00049
 27 Cu    0.00495    0.00437   -0.00254
 28 Cu    0.00497    0.00366   -0.00139
 29 Cu   -0.00020    0.01035   -0.00288
 30 Cu   -0.00010    0.00029    0.04724
 31 Cu    0.00375   -0.00064    0.04486
 32 Cu    0.01818    0.00200   -0.07856
 33 Cu    0.01055   -0.02847   -0.08941
 34 Cu    0.00329    0.00155    0.00093
 35 Cu    0.00204    0.00037    0.00246
 36 Cu    0.00238    0.00581   -0.00392
 37 Cu   -0.00375    0.01065    0.01917
 38 Cu   -0.00257    0.00480    0.03968
 39 Cu   -0.00101    0.00491    0.05263
 40 Cu   -0.00008   -0.01004   -0.08678
 41 Cu    0.01793   -0.01883   -0.07748
 42 Cu    0.01624   -0.00223   -0.04708
 43 Cu    0.00205    0.00221   -0.00217
 44 Cu    0.00007    0.00175    0.00012
 45 Cu    0.00234    0.00592   -0.00254
 46 Cu    0.00223    0.00596   -0.00148
 47 Cu    0.00172    0.00527    0.00207
 48 H     0.02663    0.02399    0.04456
 49 H    -0.18436   -0.02421   -0.08089
 50 H     0.02286    0.01856    0.00828
 51 H    -0.00622    0.01434    0.00104
 52 H    -0.00566    0.01280    0.00124
 53 H     0.00591    0.00045    0.00970
 54 H    -0.00489   -0.00161    0.00364
 55 H     0.00167   -0.00455   -0.00677
 56 H     0.00746   -0.00710    0.00423
 57 H     0.00259    0.00351    0.00144
 58 H    -0.00199    0.00166    0.00314
 59 H     0.00227    0.00222    0.00336
 60 H     0.00306   -0.00251   -0.00332
 61 H     0.00267   -0.00534   -0.00034
 62 H     0.00078   -0.00601    0.00388
 63 H    -0.01544    0.01858    0.01450
 64 H     0.00154    0.00349    0.00058
 65 H     0.00166    0.00373    0.00084
 66 O     0.03314    0.00459    0.00638
 67 O    -0.00262    0.00214    0.00102
 68 O     0.00360    0.00202    0.00708
 69 O     0.00347    0.02618   -0.00265
 70 O    -0.00106    0.00201    0.00055
 71 O     0.00079   -0.00625   -0.00305
 72 O     0.00165    0.00638    0.00243
 73 O     0.00130    0.00018    0.00132

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161028    1.469819   14.202159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456423    3.681238   14.176550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.761993    1.471712   14.204541    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025918    3.684796   14.185493    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317505    4.415412   16.338025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047958    2.190360   16.354856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729905    4.423415   16.254909    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476920    2.182528   16.278821    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741506    5.918769   14.189719    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027065    8.137375   14.185843    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306400    5.894231   14.209503    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591894    8.142085   14.177680    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603271    6.633906   16.266970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314165    8.833428   16.286745    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028624    6.633074   16.299377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312160    1.456313   14.193425    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594521    3.686356   14.181497    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195433    4.426781   16.239640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629247    2.175814   16.331780    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169411    5.918761   14.179051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456835    8.137731   14.175410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748805    8.866321   16.262098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458053    6.648755   16.288820    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174204    8.856850   16.255379    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418387    1.889420   19.758770    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391723    2.946333   17.240870    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707950    2.591574   20.039282    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001171    4.672152   19.661727    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184312    4.537660   18.597420    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746478    3.987289   19.679579    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369407    4.911598   18.536765    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756726    1.522147   20.270245    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654424    3.099417   20.309636    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378917    6.180209   19.673666    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363801    7.078082   18.573687    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104687    6.831295   20.128136    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022653    9.006953   19.656065    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199907    8.952823   18.582316    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808753    8.470966   19.708875    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340331    9.381889   18.550597    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659634    5.904394   20.078917    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612685    7.628199   20.093904    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626175    2.740096   19.612921    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022185    4.621856   19.584327    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368000    0.394377   19.553433    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187463    2.332097   20.659300    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503837    7.027315   19.571306    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039202    8.911660   19.574000    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329208    4.861877   19.540145    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111322    6.774711   20.470638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:31:02  -5.56   +inf  -270.407219    2             
iter:   2  19:32:06  -5.59  -3.81  -270.407189    2             
iter:   3  19:33:09  -6.50  -3.89  -270.406584    2             
iter:   4  19:34:13  -6.39  -4.74  -270.406557    2             
iter:   5  19:35:16  -7.74  -4.92  -270.406565    2             

Converged after 5 iterations.

Dipole moment: (39.363959, -4.991940, 0.070804) |e|*Ang

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

Kinetic:       -608.815208
Potential:     +455.721842
External:        +0.000000
XC:            -128.008157
Entropy (-ST):   -0.517532
Local:          +10.953725
--------------------------
Free energy:   -270.665331
Extrapolated:  -270.406565

Fermi level: -2.26677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52779    0.23288
  0   296     -2.49097    0.22599
  0   297     -2.35331    0.17595
  0   298     -2.03345    0.02210

  1   295     -2.59986    0.24137
  1   296     -2.54584    0.23554
  1   297     -2.43765    0.21167
  1   298     -2.37425    0.18638



Forces in eV/Ang:
  0 Cu    0.00244   -0.00094    0.03712
  1 Cu   -0.00658   -0.00119    0.04748
  2 Cu   -0.00102   -0.00386    0.03851
  3 Cu    0.00377   -0.00039    0.02790
  4 Cu    0.00259   -0.02779   -0.08394
  5 Cu    0.01209    0.01805    0.04843
  6 Cu    0.00222   -0.02985   -0.04646
  7 Cu   -0.00394   -0.01192   -0.06537
  8 Cu   -0.00080    0.00208    0.00365
  9 Cu    0.00327    0.00044   -0.00170
 10 Cu    0.00211    0.00203    0.00163
 11 Cu   -0.00139    0.00186   -0.00902
 12 Cu   -0.00810    0.02669   -0.02697
 13 Cu   -0.00727    0.00535   -0.00509
 14 Cu   -0.00296    0.00593   -0.00489
 15 Cu   -0.00459    0.00376   -0.00066
 16 Cu   -0.00085    0.00276    0.04783
 17 Cu    0.00970    0.00022    0.03854
 18 Cu    0.00552    0.00103    0.03586
 19 Cu   -0.00745   -0.00050    0.03979
 20 Cu   -0.00201   -0.05430   -0.02381
 21 Cu    0.01042    0.00343   -0.06353
 22 Cu   -0.01503    0.00471   -0.07301
 23 Cu    0.00192    0.00211   -0.00072
 24 Cu    0.00278    0.00388   -0.00127
 25 Cu    0.00212    0.00526   -0.00558
 26 Cu    0.00348    0.00148   -0.00058
 27 Cu    0.00449    0.00437   -0.00232
 28 Cu    0.00464    0.00356   -0.00144
 29 Cu   -0.00038    0.01061   -0.00293
 30 Cu    0.00002    0.00039    0.04742
 31 Cu    0.00382   -0.00057    0.04503
 32 Cu    0.01825    0.00224   -0.07863
 33 Cu    0.01052   -0.02863   -0.08953
 34 Cu    0.00326    0.00156    0.00075
 35 Cu    0.00200    0.00019    0.00245
 36 Cu    0.00210    0.00574   -0.00390
 37 Cu   -0.00383    0.01114    0.01882
 38 Cu   -0.00273    0.00468    0.03973
 39 Cu   -0.00115    0.00487    0.05272
 40 Cu    0.00006   -0.00995   -0.08697
 41 Cu    0.01799   -0.01874   -0.07738
 42 Cu    0.01627   -0.00237   -0.04714
 43 Cu    0.00225    0.00207   -0.00219
 44 Cu    0.00049    0.00196   -0.00002
 45 Cu    0.00256    0.00582   -0.00272
 46 Cu    0.00248    0.00603   -0.00151
 47 Cu    0.00153    0.00550    0.00228
 48 H     0.02348    0.02937    0.04425
 49 H    -0.18427   -0.02454   -0.08084
 50 H     0.02006    0.01797    0.00976
 51 H    -0.00705    0.01250    0.00099
 52 H    -0.00616    0.01058    0.00212
 53 H     0.00536    0.00059    0.01002
 54 H    -0.00506   -0.00155    0.00466
 55 H     0.00069   -0.00725   -0.00764
 56 H     0.00972   -0.01038    0.00566
 57 H     0.00220    0.00283    0.00155
 58 H    -0.00239    0.00139    0.00410
 59 H     0.00213    0.00139    0.00301
 60 H     0.00349   -0.00359   -0.00326
 61 H     0.00265   -0.00638    0.00009
 62 H    -0.00070   -0.00827    0.00442
 63 H    -0.01570    0.01839    0.01747
 64 H     0.00212    0.00376    0.00097
 65 H     0.00102    0.00318    0.00028
 66 O     0.04092   -0.00129    0.00922
 67 O    -0.00354   -0.00661   -0.00013
 68 O     0.00572    0.00645    0.00199
 69 O     0.00227    0.03687   -0.00331
 70 O    -0.00283    0.00109   -0.00009
 71 O     0.00017   -0.01071   -0.00353
 72 O     0.00198    0.00680    0.00067
 73 O     0.00095   -0.00267    0.00047

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161081    1.469776   14.202201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456473    3.681204   14.176566    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762040    1.471668   14.204550    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025973    3.684757   14.185488    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317608    4.415428   16.337959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048055    2.190296   16.354820    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730007    4.423337   16.254877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477052    2.182444   16.278839    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741558    5.918731   14.189730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027123    8.137337   14.185850    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306459    5.894202   14.209502    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591944    8.142036   14.177700    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603368    6.633857   16.266985    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314243    8.833348   16.286773    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028708    6.633013   16.299397    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312215    1.456275   14.193458    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594574    3.686316   14.181508    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195532    4.426719   16.239653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629342    2.175740   16.331882    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169447    5.918726   14.179074    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456868    8.137676   14.175423    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748889    8.866229   16.262095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458144    6.648679   16.288823    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174300    8.856767   16.255365    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418679    1.889338   19.759424    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391933    2.946606   17.240817    ( 0.0000,  0.0000,  0.0000)
  50 H      6.708133    2.591308   20.039436    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001133    4.671474   19.661688    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184160    4.536741   18.597322    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746484    3.987177   19.679555    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369288    4.911599   18.536791    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756764    1.521751   20.270290    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654505    3.098977   20.309544    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378718    6.180185   19.673664    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363497    7.077999   18.573680    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104551    6.831158   20.128051    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022609    9.006585   19.655935    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199885    8.952386   18.582214    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808742    8.470635   19.708859    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340041    9.381973   18.550777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659681    5.904098   20.078798    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612400    7.627973   20.093639    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626340    2.739824   19.613036    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022100    4.620574   19.584273    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368008    0.394096   19.553563    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187473    2.331885   20.659396    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503548    7.027221   19.571302    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039148    8.911106   19.573889    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329081    4.861855   19.540166    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111113    6.774394   20.470418    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:19  -5.67   +inf  -270.407051    2             
iter:   2  19:39:22  -5.62  -3.82  -270.407079    2             
iter:   3  19:40:26  -6.57  -3.90  -270.406520    2             
iter:   4  19:41:29  -6.52  -4.76  -270.406510    2             
iter:   5  19:42:32  -7.78  -4.85  -270.406517    2             

Converged after 5 iterations.

Dipole moment: (39.347472, -4.930879, 0.070772) |e|*Ang

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

Kinetic:       -608.806628
Potential:     +455.712569
External:        +0.000000
XC:            -128.008783
Entropy (-ST):   -0.517530
Local:          +10.955090
--------------------------
Free energy:   -270.665282
Extrapolated:  -270.406517

Fermi level: -2.26680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52780    0.23288
  0   296     -2.49101    0.22599
  0   297     -2.35333    0.17594
  0   298     -2.03348    0.02210

  1   295     -2.59989    0.24137
  1   296     -2.54587    0.23554
  1   297     -2.43767    0.21167
  1   298     -2.37430    0.18639



Forces in eV/Ang:
  0 Cu    0.00248   -0.00088    0.03671
  1 Cu   -0.00684   -0.00125    0.04715
  2 Cu   -0.00092   -0.00384    0.03828
  3 Cu    0.00407   -0.00046    0.02754
  4 Cu    0.00272   -0.02771   -0.08382
  5 Cu    0.01206    0.01795    0.04857
  6 Cu    0.00208   -0.02980   -0.04613
  7 Cu   -0.00384   -0.01186   -0.06526
  8 Cu   -0.00090    0.00204    0.00378
  9 Cu    0.00324    0.00038   -0.00166
 10 Cu    0.00220    0.00222    0.00184
 11 Cu   -0.00138    0.00163   -0.00896
 12 Cu   -0.00836    0.02638   -0.02759
 13 Cu   -0.00696    0.00547   -0.00519
 14 Cu   -0.00299    0.00582   -0.00511
 15 Cu   -0.00444    0.00369   -0.00118
 16 Cu   -0.00118    0.00278    0.04777
 17 Cu    0.00962    0.00038    0.03864
 18 Cu    0.00562    0.00093    0.03561
 19 Cu   -0.00755   -0.00048    0.03955
 20 Cu   -0.00170   -0.05443   -0.02363
 21 Cu    0.01053    0.00335   -0.06346
 22 Cu   -0.01500    0.00491   -0.07253
 23 Cu    0.00171    0.00197   -0.00089
 24 Cu    0.00294    0.00404   -0.00133
 25 Cu    0.00248    0.00527   -0.00580
 26 Cu    0.00366    0.00143   -0.00066
 27 Cu    0.00483    0.00462   -0.00321
 28 Cu    0.00483    0.00408   -0.00202
 29 Cu   -0.00037    0.01057   -0.00338
 30 Cu   -0.00013    0.00039    0.04716
 31 Cu    0.00378   -0.00068    0.04478
 32 Cu    0.01828    0.00200   -0.07826
 33 Cu    0.01065   -0.02858   -0.08915
 34 Cu    0.00323    0.00167    0.00097
 35 Cu    0.00197    0.00026    0.00238
 36 Cu    0.00231    0.00589   -0.00468
 37 Cu   -0.00414    0.01091    0.01808
 38 Cu   -0.00249    0.00470    0.03970
 39 Cu   -0.00098    0.00493    0.05255
 40 Cu   -0.00008   -0.01010   -0.08659
 41 Cu    0.01793   -0.01885   -0.07739
 42 Cu    0.01625   -0.00234   -0.04688
 43 Cu    0.00205    0.00215   -0.00233
 44 Cu    0.00012    0.00200    0.00004
 45 Cu    0.00251    0.00642   -0.00335
 46 Cu    0.00208    0.00604   -0.00189
 47 Cu    0.00139    0.00556    0.00198
 48 H     0.02361    0.02923    0.04366
 49 H    -0.18470   -0.02532   -0.08076
 50 H     0.01949    0.01794    0.00984
 51 H    -0.00682    0.01166    0.00072
 52 H    -0.00642    0.00981    0.00275
 53 H     0.00510    0.00085    0.01028
 54 H    -0.00485   -0.00137    0.00471
 55 H     0.00358   -0.00195   -0.00512
 56 H     0.00670   -0.00552    0.00393
 57 H     0.00216    0.00213    0.00149
 58 H    -0.00236    0.00135    0.00408
 59 H     0.00198    0.00048    0.00282
 60 H     0.00301   -0.00389   -0.00313
 61 H     0.00282   -0.00656   -0.00029
 62 H    -0.00047   -0.00744    0.00423
 63 H    -0.01559    0.01855    0.01739
 64 H     0.00186    0.00262    0.00082
 65 H     0.00078    0.00198    0.00028
 66 O     0.04665   -0.00593    0.00776
 67 O    -0.00295   -0.00250   -0.00211
 68 O     0.00713    0.00796   -0.00094
 69 O     0.00297    0.03468   -0.00430
 70 O    -0.00183    0.00224   -0.00092
 71 O     0.00062   -0.00865   -0.00288
 72 O     0.00269    0.00759   -0.00034
 73 O     0.00051   -0.00164    0.00120

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161143    1.469725   14.202252    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456533    3.681162   14.176585    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762096    1.471617   14.204563    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026037    3.684706   14.185483    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317727    4.415445   16.337870    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048171    2.190226   16.354777    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730127    4.423243   16.254839    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477205    2.182344   16.278856    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741617    5.918685   14.189742    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027192    8.137294   14.185858    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306533    5.894169   14.209500    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592004    8.141978   14.177724    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603488    6.633803   16.266996    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314337    8.833258   16.286802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028806    6.632943   16.299417    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312278    1.456230   14.193501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594636    3.686270   14.181521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195649    4.426647   16.239663    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629451    2.175655   16.331996    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169487    5.918684   14.179101    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456903    8.137613   14.175440    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748988    8.866129   16.262087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458246    6.648589   16.288824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174411    8.856673   16.255350    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418978    1.889323   19.760179    ( 0.0000,  0.0000,  0.0000)
  49 H      6.392183    2.946933   17.240755    ( 0.0000,  0.0000,  0.0000)
  50 H      6.708302    2.590982   20.039643    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001071    4.670634   19.661637    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183970    4.535617   18.597221    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746483    3.987049   19.679536    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369150    4.911598   18.536838    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756801    1.521227   20.270329    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654649    3.098388   20.309468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378478    6.180140   19.673664    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363134    7.077898   18.573690    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104388    6.830974   20.127946    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022569    9.006138   19.655784    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199859    8.951855   18.582100    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808711    8.470215   19.708849    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339700    9.382066   18.551031    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659743    5.903741   20.078661    ( 0.0000,  0.0000,  0.0000)
  65 H      4.612049    7.627691   20.093316    ( 0.0000,  0.0000,  0.0000)
  66 O      7.626679    2.739402   19.613189    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022005    4.618994   19.584186    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368054    0.393827   19.553644    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187481    2.331802   20.659497    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503199    7.027108   19.571280    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039079    8.910420   19.573749    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328947    4.861837   19.540168    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110856    6.773994   20.470158    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:45:18  -5.44   +inf  -270.407122    2             
iter:   2  19:46:21  -5.61  -3.81  -270.407064    2             
iter:   3  19:47:25  -6.53  -3.88  -270.406492    2             
iter:   4  19:48:28  -6.15  -4.57  -270.406453    2             
iter:   5  19:49:31  -7.61  -4.75  -270.406450    2             

Converged after 5 iterations.

Dipole moment: (39.319809, -4.854885, 0.070793) |e|*Ang

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

Kinetic:       -608.785448
Potential:     +455.693543
External:        +0.000000
XC:            -128.012236
Entropy (-ST):   -0.517534
Local:          +10.956459
--------------------------
Free energy:   -270.665217
Extrapolated:  -270.406450

Fermi level: -2.26677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52775    0.23287
  0   296     -2.49097    0.22599
  0   297     -2.35329    0.17594
  0   298     -2.03343    0.02210

  1   295     -2.59988    0.24137
  1   296     -2.54584    0.23554
  1   297     -2.43764    0.21167
  1   298     -2.37430    0.18640



Forces in eV/Ang:
  0 Cu    0.00242   -0.00090    0.03676
  1 Cu   -0.00676   -0.00121    0.04714
  2 Cu   -0.00096   -0.00382    0.03828
  3 Cu    0.00389   -0.00041    0.02754
  4 Cu    0.00267   -0.02771   -0.08389
  5 Cu    0.01202    0.01790    0.04856
  6 Cu    0.00226   -0.02986   -0.04625
  7 Cu   -0.00375   -0.01194   -0.06524
  8 Cu   -0.00101    0.00214    0.00360
  9 Cu    0.00317    0.00053   -0.00166
 10 Cu    0.00222    0.00213    0.00178
 11 Cu   -0.00145    0.00189   -0.00883
 12 Cu   -0.00850    0.02655   -0.02747
 13 Cu   -0.00679    0.00578   -0.00501
 14 Cu   -0.00302    0.00636   -0.00499
 15 Cu   -0.00467    0.00399   -0.00129
 16 Cu   -0.00103    0.00278    0.04773
 17 Cu    0.00967    0.00029    0.03859
 18 Cu    0.00553    0.00098    0.03561
 19 Cu   -0.00752   -0.00051    0.03958
 20 Cu   -0.00170   -0.05444   -0.02365
 21 Cu    0.01056    0.00339   -0.06346
 22 Cu   -0.01491    0.00481   -0.07265
 23 Cu    0.00180    0.00216   -0.00062
 24 Cu    0.00272    0.00384   -0.00115
 25 Cu    0.00206    0.00541   -0.00557
 26 Cu    0.00345    0.00153   -0.00066
 27 Cu    0.00448    0.00459   -0.00305
 28 Cu    0.00453    0.00391   -0.00199
 29 Cu   -0.00057    0.01072   -0.00328
 30 Cu   -0.00003    0.00041    0.04717
 31 Cu    0.00386   -0.00062    0.04478
 32 Cu    0.01837    0.00204   -0.07830
 33 Cu    0.01067   -0.02864   -0.08927
 34 Cu    0.00319    0.00162    0.00092
 35 Cu    0.00193    0.00029    0.00238
 36 Cu    0.00216    0.00609   -0.00465
 37 Cu   -0.00432    0.01132    0.01779
 38 Cu   -0.00256    0.00467    0.03965
 39 Cu   -0.00105    0.00487    0.05254
 40 Cu   -0.00001   -0.01017   -0.08668
 41 Cu    0.01797   -0.01892   -0.07733
 42 Cu    0.01626   -0.00236   -0.04693
 43 Cu    0.00224    0.00212   -0.00226
 44 Cu    0.00043    0.00198    0.00001
 45 Cu    0.00274    0.00621   -0.00340
 46 Cu    0.00236    0.00605   -0.00178
 47 Cu    0.00124    0.00551    0.00217
 48 H     0.02910    0.02076    0.04524
 49 H    -0.18484   -0.02592   -0.08064
 50 H     0.02364    0.01840    0.00799
 51 H    -0.00570    0.00961    0.00021
 52 H    -0.00665    0.00748    0.00181
 53 H     0.00534    0.00114    0.01037
 54 H    -0.00473   -0.00112    0.00326
 55 H     0.01031    0.01019    0.00089
 56 H    -0.00211    0.00740   -0.00180
 57 H     0.00174    0.00158    0.00131
 58 H    -0.00287    0.00121    0.00285
 59 H     0.00154   -0.00069    0.00247
 60 H     0.00169   -0.00467   -0.00312
 61 H     0.00304   -0.00745   -0.00131
 62 H     0.00233   -0.00311    0.00321
 63 H    -0.01575    0.01919    0.01341
 64 H     0.00175    0.00123    0.00061
 65 H     0.00042    0.00036    0.00002
 66 O     0.04249   -0.00134    0.01015
 67 O    -0.00536   -0.00730   -0.00263
 68 O     0.00679    0.00482    0.00027
 69 O     0.00652    0.01413   -0.00523
 70 O    -0.00227    0.00198    0.00008
 71 O     0.00196   -0.01088   -0.00134
 72 O     0.00236    0.00812   -0.00009
 73 O     0.00038   -0.00178    0.00081

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161214    1.469665   14.202313    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456605    3.681109   14.176609    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762166    1.471558   14.204583    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026112    3.684643   14.185480    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317865    4.415469   16.337751    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048313    2.190150   16.354722    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730267    4.423134   16.254793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477386    2.182227   16.278870    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741687    5.918627   14.189758    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027274    8.137243   14.185869    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306622    5.894131   14.209496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592076    8.141909   14.177752    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603635    6.633744   16.267001    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314450    8.833156   16.286830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028922    6.632862   16.299436    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312352    1.456177   14.193558    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594709    3.686215   14.181536    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195790    4.426561   16.239670    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629577    2.175558   16.332122    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169533    5.918634   14.179134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456944    8.137539   14.175460    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749108    8.866017   16.262072    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458365    6.648483   16.288824    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174539    8.856563   16.255337    ( 0.0000,  0.0000,  0.0000)
  48 H      0.419340    1.889323   19.761075    ( 0.0000,  0.0000,  0.0000)
  49 H      6.392485    2.947334   17.240678    ( 0.0000,  0.0000,  0.0000)
  50 H      6.708495    2.590583   20.039903    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000988    4.669557   19.661564    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183730    4.534199   18.597106    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746476    3.986901   19.679527    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368989    4.911597   18.536902    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756906    1.520652   20.270417    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654794    3.097726   20.309363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378180    6.180059   19.673666    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362689    7.077770   18.573711    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104184    6.830714   20.127813    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022522    9.005581   19.655610    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199831    8.951189   18.581962    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808681    8.469714   19.708840    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339293    9.382171   18.551342    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659826    5.903291   20.078497    ( 0.0000,  0.0000,  0.0000)
  65 H      4.611606    7.627317   20.092914    ( 0.0000,  0.0000,  0.0000)
  66 O      7.627217    2.738823   19.613416    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021875    4.616964   19.584048    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368148    0.393543   19.553670    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187524    2.331694   20.659598    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502768    7.026966   19.571247    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039004    8.909537   19.573587    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328802    4.861829   19.540148    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110534    6.773486   20.469843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:20  -5.39   +inf  -270.407128    2             
iter:   2  19:54:24  -5.54  -3.78  -270.407059    2             
iter:   3  19:55:27  -6.49  -3.84  -270.406393    2             
iter:   4  19:56:31  -6.01  -4.52  -270.406353    2             
iter:   5  19:57:34  -7.60  -4.62  -270.406345    2             

Converged after 5 iterations.

Dipole moment: (39.279380, -4.756876, 0.071187) |e|*Ang

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

Kinetic:       -608.739028
Potential:     +455.653458
External:        +0.000000
XC:            -128.019508
Entropy (-ST):   -0.517531
Local:          +10.957498
--------------------------
Free energy:   -270.665110
Extrapolated:  -270.406345

Fermi level: -2.26634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52732    0.23287
  0   296     -2.49056    0.22599
  0   297     -2.35285    0.17593
  0   298     -2.03301    0.02210

  1   295     -2.59944    0.24137
  1   296     -2.54540    0.23554
  1   297     -2.43722    0.21167
  1   298     -2.37392    0.18642



Forces in eV/Ang:
  0 Cu    0.00241   -0.00076    0.03705
  1 Cu   -0.00689   -0.00127    0.04746
  2 Cu   -0.00091   -0.00366    0.03864
  3 Cu    0.00398   -0.00046    0.02787
  4 Cu    0.00271   -0.02777   -0.08358
  5 Cu    0.01195    0.01792    0.04893
  6 Cu    0.00230   -0.03000   -0.04580
  7 Cu   -0.00362   -0.01181   -0.06488
  8 Cu   -0.00114    0.00226    0.00312
  9 Cu    0.00308    0.00042   -0.00208
 10 Cu    0.00229    0.00229    0.00144
 11 Cu   -0.00149    0.00174   -0.00915
 12 Cu   -0.00873    0.02622   -0.02825
 13 Cu   -0.00641    0.00604   -0.00560
 14 Cu   -0.00308    0.00663   -0.00600
 15 Cu   -0.00461    0.00410   -0.00269
 16 Cu   -0.00120    0.00267    0.04813
 17 Cu    0.00964    0.00040    0.03913
 18 Cu    0.00554    0.00082    0.03593
 19 Cu   -0.00758   -0.00049    0.03990
 20 Cu   -0.00145   -0.05445   -0.02333
 21 Cu    0.01065    0.00323   -0.06320
 22 Cu   -0.01483    0.00477   -0.07215
 23 Cu    0.00171    0.00219   -0.00100
 24 Cu    0.00267    0.00402   -0.00153
 25 Cu    0.00202    0.00543   -0.00596
 26 Cu    0.00345    0.00174   -0.00121
 27 Cu    0.00446    0.00472   -0.00424
 28 Cu    0.00440    0.00427   -0.00308
 29 Cu   -0.00069    0.01083   -0.00422
 30 Cu   -0.00006    0.00054    0.04751
 31 Cu    0.00390   -0.00071    0.04509
 32 Cu    0.01846    0.00204   -0.07778
 33 Cu    0.01076   -0.02876   -0.08881
 34 Cu    0.00313    0.00175    0.00059
 35 Cu    0.00190    0.00018    0.00190
 36 Cu    0.00219    0.00624   -0.00603
 37 Cu   -0.00479    0.01147    0.01633
 38 Cu   -0.00242    0.00453    0.04013
 39 Cu   -0.00097    0.00491    0.05286
 40 Cu   -0.00005   -0.01018   -0.08624
 41 Cu    0.01794   -0.01892   -0.07708
 42 Cu    0.01625   -0.00249   -0.04652
 43 Cu    0.00223    0.00211   -0.00279
 44 Cu    0.00038    0.00213   -0.00036
 45 Cu    0.00287    0.00663   -0.00455
 46 Cu    0.00224    0.00613   -0.00272
 47 Cu    0.00108    0.00556    0.00090
 48 H     0.03872    0.00529    0.04794
 49 H    -0.18522   -0.02683   -0.08055
 50 H     0.03155    0.01929    0.00421
 51 H    -0.00425    0.00746   -0.00054
 52 H    -0.00671    0.00492   -0.00099
 53 H     0.00615    0.00174    0.01028
 54 H    -0.00445   -0.00074    0.00027
 55 H     0.01770    0.02223    0.00727
 56 H    -0.01190    0.02115   -0.00840
 57 H     0.00121    0.00139    0.00096
 58 H    -0.00339    0.00113    0.00059
 59 H     0.00096   -0.00195    0.00214
 60 H     0.00019   -0.00538   -0.00314
 61 H     0.00337   -0.00826   -0.00234
 62 H     0.00705    0.00406    0.00162
 63 H    -0.01593    0.02009    0.00535
 64 H     0.00134   -0.00077    0.00021
 65 H     0.00000   -0.00141   -0.00023
 66 O     0.02664    0.01268    0.01216
 67 O    -0.00821   -0.00853   -0.00052
 68 O     0.00381   -0.00393    0.00842
 69 O     0.01252   -0.02031   -0.00580
 70 O    -0.00139    0.00176    0.00293
 71 O     0.00388   -0.01138    0.00112
 72 O     0.00133    0.00829    0.00275
 73 O     0.00033   -0.00096    0.00103

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|       H    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161294    1.469595   14.202382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456688    3.681045   14.176632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762251    1.471490   14.204606    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026199    3.684565   14.185472    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318020    4.415499   16.337587    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048486    2.190070   16.354649    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730429    4.423010   16.254726    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477595    2.182090   16.278866    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741767    5.918559   14.189772    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027370    8.137186   14.185879    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306726    5.894090   14.209486    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592162    8.141830   14.177777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603809    6.633681   16.266987    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314582    8.833044   16.286846    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029054    6.632772   16.299444    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312437    1.456117   14.193627    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594794    3.686149   14.181548    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195955    4.426465   16.239658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629715    2.175454   16.332247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169587    5.918575   14.179166    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456991    8.137455   14.175480    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749252    8.865897   16.262035    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458500    6.648359   16.288811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174684    8.856436   16.255311    ( 0.0000,  0.0000,  0.0000)
  48 H      0.419875    1.889178   19.762145    ( 0.0000,  0.0000,  0.0000)
  49 H      6.392840    2.947815   17.240585    ( 0.0000,  0.0000,  0.0000)
  50 H      6.708801    2.590116   20.040179    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000897    4.668198   19.661460    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183434    4.532439   18.596947    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746473    3.986737   19.679529    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368807    4.911597   18.536952    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757169    1.520152   20.270630    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654838    3.097132   20.309160    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377817    6.179937   19.673665    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362150    7.077614   18.573721    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103930    6.830359   20.127645    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022456    9.004903   19.655411    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199806    8.950370   18.581785    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808705    8.469204   19.708815    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338818    9.382297   18.551631    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659927    5.902718   20.078302    ( 0.0000,  0.0000,  0.0000)
  65 H      4.611062    7.626826   20.092424    ( 0.0000,  0.0000,  0.0000)
  66 O      7.627811    2.738223   19.613744    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021677    4.614432   19.583877    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368268    0.393153   19.553721    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187674    2.331196   20.659692    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502260    7.026791   19.571232    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038946    8.908439   19.573427    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328637    4.861834   19.540134    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110141    6.772867   20.469471    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:00:37  -5.22   +inf  -270.407121    3             
iter:   2  20:01:41  -5.54  -3.78  -270.406970    2             
iter:   3  20:02:44  -6.45  -3.83  -270.406301    2             
iter:   4  20:03:47  -5.96  -4.43  -270.406225    2             
iter:   5  20:04:51  -7.23  -4.65  -270.406214    2             
iter:   6  20:05:54  -7.31  -4.80  -270.406188    2             
iter:   7  20:06:57  -7.57  -4.97  -270.406197    2             

Converged after 7 iterations.

Dipole moment: (39.233842, -4.636293, 0.071782) |e|*Ang

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

Kinetic:       -608.759606
Potential:     +455.672808
External:        +0.000000
XC:            -128.018139
Entropy (-ST):   -0.517553
Local:          +10.957516
--------------------------
Free energy:   -270.664973
Extrapolated:  -270.406197

Fermi level: -2.26603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52701    0.23287
  0   296     -2.49020    0.22598
  0   297     -2.35251    0.17591
  0   298     -2.03262    0.02208

  1   295     -2.59916    0.24137
  1   296     -2.54503    0.23553
  1   297     -2.43685    0.21165
  1   298     -2.37363    0.18643



Forces in eV/Ang:
  0 Cu    0.00231   -0.00121    0.03817
  1 Cu   -0.00597   -0.00105    0.04830
  2 Cu   -0.00126   -0.00391    0.03927
  3 Cu    0.00296   -0.00021    0.02892
  4 Cu    0.00230   -0.02813   -0.08437
  5 Cu    0.01203    0.01795    0.04859
  6 Cu    0.00319   -0.03061   -0.04711
  7 Cu   -0.00362   -0.01224   -0.06538
  8 Cu   -0.00148    0.00302    0.00161
  9 Cu    0.00236    0.00015   -0.00364
 10 Cu    0.00184    0.00121   -0.00108
 11 Cu   -0.00126    0.00248   -0.01083
 12 Cu   -0.00844    0.02717   -0.02663
 13 Cu   -0.00398    0.00608   -0.00358
 14 Cu   -0.00303    0.00839   -0.00493
 15 Cu   -0.00656    0.00433   -0.00232
 16 Cu   -0.00002    0.00283    0.04791
 17 Cu    0.00984   -0.00025    0.03834
 18 Cu    0.00528    0.00142    0.03647
 19 Cu   -0.00721   -0.00062    0.04047
 20 Cu   -0.00240   -0.05395   -0.02452
 21 Cu    0.01031    0.00361   -0.06412
 22 Cu   -0.01455    0.00397   -0.07447
 23 Cu    0.00252    0.00293   -0.00192
 24 Cu    0.00197    0.00338   -0.00295
 25 Cu    0.00028    0.00545   -0.00652
 26 Cu    0.00256    0.00313   -0.00273
 27 Cu    0.00337    0.00392   -0.00176
 28 Cu    0.00431    0.00410   -0.00180
 29 Cu   -0.00100    0.01027   -0.00293
 30 Cu    0.00038    0.00029    0.04818
 31 Cu    0.00402   -0.00026    0.04572
 32 Cu    0.01858    0.00286   -0.07856
 33 Cu    0.01051   -0.02929   -0.08971
 34 Cu    0.00445    0.00121   -0.00117
 35 Cu    0.00285   -0.00127    0.00109
 36 Cu    0.00201    0.00523   -0.00469
 37 Cu   -0.00383    0.01126    0.01692
 38 Cu   -0.00331    0.00471    0.03991
 39 Cu   -0.00156    0.00466    0.05315
 40 Cu    0.00071   -0.00984   -0.08806
 41 Cu    0.01828   -0.01869   -0.07732
 42 Cu    0.01645   -0.00260   -0.04753
 43 Cu    0.00375    0.00107   -0.00408
 44 Cu    0.00250    0.00231   -0.00232
 45 Cu    0.00377    0.00514   -0.00424
 46 Cu    0.00439    0.00517   -0.00113
 47 Cu    0.00092    0.00649    0.00149
 48 H     0.04354   -0.00572    0.04631
 49 H    -0.18537   -0.02802   -0.07983
 50 H     0.03601    0.02144    0.00022
 51 H    -0.00367    0.01059   -0.00086
 52 H    -0.00581    0.00916   -0.00370
 53 H     0.00697    0.00379    0.01017
 54 H    -0.00367   -0.00035   -0.00233
 55 H     0.01773    0.02057    0.00662
 56 H    -0.01099    0.02048   -0.00735
 57 H     0.00170    0.00196    0.00058
 58 H    -0.00185    0.00154   -0.00077
 59 H     0.00095   -0.00217    0.00252
 60 H     0.00048   -0.00396   -0.00262
 61 H     0.00392   -0.00612   -0.00152
 62 H     0.00953    0.00961    0.00133
 63 H    -0.01477    0.01990   -0.00190
 64 H    -0.00055   -0.00390   -0.00060
 65 H     0.00066   -0.00238    0.00095
 66 O     0.00121    0.02913    0.00290
 67 O    -0.00163    0.03107    0.00526
 68 O    -0.00260   -0.01563    0.02589
 69 O     0.01478   -0.03013   -0.00486
 70 O     0.00866    0.00489    0.00411
 71 O     0.00390    0.00749    0.00094
 72 O     0.00057    0.00578    0.00846
 73 O     0.00191    0.01354    0.00631

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161379    1.469523   14.202439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456774    3.680964   14.176637    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762346    1.471399   14.204601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026302    3.684478   14.185443    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318198    4.415538   16.337398    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.048724    2.189987   16.354577    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730616    4.422890   16.254651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477813    2.181934   16.278845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741867    5.918486   14.189775    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027472    8.137112   14.185871    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306827    5.894042   14.209463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592251    8.141757   14.177782    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604002    6.633604   16.266982    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314732    8.832917   16.286862    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029200    6.632661   16.299455    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312550    1.456040   14.193688    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594902    3.686053   14.181547    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196144    4.426341   16.239643    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.629879    2.175335   16.332371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169666    5.918492   14.179184    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457069    8.137361   14.175476    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749432    8.865749   16.261978    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458677    6.648202   16.288803    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174844    8.856300   16.255277    ( 0.0000,  0.0000,  0.0000)
  48 H      0.420651    1.888736   19.763360    ( 0.0000,  0.0000,  0.0000)
  49 H      6.393323    2.948394   17.240508    ( 0.0000,  0.0000,  0.0000)
  50 H      6.709282    2.589594   20.040425    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000806    4.666553   19.661314    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183092    4.530343   18.596706    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746484    3.986578   19.679543    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368619    4.911600   18.536958    ( 0.0000,  0.0000,  0.0000)
  55 H      4.757616    1.519714   20.270976    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654786    3.096605   20.308863    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377389    6.179773   19.673657    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361529    7.077429   18.573705    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103621    6.829893   20.127447    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022377    9.004113   19.655195    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199790    8.949411   18.581575    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808821    8.468751   19.708771    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338294    9.382431   18.551803    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660026    5.901972   20.078062    ( 0.0000,  0.0000,  0.0000)
  65 H      4.610414    7.626194   20.091851    ( 0.0000,  0.0000,  0.0000)
  66 O      7.628168    2.737790   19.614072    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021483    4.611800   19.583737    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368343    0.392506   19.554000    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187977    2.330140   20.659791    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501787    7.026613   19.571251    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038909    8.907332   19.573271    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328444    4.861819   19.540196    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109688    6.772298   20.469098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:38  -5.58   +inf  -270.406145    2             
iter:   2  20:09:42  -6.99  -4.39  -270.406117    2             
iter:   3  20:10:45  -6.21  -4.43  -270.406139    2             
iter:   4  20:11:48  -6.92  -4.36  -270.406085    2             
iter:   5  20:12:52  -6.91  -4.60  -270.406070    2             
iter:   6  20:13:55  -6.81  -4.78  -270.406080    2             
iter:   7  20:14:59  -8.00  -5.03  -270.406073    2             

Converged after 7 iterations.

Dipole moment: (39.199778, -4.515926, 0.071507) |e|*Ang

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

Kinetic:       -608.821304
Potential:     +455.724111
External:        +0.000000
XC:            -128.007197
Entropy (-ST):   -0.517546
Local:          +10.957089
--------------------------
Free energy:   -270.664846
Extrapolated:  -270.406073

Fermi level: -2.26656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52747    0.23286
  0   296     -2.49073    0.22598
  0   297     -2.35299    0.17589
  0   298     -2.03315    0.02208

  1   295     -2.59974    0.24138
  1   296     -2.54556    0.23553
  1   297     -2.43732    0.21163
  1   298     -2.37419    0.18644



Forces in eV/Ang:
  0 Cu    0.00231   -0.00094    0.03674
  1 Cu   -0.00624   -0.00114    0.04698
  2 Cu   -0.00114   -0.00376    0.03795
  3 Cu    0.00328   -0.00037    0.02746
  4 Cu    0.00251   -0.02819   -0.08460
  5 Cu    0.01207    0.01797    0.04840
  6 Cu    0.00297   -0.03071   -0.04722
  7 Cu   -0.00350   -0.01196   -0.06556
  8 Cu   -0.00122    0.00281    0.00205
  9 Cu    0.00260   -0.00002   -0.00333
 10 Cu    0.00192    0.00145   -0.00047
 11 Cu   -0.00139    0.00220   -0.01065
 12 Cu   -0.00854    0.02697   -0.02601
 13 Cu   -0.00415    0.00627   -0.00231
 14 Cu   -0.00307    0.00771   -0.00368
 15 Cu   -0.00650    0.00402   -0.00047
 16 Cu   -0.00032    0.00266    0.04684
 17 Cu    0.00982   -0.00007    0.03739
 18 Cu    0.00537    0.00109    0.03518
 19 Cu   -0.00727   -0.00054    0.03916
 20 Cu   -0.00194   -0.05404   -0.02470
 21 Cu    0.01045    0.00331   -0.06439
 22 Cu   -0.01445    0.00412   -0.07430
 23 Cu    0.00222    0.00265   -0.00188
 24 Cu    0.00216    0.00376   -0.00256
 25 Cu    0.00084    0.00542   -0.00643
 26 Cu    0.00285    0.00295   -0.00240
 27 Cu    0.00375    0.00422   -0.00127
 28 Cu    0.00464    0.00467   -0.00107
 29 Cu   -0.00079    0.01047   -0.00230
 30 Cu    0.00025    0.00048    0.04687
 31 Cu    0.00395   -0.00040    0.04444
 32 Cu    0.01863    0.00268   -0.07863
 33 Cu    0.01077   -0.02935   -0.08985
 34 Cu    0.00416    0.00124   -0.00078
 35 Cu    0.00276   -0.00100    0.00122
 36 Cu    0.00221    0.00520   -0.00355
 37 Cu   -0.00338    0.01073    0.01828
 38 Cu   -0.00311    0.00458    0.03887
 39 Cu   -0.00147    0.00480    0.05195
 40 Cu    0.00057   -0.00999   -0.08796
 41 Cu    0.01820   -0.01871   -0.07761
 42 Cu    0.01643   -0.00272   -0.04758
 43 Cu    0.00351    0.00126   -0.00387
 44 Cu    0.00205    0.00248   -0.00172
 45 Cu    0.00335    0.00597   -0.00318
 46 Cu    0.00376    0.00558   -0.00029
 47 Cu    0.00107    0.00706    0.00344
 48 H     0.03592    0.00598    0.04264
 49 H    -0.18601   -0.02944   -0.07916
 50 H     0.03200    0.02085    0.00162
 51 H    -0.00465    0.01079   -0.00047
 52 H    -0.00572    0.00921   -0.00236
 53 H     0.00681    0.00420    0.01054
 54 H    -0.00346   -0.00034    0.00011
 55 H     0.00763    0.00007   -0.00288
 56 H     0.00410   -0.00049    0.00278
 57 H     0.00179    0.00199    0.00041
 58 H    -0.00087    0.00144    0.00119
 59 H     0.00052   -0.00182    0.00285
 60 H     0.00236   -0.00406   -0.00246
 61 H     0.00374   -0.00575    0.00092
 62 H     0.00455    0.00353    0.00308
 63 H    -0.01384    0.01923    0.00497
 64 H     0.00011   -0.00169    0.00141
 65 H    -0.00021   -0.00072    0.00027
 66 O     0.01499    0.01575    0.00031
 67 O     0.00176    0.03936    0.00402
 68 O     0.00177   -0.00397    0.01482
 69 O     0.00898    0.01801   -0.00441
 70 O     0.00987    0.00469    0.00131
 71 O     0.00105    0.01198   -0.00250
 72 O     0.00196    0.00527    0.00540
 73 O     0.00234    0.00887    0.00670

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161474    1.469446   14.202485    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456867    3.680858   14.176622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762455    1.471282   14.204567    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026423    3.684374   14.185388    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318407    4.415587   16.337185    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049041    2.189902   16.354525    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730832    4.422763   16.254582    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478043    2.181747   16.278829    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741990    5.918402   14.189763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027584    8.137023   14.185842    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306931    5.893985   14.209425    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592348    8.141687   14.177764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604221    6.633514   16.266994    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314909    8.832782   16.286889    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029367    6.632525   16.299477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312693    1.455944   14.193745    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595040    3.685923   14.181526    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196366    4.426180   16.239642    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630082    2.175190   16.332511    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169773    5.918381   14.179185    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457180    8.137257   14.175448    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749652    8.865575   16.261912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458898    6.648007   16.288813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175024    8.856162   16.255263    ( 0.0000,  0.0000,  0.0000)
  48 H      0.421630    1.888079   19.764678    ( 0.0000,  0.0000,  0.0000)
  49 H      6.394006    2.949101   17.240477    ( 0.0000,  0.0000,  0.0000)
  50 H      6.709940    2.588990   20.040646    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000703    4.664531   19.661119    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182694    4.527810   18.596376    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746518    3.986430   19.679578    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368431    4.911605   18.536945    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758158    1.519034   20.271352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.654849    3.095835   20.308614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376881    6.179555   19.673638    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360820    7.077208   18.573686    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103235    6.829284   20.127213    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022317    9.003188   19.654966    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199785    8.948279   18.581364    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808987    8.468282   19.708730    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337737    9.382549   18.551921    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660132    5.901030   20.077798    ( 0.0000,  0.0000,  0.0000)
  65 H      4.609618    7.625402   20.091160    ( 0.0000,  0.0000,  0.0000)
  66 O      7.628427    2.737379   19.614350    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021353    4.609169   19.583619    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368435    0.391700   19.554406    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188403    2.329105   20.659908    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501385    7.026428   19.571276    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038859    8.906294   19.573066    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328242    4.861770   19.540313    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109164    6.771723   20.468730    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:44  -5.45   +inf  -270.405952    3             
iter:   2  20:18:47  -6.75  -4.21  -270.405904    2             
iter:   3  20:19:51  -6.87  -4.35  -270.405858    2             
iter:   4  20:20:54  -6.92  -4.37  -270.405893    2             
iter:   5  20:21:58  -7.04  -4.40  -270.405876    2             
iter:   6  20:23:01  -7.43  -4.78  -270.405862    2             

Converged after 6 iterations.

Dipole moment: (39.167936, -4.399674, 0.070542) |e|*Ang

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

Kinetic:       -608.845346
Potential:     +455.738991
External:        +0.000000
XC:            -127.997243
Entropy (-ST):   -0.517536
Local:          +10.956503
--------------------------
Free energy:   -270.664630
Extrapolated:  -270.405862

Fermi level: -2.26708

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52794    0.23285
  0   296     -2.49123    0.22598
  0   297     -2.35346    0.17586
  0   298     -2.03369    0.02209

  1   295     -2.60028    0.24138
  1   296     -2.54606    0.23553
  1   297     -2.43786    0.21164
  1   298     -2.37478    0.18648



Forces in eV/Ang:
  0 Cu    0.00232   -0.00129    0.03762
  1 Cu   -0.00609   -0.00102    0.04783
  2 Cu   -0.00118   -0.00401    0.03884
  3 Cu    0.00315   -0.00027    0.02824
  4 Cu    0.00257   -0.02802   -0.08459
  5 Cu    0.01193    0.01767    0.04859
  6 Cu    0.00322   -0.03073   -0.04711
  7 Cu   -0.00317   -0.01218   -0.06539
  8 Cu   -0.00137    0.00252    0.00157
  9 Cu    0.00263    0.00053   -0.00342
 10 Cu    0.00198    0.00170   -0.00067
 11 Cu   -0.00157    0.00246   -0.01066
 12 Cu   -0.00974    0.02715   -0.02455
 13 Cu   -0.00407    0.00725   -0.00055
 14 Cu   -0.00303    0.00844    0.00014
 15 Cu   -0.00700    0.00437    0.00214
 16 Cu   -0.00024    0.00294    0.04768
 17 Cu    0.00978   -0.00021    0.03826
 18 Cu    0.00540    0.00144    0.03587
 19 Cu   -0.00726   -0.00064    0.03997
 20 Cu   -0.00174   -0.05424   -0.02472
 21 Cu    0.01059    0.00349   -0.06454
 22 Cu   -0.01431    0.00426   -0.07421
 23 Cu    0.00188    0.00267   -0.00204
 24 Cu    0.00228    0.00364   -0.00312
 25 Cu    0.00106    0.00567   -0.00687
 26 Cu    0.00312    0.00263   -0.00276
 27 Cu    0.00422    0.00423   -0.00101
 28 Cu    0.00537    0.00569   -0.00063
 29 Cu   -0.00146    0.00920   -0.00098
 30 Cu    0.00028    0.00023    0.04771
 31 Cu    0.00394   -0.00028    0.04533
 32 Cu    0.01869    0.00249   -0.07841
 33 Cu    0.01072   -0.02929   -0.08980
 34 Cu    0.00405    0.00129   -0.00122
 35 Cu    0.00258   -0.00050    0.00050
 36 Cu    0.00299    0.00584   -0.00136
 37 Cu   -0.00310    0.01006    0.02047
 38 Cu   -0.00321    0.00483    0.03975
 39 Cu   -0.00145    0.00470    0.05278
 40 Cu    0.00059   -0.01032   -0.08765
 41 Cu    0.01822   -0.01904   -0.07755
 42 Cu    0.01640   -0.00250   -0.04750
 43 Cu    0.00339    0.00168   -0.00406
 44 Cu    0.00148    0.00215   -0.00197
 45 Cu    0.00251    0.00672   -0.00316
 46 Cu    0.00347    0.00490    0.00120
 47 Cu    0.00091    0.00788    0.00588
 48 H     0.02141    0.02992    0.03779
 49 H    -0.18662   -0.03091   -0.07860
 50 H     0.02257    0.01905    0.00585
 51 H    -0.00271    0.01044    0.00021
 52 H    -0.00630    0.00804    0.00469
 53 H     0.00588    0.00362    0.01094
 54 H    -0.00332   -0.00041    0.00543
 55 H     0.00190   -0.01336   -0.00836
 56 H     0.01513   -0.01604    0.01000
 57 H     0.00265    0.00105    0.00035
 58 H    -0.00010    0.00100    0.00408
 59 H    -0.00046   -0.00074    0.00341
 60 H     0.00224   -0.00424   -0.00244
 61 H     0.00368   -0.00587    0.00083
 62 H    -0.00357   -0.00792    0.00583
 63 H    -0.01333    0.01810    0.01878
 64 H     0.00052    0.00164    0.00379
 65 H    -0.00097    0.00117   -0.00075
 66 O     0.04489   -0.01004   -0.00259
 67 O     0.00319    0.04301   -0.00250
 68 O     0.00889    0.01501   -0.00627
 69 O     0.00400    0.04537   -0.00357
 70 O     0.00778    0.00410   -0.00234
 71 O    -0.00060    0.01372   -0.00321
 72 O     0.00473    0.00695   -0.00183
 73 O     0.00181   -0.00263    0.00481

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161577    1.469357   14.202512    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456967    3.680735   14.176583    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762578    1.471140   14.204497    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026561    3.684257   14.185305    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318625    4.415651   16.336969    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049441    2.189832   16.354519    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731079    4.422642   16.254583    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478275    2.181534   16.278862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742129    5.918307   14.189729    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027706    8.136914   14.185781    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307041    5.893924   14.209361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592456    8.141617   14.177715    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604477    6.633412   16.267029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315126    8.832655   16.286934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029542    6.632344   16.299531    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312865    1.455827   14.193788    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595204    3.685765   14.181472    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196633    4.425991   16.239693    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630327    2.175008   16.332705    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169908    5.918245   14.179165    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457317    8.137137   14.175390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749896    8.865388   16.261834    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459160    6.647761   16.288866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175222    8.856039   16.255309    ( 0.0000,  0.0000,  0.0000)
  48 H      0.422589    1.887590   19.765994    ( 0.0000,  0.0000,  0.0000)
  49 H      6.394905    2.949942   17.240505    ( 0.0000,  0.0000,  0.0000)
  50 H      6.710643    2.588278   20.040908    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000622    4.662106   19.660883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182232    4.524805   18.596072    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746567    3.986282   19.679647    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368255    4.911607   18.537004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.758712    1.517866   20.271668    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655236    3.094543   20.308550    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376310    6.179262   19.673608    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360041    7.076941   18.573717    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102754    6.828545   20.126956    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022280    9.002132   19.654732    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199791    8.946971   18.581153    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809077    8.467609   19.708742    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337172    9.382619   18.552206    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660253    5.899943   20.077551    ( 0.0000,  0.0000,  0.0000)
  65 H      4.608659    7.624478   20.090329    ( 0.0000,  0.0000,  0.0000)
  66 O      7.629085    2.736569   19.614523    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021316    4.606606   19.583419    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368669    0.391048   19.554588    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188891    2.328568   20.660059    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501030    7.026225   19.571248    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038777    8.905376   19.572801    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328083    4.861712   19.540369    ( 0.0000,  0.0000,  0.0000)
  73 O      5.108558    6.770951   20.468339    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:11  -5.38   +inf  -270.405685    2             
iter:   2  20:28:14  -6.34  -4.06  -270.405742    2             
iter:   3  20:29:18  -7.07  -4.16  -270.405630    2             
iter:   4  20:30:21  -6.07  -4.33  -270.405693    2             
iter:   5  20:31:24  -7.38  -4.52  -270.405644    2             
iter:   6  20:32:28  -6.75  -4.61  -270.405603    2             
iter:   7  20:33:31  -7.94  -4.91  -270.405601    2             

Converged after 7 iterations.

Dipole moment: (39.109653, -4.285343, 0.071081) |e|*Ang

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

Kinetic:       -608.802754
Potential:     +455.694985
External:        +0.000000
XC:            -127.998605
Entropy (-ST):   -0.517559
Local:          +10.959552
--------------------------
Free energy:   -270.664380
Extrapolated:  -270.405601

Fermi level: -2.26670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52759    0.23286
  0   296     -2.49089    0.22599
  0   297     -2.35310    0.17588
  0   298     -2.03318    0.02206

  1   295     -2.59990    0.24138
  1   296     -2.54569    0.23553
  1   297     -2.43746    0.21163
  1   298     -2.37443    0.18650



Forces in eV/Ang:
  0 Cu    0.00233   -0.00137    0.03770
  1 Cu   -0.00612   -0.00105    0.04787
  2 Cu   -0.00111   -0.00408    0.03890
  3 Cu    0.00314   -0.00028    0.02841
  4 Cu    0.00263   -0.02812   -0.08505
  5 Cu    0.01206    0.01754    0.04826
  6 Cu    0.00329   -0.03093   -0.04760
  7 Cu   -0.00309   -0.01227   -0.06587
  8 Cu   -0.00093    0.00246    0.00190
  9 Cu    0.00282    0.00033   -0.00304
 10 Cu    0.00191    0.00207   -0.00020
 11 Cu   -0.00167    0.00254   -0.01028
 12 Cu   -0.00894    0.02673   -0.02670
 13 Cu   -0.00380    0.00786   -0.00177
 14 Cu   -0.00349    0.00742   -0.00368
 15 Cu   -0.00629    0.00488   -0.00147
 16 Cu   -0.00023    0.00303    0.04760
 17 Cu    0.00978   -0.00024    0.03814
 18 Cu    0.00537    0.00157    0.03600
 19 Cu   -0.00732   -0.00062    0.04009
 20 Cu   -0.00185   -0.05435   -0.02534
 21 Cu    0.01060    0.00354   -0.06509
 22 Cu   -0.01426    0.00419   -0.07474
 23 Cu    0.00195    0.00266   -0.00196
 24 Cu    0.00231    0.00350   -0.00287
 25 Cu    0.00121    0.00564   -0.00642
 26 Cu    0.00336    0.00232   -0.00221
 27 Cu    0.00391    0.00438   -0.00337
 28 Cu    0.00507    0.00480   -0.00215
 29 Cu   -0.00074    0.01059   -0.00338
 30 Cu    0.00020    0.00012    0.04774
 31 Cu    0.00396   -0.00031    0.04538
 32 Cu    0.01880    0.00251   -0.07876
 33 Cu    0.01092   -0.02949   -0.09035
 34 Cu    0.00375    0.00149   -0.00115
 35 Cu    0.00246   -0.00014    0.00122
 36 Cu    0.00248    0.00581   -0.00476
 37 Cu   -0.00326    0.01102    0.01686
 38 Cu   -0.00319    0.00489    0.03968
 39 Cu   -0.00139    0.00472    0.05272
 40 Cu    0.00082   -0.01043   -0.08824
 41 Cu    0.01841   -0.01915   -0.07822
 42 Cu    0.01664   -0.00254   -0.04798
 43 Cu    0.00322    0.00188   -0.00351
 44 Cu    0.00130    0.00227   -0.00130
 45 Cu    0.00268    0.00664   -0.00513
 46 Cu    0.00306    0.00600   -0.00139
 47 Cu    0.00118    0.00695    0.00232
 48 H     0.01962    0.03127    0.03604
 49 H    -0.18768   -0.03255   -0.07898
 50 H     0.02140    0.01922    0.00546
 51 H    -0.00008    0.01319    0.00136
 52 H    -0.00497    0.00939    0.00682
 53 H     0.00549    0.00364    0.01058
 54 H    -0.00314   -0.00018    0.00514
 55 H     0.01005    0.00030   -0.00159
 56 H     0.00514   -0.00128    0.00365
 57 H     0.00447    0.00062   -0.00005
 58 H     0.00109    0.00118    0.00349
 59 H    -0.00192    0.00193    0.00460
 60 H    -0.00036   -0.00291   -0.00272
 61 H     0.00397   -0.00463   -0.00167
 62 H    -0.00251   -0.00558    0.00569
 63 H    -0.01246    0.01734    0.01842
 64 H    -0.00041    0.00443    0.00484
 65 H     0.00151    0.00146    0.00037
 66 O     0.04277   -0.00826   -0.00087
 67 O    -0.00288    0.04321   -0.00674
 68 O     0.00621    0.00962   -0.00073
 69 O     0.00757    0.00490   -0.00468
 70 O     0.00622    0.00546    0.00012
 71 O     0.00527    0.01321    0.00328
 72 O     0.00476    0.00552    0.00006
 73 O     0.00215   -0.00239    0.00275

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  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161695    1.469255   14.202521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457075    3.680587   14.176523    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762713    1.470977   14.204393    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026713    3.684127   14.185193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318866    4.415728   16.336700    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.049940    2.189795   16.354541    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731349    4.422509   16.254589    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478518    2.181301   16.278880    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742287    5.918199   14.189670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027840    8.136779   14.185684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307160    5.893857   14.209274    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592582    8.141539   14.177637    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604767    6.633300   16.267039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315380    8.832523   16.286968    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029739    6.632136   16.299572    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313065    1.455691   14.193817    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595397    3.685581   14.181390    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196941    4.425769   16.239736    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630614    2.174804   16.332888    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170072    5.918085   14.179131    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457479    8.137000   14.175309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750172    8.865185   16.261703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459458    6.647479   16.288916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175442    8.855915   16.255355    ( 0.0000,  0.0000,  0.0000)
  48 H      0.423490    1.887336   19.767223    ( 0.0000,  0.0000,  0.0000)
  49 H      6.396075    2.950936   17.240605    ( 0.0000,  0.0000,  0.0000)
  50 H      6.711388    2.587447   20.041203    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000625    4.659256   19.660623    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181731    4.521272   18.595847    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746636    3.986134   19.679752    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368108    4.911605   18.537149    ( 0.0000,  0.0000,  0.0000)
  55 H      4.759466    1.516391   20.272053    ( 0.0000,  0.0000,  0.0000)
  56 H      4.655822    3.092922   20.308597    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375713    6.178871   19.673557    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359214    7.076627   18.573800    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102135    6.827704   20.126700    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022228    9.000965   19.654496    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199821    8.945495   18.580895    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809105    8.466745   19.708820    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336644    9.382593   18.552678    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660372    5.898741   20.077351    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607566    7.623409   20.089358    ( 0.0000,  0.0000,  0.0000)
  66 O      7.630193    2.735322   19.614593    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021273    4.604142   19.583031    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369027    0.390485   19.554601    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189545    2.327813   20.660237    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500707    7.026028   19.571209    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038788    8.904607   19.572600    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327982    4.861615   19.540392    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107867    6.769948   20.467878    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:38  -5.26   +inf  -270.405550    3             
iter:   2  20:37:42  -6.17  -4.00  -270.405375    2             
iter:   3  20:38:45  -7.01  -4.07  -270.405343    2             
iter:   4  20:39:49  -6.19  -4.32  -270.405272    3             
iter:   5  20:40:52  -7.30  -4.45  -270.405244    2             
iter:   6  20:41:55  -7.07  -4.60  -270.405253    2             
iter:   7  20:42:59  -7.43  -4.81  -270.405279    2             

Converged after 7 iterations.

Dipole moment: (39.022668, -4.176394, 0.071119) |e|*Ang

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

Kinetic:       -608.942262
Potential:     +455.821801
External:        +0.000000
XC:            -127.988218
Entropy (-ST):   -0.517516
Local:          +10.962158
--------------------------
Free energy:   -270.664037
Extrapolated:  -270.405279

Fermi level: -2.26635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52718    0.23285
  0   296     -2.49057    0.22599
  0   297     -2.35272    0.17586
  0   298     -2.03289    0.02207

  1   295     -2.59957    0.24138
  1   296     -2.54539    0.23554
  1   297     -2.43716    0.21165
  1   298     -2.37416    0.18654



Forces in eV/Ang:
  0 Cu    0.00236   -0.00087    0.03772
  1 Cu   -0.00651   -0.00131    0.04813
  2 Cu   -0.00099   -0.00366    0.03942
  3 Cu    0.00358   -0.00060    0.02849
  4 Cu    0.00306   -0.02811   -0.08427
  5 Cu    0.01193    0.01742    0.04870
  6 Cu    0.00311   -0.03094   -0.04670
  7 Cu   -0.00267   -0.01203   -0.06529
  8 Cu   -0.00034    0.00194    0.00313
  9 Cu    0.00356    0.00063   -0.00131
 10 Cu    0.00245    0.00291    0.00227
 11 Cu   -0.00191    0.00214   -0.00867
 12 Cu   -0.00829    0.02664   -0.02659
 13 Cu   -0.00545    0.00773   -0.00048
 14 Cu   -0.00377    0.00529   -0.00526
 15 Cu   -0.00361    0.00525   -0.00132
 16 Cu   -0.00066    0.00276    0.04847
 17 Cu    0.00963    0.00014    0.03927
 18 Cu    0.00554    0.00104    0.03642
 19 Cu   -0.00734   -0.00043    0.04051
 20 Cu   -0.00099   -0.05459   -0.02446
 21 Cu    0.01106    0.00312   -0.06408
 22 Cu   -0.01424    0.00445   -0.07305
 23 Cu    0.00144    0.00200   -0.00095
 24 Cu    0.00292    0.00405   -0.00113
 25 Cu    0.00255    0.00553   -0.00560
 26 Cu    0.00388    0.00125   -0.00069
 27 Cu    0.00434    0.00487   -0.00261
 28 Cu    0.00412    0.00443   -0.00048
 29 Cu    0.00013    0.01265   -0.00272
 30 Cu    0.00003    0.00050    0.04820
 31 Cu    0.00390   -0.00064    0.04572
 32 Cu    0.01885    0.00210   -0.07798
 33 Cu    0.01105   -0.02950   -0.08966
 34 Cu    0.00251    0.00187    0.00015
 35 Cu    0.00180    0.00122    0.00227
 36 Cu    0.00206    0.00636   -0.00503
 37 Cu   -0.00365    0.01151    0.01581
 38 Cu   -0.00293    0.00462    0.04055
 39 Cu   -0.00122    0.00499    0.05333
 40 Cu    0.00038   -0.01074   -0.08667
 41 Cu    0.01836   -0.01931   -0.07762
 42 Cu    0.01652   -0.00272   -0.04677
 43 Cu    0.00223    0.00237   -0.00210
 44 Cu    0.00010    0.00218    0.00075
 45 Cu    0.00309    0.00781   -0.00185
 46 Cu    0.00152    0.00772   -0.00106
 47 Cu    0.00179    0.00543    0.00214
 48 H     0.03438    0.00588    0.03994
 49 H    -0.18957   -0.03440   -0.07897
 50 H     0.03119    0.02011   -0.00012
 51 H    -0.00005    0.01621    0.00249
 52 H    -0.00226    0.00929    0.00138
 53 H     0.00641    0.00334    0.00934
 54 H    -0.00298    0.00015    0.00087
 55 H     0.01826    0.01496    0.00500
 56 H    -0.00741    0.01728   -0.00455
 57 H     0.00573    0.00155   -0.00069
 58 H     0.00203    0.00138    0.00110
 59 H    -0.00235    0.00388    0.00530
 60 H    -0.00141   -0.00132   -0.00371
 61 H     0.00346   -0.00358   -0.00137
 62 H     0.00618    0.00717    0.00291
 63 H    -0.01193    0.01793    0.00561
 64 H    -0.00299    0.00354    0.00336
 65 H     0.00470    0.00028    0.00226
 66 O     0.01079    0.02283    0.00188
 67 O    -0.00581    0.03611   -0.00130
 68 O    -0.00165   -0.00952    0.01793
 69 O     0.01411   -0.02962   -0.00466
 70 O     0.00499    0.00407    0.00311
 71 O     0.00811    0.00850    0.00333
 72 O     0.00282    0.00402    0.00563
 73 O     0.00196    0.00242    0.00207

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Ou    Cu    Cu|  
 |   H|    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     1.161843    1.469125   14.202537    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457208    3.680419   14.176481    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762873    1.470810   14.204305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026876    3.683973   14.185086    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319142    4.415823   16.336365    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050508    2.189794   16.354620    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731634    4.422310   16.254563    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478834    2.181056   16.278882    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742453    5.918060   14.189606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027999    8.136630   14.185588    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307322    5.893782   14.209180    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592739    8.141426   14.177561    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605104    6.633194   16.267039    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315653    8.832382   16.287028    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029979    6.631951   16.299610    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313265    1.455541   14.193860    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595607    3.685402   14.181298    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197282    4.425525   16.239762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.630932    2.174590   16.333032    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170242    5.917909   14.179115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457638    8.136844   14.175251    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750488    8.864994   16.261588    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459758    6.647198   16.288969    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175698    8.855758   16.255393    ( 0.0000,  0.0000,  0.0000)
  48 H      0.424677    1.886761   19.768389    ( 0.0000,  0.0000,  0.0000)
  49 H      6.397531    2.952091   17.240788    ( 0.0000,  0.0000,  0.0000)
  50 H      6.712431    2.586509   20.041399    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000735    4.655996   19.660365    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181259    4.517137   18.595593    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746767    3.985976   19.679870    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368014    4.911605   18.537294    ( 0.0000,  0.0000,  0.0000)
  55 H      4.760680    1.514927   20.272694    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656353    3.091377   20.308594    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375131    6.178391   19.673470    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358370    7.076267   18.573893    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101354    6.826795   20.126463    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022148    8.999736   19.654247    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199871    8.943872   18.580595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809277    8.465973   19.708913    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336206    9.382443   18.553047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660425    5.897392   20.077174    ( 0.0000,  0.0000,  0.0000)
  65 H      4.606409    7.622152   20.088277    ( 0.0000,  0.0000,  0.0000)
  66 O      7.631086    2.734314   19.614600    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021155    4.601638   19.582560    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369346    0.389582   19.554858    ( 0.0000,  0.0000,  0.0000)
  69 O      5.190571    2.325956   20.660453    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500400    7.025803   19.571237    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038987    8.903915   19.572484    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327909    4.861443   19.540514    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107078    6.768798   20.467321    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:07  -5.07   +inf  -270.405510    2             
iter:   2  20:47:11  -5.53  -3.70  -270.405500    2             
iter:   3  20:48:14  -6.38  -3.82  -270.404858    2             
iter:   4  20:49:18  -5.96  -4.25  -270.404927    2             
iter:   5  20:50:21  -6.81  -4.40  -270.404914    2             
iter:   6  20:51:25  -6.94  -4.49  -270.404844    2             
iter:   7  20:52:28  -6.59  -4.69  -270.404823    2             
iter:   8  20:53:32  -7.97  -4.91  -270.404817    2             

Converged after 8 iterations.

Dipole moment: (38.945484, -4.077991, 0.071899) |e|*Ang

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

Kinetic:       -608.790455
Potential:     +455.684722
External:        +0.000000
XC:            -128.003026
Entropy (-ST):   -0.517568
Local:          +10.962727
--------------------------
Free energy:   -270.663601
Extrapolated:  -270.404817

Fermi level: -2.26585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52669    0.23285
  0   296     -2.49005    0.22599
  0   297     -2.35225    0.17587
  0   298     -2.03218    0.02203

  1   295     -2.59913    0.24138
  1   296     -2.54488    0.23554
  1   297     -2.43663    0.21164
  1   298     -2.37369    0.18655



Forces in eV/Ang:
  0 Cu    0.00233   -0.00151    0.03870
  1 Cu   -0.00590   -0.00096    0.04876
  2 Cu   -0.00110   -0.00407    0.03966
  3 Cu    0.00284   -0.00017    0.02944
  4 Cu    0.00265   -0.02847   -0.08565
  5 Cu    0.01232    0.01755    0.04796
  6 Cu    0.00372   -0.03164   -0.04828
  7 Cu   -0.00282   -0.01236   -0.06622
  8 Cu   -0.00051    0.00273    0.00246
  9 Cu    0.00275    0.00021   -0.00220
 10 Cu    0.00184    0.00266    0.00085
 11 Cu   -0.00174    0.00287   -0.00938
 12 Cu   -0.00741    0.02669   -0.02650
 13 Cu   -0.00391    0.00868   -0.00123
 14 Cu   -0.00406    0.00682   -0.00750
 15 Cu   -0.00587    0.00572   -0.00261
 16 Cu    0.00005    0.00309    0.04793
 17 Cu    0.00983   -0.00053    0.03824
 18 Cu    0.00526    0.00183    0.03692
 19 Cu   -0.00737   -0.00067    0.04094
 20 Cu   -0.00232   -0.05432   -0.02647
 21 Cu    0.01052    0.00347   -0.06598
 22 Cu   -0.01409    0.00350   -0.07588
 23 Cu    0.00232    0.00281   -0.00093
 24 Cu    0.00211    0.00363   -0.00168
 25 Cu    0.00067    0.00557   -0.00497
 26 Cu    0.00318    0.00262   -0.00069
 27 Cu    0.00273    0.00421   -0.00259
 28 Cu    0.00419    0.00351   -0.00215
 29 Cu    0.00009    0.01295   -0.00414
 30 Cu    0.00018    0.00010    0.04848
 31 Cu    0.00403   -0.00016    0.04607
 32 Cu    0.01899    0.00311   -0.07900
 33 Cu    0.01127   -0.03013   -0.09105
 34 Cu    0.00321    0.00205   -0.00083
 35 Cu    0.00210    0.00005    0.00275
 36 Cu    0.00078    0.00610   -0.00567
 37 Cu   -0.00259    0.01269    0.01495
 38 Cu   -0.00336    0.00493    0.04004
 39 Cu   -0.00139    0.00463    0.05319
 40 Cu    0.00158   -0.01052   -0.08928
 41 Cu    0.01883   -0.01931   -0.07899
 42 Cu    0.01725   -0.00299   -0.04876
 43 Cu    0.00308    0.00180   -0.00218
 44 Cu    0.00149    0.00293    0.00019
 45 Cu    0.00303    0.00638   -0.00305
 46 Cu    0.00270    0.00798   -0.00213
 47 Cu    0.00162    0.00625    0.00120
 48 H     0.03517    0.00455    0.03945
 49 H    -0.19022   -0.03592   -0.07945
 50 H     0.02995    0.01858   -0.00002
 51 H    -0.00588    0.01905    0.00376
 52 H     0.00003    0.00840   -0.00334
 53 H     0.00615    0.00157    0.00840
 54 H    -0.00292   -0.00013    0.00042
 55 H     0.00918   -0.00306   -0.00394
 56 H     0.00522   -0.00026    0.00390
 57 H     0.00587    0.00334   -0.00093
 58 H     0.00290    0.00125    0.00112
 59 H    -0.00042    0.00469    0.00509
 60 H     0.00416   -0.00037   -0.00437
 61 H     0.00276   -0.00303    0.00246
 62 H     0.00471    0.00513    0.00323
 63 H    -0.01133    0.01790    0.00496
 64 H    -0.00550    0.00175    0.00097
 65 H     0.00656    0.00061    0.00360
 66 O     0.01452    0.02378    0.00436
 67 O     0.00002    0.01972    0.00697
 68 O     0.00144   -0.00350    0.01566
 69 O     0.00957    0.01927   -0.00389
 70 O     0.00207   -0.00087    0.00381
 71 O     0.00020   -0.00085   -0.00064
 72 O     0.00252    0.00461    0.00611
 73 O     0.00095    0.00389    0.00293

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O| H  Cu    Cu    Cu|  
 |   H|    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     1.162021    1.468986   14.202544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457345    3.680213   14.176436    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763040    1.470633   14.204195    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027052    3.683814   14.184963    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319476    4.415953   16.335941    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051193    2.189872   16.354741    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731921    4.422082   16.254424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479164    2.180813   16.278822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742653    5.917909   14.189532    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028164    8.136451   14.185475    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307477    5.893702   14.209093    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592913    8.141314   14.177489    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605445    6.633079   16.267022    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315943    8.832208   16.287069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030266    6.631810   16.299597    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313482    1.455385   14.193891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595842    3.685196   14.181207    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197619    4.425250   16.239747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631306    2.174406   16.333101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170444    5.917697   14.179118    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457833    8.136688   14.175206    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750846    8.864778   16.261460    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460088    6.646935   16.288988    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175989    8.855590   16.255392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.426257    1.885751   19.769392    ( 0.0000,  0.0000,  0.0000)
  49 H      6.399321    2.953425   17.241054    ( 0.0000,  0.0000,  0.0000)
  50 H      6.713832    2.585412   20.041466    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000809    4.652337   19.660155    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180913    4.512251   18.595166    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746984    3.985751   19.679978    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368007    4.911600   18.537428    ( 0.0000,  0.0000,  0.0000)
  55 H      4.762224    1.512945   20.273398    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657216    3.089412   20.308808    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374593    6.177859   19.673336    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357556    7.075854   18.574005    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100441    6.825832   20.126249    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022227    8.998493   19.653981    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199934    8.942120   18.580366    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809603    8.465278   19.709043    ( 0.0000,  0.0000,  0.0000)
  63 H      1.335945    9.382102   18.553245    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660318    5.895814   20.076956    ( 0.0000,  0.0000,  0.0000)
  65 H      4.605252    7.620684   20.087109    ( 0.0000,  0.0000,  0.0000)
  66 O      7.631845    2.733664   19.614589    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021131    4.598606   19.582250    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369706    0.388452   19.555339    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191956    2.324216   20.660756    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500037    7.025397   19.571379    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039190    8.903051   19.572365    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327869    4.861203   19.540777    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106151    6.767517   20.466671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:37  -4.99   +inf  -270.404650    2             
iter:   2  20:56:40  -6.29  -4.04  -270.404485    2             
iter:   3  20:57:44  -6.61  -4.13  -270.404335    2             
iter:   4  20:58:47  -5.46  -4.18  -270.404465    2             
iter:   5  20:59:50  -6.42  -4.25  -270.404270    2             
iter:   6  21:00:54  -6.42  -4.54  -270.404238    2             
iter:   7  21:01:57  -7.10  -4.80  -270.404236    2             
iter:   8  21:03:00  -7.48  -4.84  -270.404243    2             

Converged after 8 iterations.

Dipole moment: (38.874291, -3.967397, 0.071921) |e|*Ang

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

Kinetic:       -608.945721
Potential:     +455.817608
External:        +0.000000
XC:            -127.980242
Entropy (-ST):   -0.517551
Local:          +10.962886
--------------------------
Free energy:   -270.663019
Extrapolated:  -270.404243

Fermi level: -2.26643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52718    0.23284
  0   296     -2.49071    0.22601
  0   297     -2.35277    0.17585
  0   298     -2.03277    0.02203

  1   295     -2.59974    0.24139
  1   296     -2.54550    0.23554
  1   297     -2.43710    0.21160
  1   298     -2.37424    0.18654



Forces in eV/Ang:
  0 Cu    0.00227   -0.00074    0.03545
  1 Cu   -0.00696   -0.00133    0.04601
  2 Cu   -0.00066   -0.00329    0.03737
  3 Cu    0.00381   -0.00067    0.02632
  4 Cu    0.00311   -0.02829   -0.08582
  5 Cu    0.01203    0.01745    0.04756
  6 Cu    0.00337   -0.03129   -0.04797
  7 Cu   -0.00245   -0.01205   -0.06656
  8 Cu    0.00012    0.00192    0.00217
  9 Cu    0.00379    0.00099   -0.00206
 10 Cu    0.00293    0.00359    0.00257
 11 Cu   -0.00202    0.00260   -0.00908
 12 Cu   -0.00571    0.02589   -0.02654
 13 Cu   -0.00594    0.00936   -0.00189
 14 Cu   -0.00435    0.00461   -0.00851
 15 Cu   -0.00289    0.00612   -0.00174
 16 Cu   -0.00105    0.00269    0.04642
 17 Cu    0.00945    0.00014    0.03719
 18 Cu    0.00554    0.00081    0.03403
 19 Cu   -0.00762   -0.00049    0.03822
 20 Cu   -0.00079   -0.05476   -0.02581
 21 Cu    0.01123    0.00279   -0.06552
 22 Cu   -0.01402    0.00406   -0.07403
 23 Cu    0.00143    0.00209   -0.00092
 24 Cu    0.00311    0.00441   -0.00091
 25 Cu    0.00281    0.00534   -0.00551
 26 Cu    0.00389    0.00093   -0.00064
 27 Cu    0.00362    0.00461   -0.00407
 28 Cu    0.00381    0.00226   -0.00296
 29 Cu    0.00118    0.01475   -0.00593
 30 Cu   -0.00023    0.00062    0.04613
 31 Cu    0.00410   -0.00063    0.04358
 32 Cu    0.01934    0.00222   -0.07893
 33 Cu    0.01162   -0.03000   -0.09116
 34 Cu    0.00160    0.00208   -0.00084
 35 Cu    0.00125    0.00225    0.00227
 36 Cu    0.00024    0.00647   -0.00546
 37 Cu   -0.00216    0.01417    0.01527
 38 Cu   -0.00253    0.00438    0.03854
 39 Cu   -0.00078    0.00496    0.05101
 40 Cu    0.00068   -0.01090   -0.08773
 41 Cu    0.01866   -0.01945   -0.07921
 42 Cu    0.01694   -0.00338   -0.04779
 43 Cu    0.00165    0.00276   -0.00223
 44 Cu   -0.00027    0.00234    0.00073
 45 Cu    0.00307    0.00760   -0.00310
 46 Cu    0.00060    0.00958   -0.00409
 47 Cu    0.00228    0.00516    0.00098
 48 H     0.01778    0.03319    0.03259
 49 H    -0.19335   -0.03824   -0.07979
 50 H     0.01627    0.01779    0.00578
 51 H    -0.00865    0.02347    0.00486
 52 H     0.00003    0.01124    0.00488
 53 H     0.00412   -0.00057    0.00844
 54 H    -0.00279   -0.00102    0.00644
 55 H     0.00826   -0.00253   -0.00487
 56 H     0.00728   -0.00321    0.00570
 57 H     0.00673    0.00369    0.00023
 58 H     0.00449    0.00145    0.00468
 59 H     0.00181    0.00499    0.00533
 60 H     0.00611    0.00121   -0.00330
 61 H     0.00309   -0.00095    0.00377
 62 H    -0.00349   -0.00577    0.00617
 63 H    -0.00993    0.01620    0.01837
 64 H    -0.00584    0.00324   -0.00032
 65 H     0.00794    0.00254    0.00574
 66 O     0.04662   -0.00493    0.00678
 67 O    -0.00021   -0.00124   -0.00107
 68 O     0.00853    0.01377   -0.00150
 69 O     0.00502    0.02450   -0.00559
 70 O    -0.00192   -0.00266   -0.00125
 71 O    -0.00221   -0.00766   -0.00228
 72 O     0.00592    0.00570   -0.00037
 73 O     0.00079    0.00430    0.00460

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162247    1.468814   14.202531    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457514    3.679996   14.176393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763243    1.470478   14.204117    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027229    3.683644   14.184833    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319913    4.416100   16.335416    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.051921    2.190056   16.354876    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732192    4.421754   16.254137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479597    2.180592   16.278726    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742855    5.917724   14.189449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028360    8.136271   14.185370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307694    5.893612   14.208998    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593124    8.141148   14.177424    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605812    6.632975   16.266941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316233    8.831967   16.287064    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030631    6.631780   16.299471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313662    1.455223   14.193909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596073    3.685036   14.181100    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197926    4.424960   16.239696    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631739    2.174309   16.333099    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170627    5.917479   14.179142    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458004    8.136517   14.175195    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751239    8.864581   16.261320    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460375    6.646748   16.288909    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176329    8.855383   16.255340    ( 0.0000,  0.0000,  0.0000)
  48 H      0.427711    1.885194   19.769933    ( 0.0000,  0.0000,  0.0000)
  49 H      6.401374    2.954897   17.241398    ( 0.0000,  0.0000,  0.0000)
  50 H      6.715201    2.584140   20.041574    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000761    4.648430   19.660041    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180718    4.506681   18.594838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747246    3.985387   19.680070    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368117    4.911569   18.537746    ( 0.0000,  0.0000,  0.0000)
  55 H      4.764111    1.510431   20.274148    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658530    3.086909   20.309342    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374150    6.177293   19.673197    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356850    7.075401   18.574261    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099480    6.824824   20.126064    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022556    8.997322   19.653751    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200031    8.940342   18.580268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809840    8.464339   19.709310    ( 0.0000,  0.0000,  0.0000)
  63 H      1.335968    9.381466   18.553673    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660031    5.894054   20.076655    ( 0.0000,  0.0000,  0.0000)
  65 H      4.604163    7.619068   20.085929    ( 0.0000,  0.0000,  0.0000)
  66 O      7.633495    2.732517   19.614630    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021214    4.594367   19.581866    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370335    0.387660   19.555486    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193609    2.322817   20.661112    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499495    7.024744   19.571486    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039336    8.901797   19.572189    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327983    4.860943   19.540982    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105087    6.766122   20.465977    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:06  -4.87   +inf  -270.404663    3             
iter:   2  21:06:09  -5.67  -3.76  -270.404006    2             
iter:   3  21:07:13  -6.41  -3.84  -270.403733    2             
iter:   4  21:08:16  -5.48  -4.18  -270.403751    2             
iter:   5  21:09:20  -6.70  -4.27  -270.403670    2             
iter:   6  21:10:23  -6.53  -4.47  -270.403596    2             
iter:   7  21:11:27  -6.62  -4.70  -270.403568    2             
iter:   8  21:12:30  -7.56  -4.85  -270.403573    2             

Converged after 8 iterations.

Dipole moment: (38.750809, -3.811652, 0.071684) |e|*Ang

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

Kinetic:       -608.831228
Potential:     +455.715385
External:        +0.000000
XC:            -127.996200
Entropy (-ST):   -0.517562
Local:          +10.967251
--------------------------
Free energy:   -270.662355
Extrapolated:  -270.403573

Fermi level: -2.26591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52650    0.23281
  0   296     -2.49007    0.22598
  0   297     -2.35221    0.17582
  0   298     -2.03212    0.02201

  1   295     -2.59932    0.24140
  1   296     -2.54495    0.23554
  1   297     -2.43675    0.21166
  1   298     -2.37383    0.18659



Forces in eV/Ang:
  0 Cu    0.00237   -0.00122    0.03881
  1 Cu   -0.00571   -0.00118    0.04865
  2 Cu   -0.00122   -0.00392    0.03946
  3 Cu    0.00275   -0.00044    0.02930
  4 Cu    0.00299   -0.02893   -0.08590
  5 Cu    0.01264    0.01721    0.04802
  6 Cu    0.00392   -0.03242   -0.04839
  7 Cu   -0.00228   -0.01248   -0.06600
  8 Cu   -0.00084    0.00252    0.00360
  9 Cu    0.00244    0.00067   -0.00168
 10 Cu    0.00257    0.00252    0.00264
 11 Cu   -0.00132    0.00297   -0.00799
 12 Cu   -0.00753    0.02658   -0.02301
 13 Cu   -0.00410    0.00808    0.00124
 14 Cu   -0.00369    0.00850   -0.00275
 15 Cu   -0.00562    0.00567    0.00015
 16 Cu    0.00025    0.00288    0.04768
 17 Cu    0.00989   -0.00041    0.03799
 18 Cu    0.00533    0.00162    0.03701
 19 Cu   -0.00719   -0.00042    0.04110
 20 Cu   -0.00209   -0.05427   -0.02675
 21 Cu    0.01089    0.00338   -0.06615
 22 Cu   -0.01382    0.00339   -0.07588
 23 Cu    0.00228    0.00331    0.00040
 24 Cu    0.00210    0.00449   -0.00060
 25 Cu    0.00035    0.00579   -0.00437
 26 Cu    0.00275    0.00331    0.00077
 27 Cu    0.00249    0.00471   -0.00011
 28 Cu    0.00481    0.00517   -0.00036
 29 Cu   -0.00085    0.01243   -0.00179
 30 Cu    0.00024    0.00038    0.04826
 31 Cu    0.00392   -0.00035    0.04573
 32 Cu    0.01901    0.00311   -0.07872
 33 Cu    0.01165   -0.03071   -0.09132
 34 Cu    0.00284    0.00208    0.00064
 35 Cu    0.00151   -0.00003    0.00342
 36 Cu    0.00079    0.00689   -0.00245
 37 Cu   -0.00159    0.01170    0.01628
 38 Cu   -0.00363    0.00477    0.03985
 39 Cu   -0.00163    0.00490    0.05305
 40 Cu    0.00201   -0.01088   -0.08907
 41 Cu    0.01911   -0.01938   -0.07878
 42 Cu    0.01748   -0.00325   -0.04854
 43 Cu    0.00295    0.00226   -0.00142
 44 Cu    0.00168    0.00346    0.00103
 45 Cu    0.00292    0.00780   -0.00166
 46 Cu    0.00302    0.00818    0.00023
 47 Cu    0.00113    0.00752    0.00376
 48 H     0.02925    0.01631    0.03494
 49 H    -0.19463   -0.04016   -0.08070
 50 H     0.02440    0.01897    0.00164
 51 H    -0.00000    0.02436    0.00292
 52 H    -0.00018    0.01032    0.00772
 53 H     0.00483   -0.00187    0.00782
 54 H    -0.00162   -0.00064    0.00310
 55 H     0.02026    0.01958    0.00525
 56 H    -0.00829    0.01750   -0.00468
 57 H     0.00787    0.00268    0.00128
 58 H     0.00421    0.00167    0.00055
 59 H     0.00407    0.00279    0.00434
 60 H    -0.00096    0.00243   -0.00210
 61 H     0.00457   -0.00008   -0.00127
 62 H     0.00349    0.00421    0.00428
 63 H    -0.00969    0.01637    0.00942
 64 H    -0.00631    0.00146   -0.00297
 65 H     0.00494    0.00561    0.00520
 66 O     0.02563    0.01136    0.00669
 67 O    -0.00627    0.00633   -0.00072
 68 O    -0.00020   -0.00141    0.00810
 69 O     0.01257   -0.02609   -0.00502
 70 O    -0.00066    0.00033    0.00232
 71 O     0.00615   -0.00464    0.00169
 72 O     0.00570    0.00866    0.00154
 73 O    -0.00104   -0.00084    0.00621

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162485    1.468629   14.202556    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457662    3.679755   14.176375    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763468    1.470310   14.204083    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027431    3.683479   14.184740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320389    4.416301   16.334910    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.052754    2.190321   16.355151    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732461    4.421471   16.253908    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480036    2.180384   16.278663    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743088    5.917550   14.189410    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028551    8.136096   14.185295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307881    5.893534   14.208938    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593328    8.141015   14.177427    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606155    6.632899   16.266941    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316552    8.831771   16.287107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031000    6.631803   16.299369    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313839    1.455061   14.193972    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596304    3.684846   14.181023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198205    4.424678   16.239722    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632246    2.174227   16.333044    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170837    5.917240   14.179228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458220    8.136376   14.175241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751659    8.864422   16.261232    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460694    6.646610   16.288881    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176673    8.855228   16.255332    ( 0.0000,  0.0000,  0.0000)
  48 H      0.429471    1.884552   19.769883    ( 0.0000,  0.0000,  0.0000)
  49 H      6.403722    2.956482   17.241809    ( 0.0000,  0.0000,  0.0000)
  50 H      6.716889    2.582719   20.041554    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000936    4.644295   19.659986    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180734    4.500219   18.594788    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747612    3.984796   19.680103    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368455    4.911541   18.538159    ( 0.0000,  0.0000,  0.0000)
  55 H      4.766982    1.508198   20.275419    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659798    3.084617   20.309885    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373898    6.176657   19.673111    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356300    7.074921   18.574538    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098576    6.823670   20.125868    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022931    8.996334   19.653647    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200252    8.938639   18.580139    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810253    8.463530   19.709683    ( 0.0000,  0.0000,  0.0000)
  63 H      1.336427    9.380407   18.553986    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659504    5.892003   20.076132    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603068    7.617400   20.084723    ( 0.0000,  0.0000,  0.0000)
  66 O      7.635458    2.731423   19.614720    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021193    4.588943   19.581421    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370947    0.386720   19.555577    ( 0.0000,  0.0000,  0.0000)
  69 O      5.195955    2.319741   20.661578    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498796    7.023913   19.571704    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039774    8.900196   19.572125    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328303    4.860798   19.541185    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103797    6.764381   20.465300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:16:20  -4.75   +inf  -270.404086    3             
iter:   2  21:17:23  -5.42  -3.65  -270.403795    2             
iter:   3  21:18:27  -6.23  -3.73  -270.402980    2             
iter:   4  21:19:30  -5.52  -4.13  -270.402897    3             
iter:   5  21:20:33  -6.56  -4.24  -270.402881    2             
iter:   6  21:21:37  -6.49  -4.39  -270.402796    2             
iter:   7  21:22:40  -6.37  -4.61  -270.402793    2             
iter:   8  21:23:43  -7.50  -4.72  -270.402794    2             

Converged after 8 iterations.

Dipole moment: (38.610000, -3.641815, 0.073288) |e|*Ang

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

Kinetic:       -608.820043
Potential:     +455.705121
External:        +0.000000
XC:            -127.998459
Entropy (-ST):   -0.517557
Local:          +10.969365
--------------------------
Free energy:   -270.661573
Extrapolated:  -270.402794

Fermi level: -2.26557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52606    0.23279
  0   296     -2.48986    0.22601
  0   297     -2.35180    0.17578
  0   298     -2.03181    0.02201

  1   295     -2.59899    0.24140
  1   296     -2.54465    0.23554
  1   297     -2.43627    0.21161
  1   298     -2.37343    0.18656



Forces in eV/Ang:
  0 Cu    0.00227   -0.00062    0.03371
  1 Cu   -0.00730   -0.00148    0.04453
  2 Cu   -0.00045   -0.00304    0.03632
  3 Cu    0.00410   -0.00096    0.02471
  4 Cu    0.00354   -0.02821   -0.08714
  5 Cu    0.01177    0.01679    0.04660
  6 Cu    0.00373   -0.03158   -0.04901
  7 Cu   -0.00163   -0.01196   -0.06779
  8 Cu   -0.00065    0.00147    0.00256
  9 Cu    0.00376    0.00222   -0.00222
 10 Cu    0.00418    0.00410    0.00488
 11 Cu   -0.00179    0.00188   -0.00752
 12 Cu   -0.00953    0.02379   -0.02474
 13 Cu   -0.00560    0.00776   -0.00013
 14 Cu   -0.00274    0.00698   -0.00642
 15 Cu    0.00052    0.00480   -0.00189
 16 Cu   -0.00147    0.00271    0.04562
 17 Cu    0.00921    0.00027    0.03676
 18 Cu    0.00575    0.00069    0.03248
 19 Cu   -0.00772   -0.00050    0.03673
 20 Cu    0.00057   -0.05519   -0.02701
 21 Cu    0.01195    0.00244   -0.06711
 22 Cu   -0.01339    0.00446   -0.07443
 23 Cu   -0.00018    0.00217   -0.00015
 24 Cu    0.00336    0.00604   -0.00036
 25 Cu    0.00397    0.00531   -0.00660
 26 Cu    0.00439    0.00108   -0.00077
 27 Cu    0.00539    0.00640   -0.00559
 28 Cu    0.00406    0.00736   -0.00284
 29 Cu   -0.00152    0.01248   -0.00447
 30 Cu   -0.00046    0.00077    0.04481
 31 Cu    0.00411   -0.00084    0.04236
 32 Cu    0.01970    0.00176   -0.07939
 33 Cu    0.01173   -0.03015   -0.09248
 34 Cu    0.00122    0.00254    0.00142
 35 Cu    0.00049    0.00263    0.00059
 36 Cu    0.00317    0.00947   -0.00732
 37 Cu   -0.00500    0.01055    0.01405
 38 Cu   -0.00232    0.00430    0.03797
 39 Cu   -0.00047    0.00513    0.04990
 40 Cu    0.00063   -0.01170   -0.08729
 41 Cu    0.01830   -0.01992   -0.08064
 42 Cu    0.01654   -0.00345   -0.04819
 43 Cu    0.00139    0.00422   -0.00315
 44 Cu   -0.00140    0.00205    0.00060
 45 Cu    0.00327    0.01128   -0.00195
 46 Cu    0.00082    0.00877   -0.00330
 47 Cu    0.00160    0.00592   -0.00033
 48 H     0.04014   -0.00009    0.03770
 49 H    -0.19907   -0.04288   -0.08158
 50 H     0.03097    0.01971   -0.00089
 51 H    -0.00155    0.02447    0.00100
 52 H     0.00080    0.00871   -0.00171
 53 H     0.00869    0.00225    0.00709
 54 H    -0.00051    0.00014   -0.00348
 55 H    -0.00036   -0.01773   -0.01370
 56 H     0.01452   -0.01672    0.01026
 57 H     0.00679    0.00296    0.00268
 58 H     0.00384    0.00174   -0.00153
 59 H     0.00079   -0.00126    0.00535
 60 H     0.00263    0.00170   -0.00120
 61 H     0.00531    0.00074   -0.00113
 62 H     0.00465    0.00645    0.00406
 63 H    -0.00902    0.01630    0.00058
 64 H    -0.00162    0.00557   -0.00206
 65 H     0.00149    0.00776    0.00548
 66 O     0.00751    0.03105    0.00793
 67 O    -0.00124    0.00132    0.01864
 68 O    -0.00020   -0.00499    0.01775
 69 O     0.01038    0.06016   -0.00154
 70 O     0.00099    0.00022    0.00582
 71 O    -0.00117   -0.00524   -0.00107
 72 O    -0.00048    0.00286    0.01104
 73 O     0.00181   -0.00798    0.00293

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162737    1.468381   14.202573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457840    3.679568   14.176367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763785    1.470205   14.204208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027629    3.683273   14.184724    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320798    4.416414   16.334369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053605    2.190657   16.355514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732761    4.421174   16.253590    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480760    2.180158   16.278549    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743230    5.917338   14.189402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028784    8.136007   14.185275    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308198    5.893449   14.208820    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593591    8.140818   14.177441    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606591    6.632944   16.266780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316849    8.831739   16.287093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031330    6.631889   16.299172    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313923    1.454923   14.194123    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596475    3.684751   14.180847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198549    4.424533   16.239615    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632654    2.174107   16.332807    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170994    5.917074   14.179307    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458335    8.136204   14.175336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752108    8.864475   16.261202    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460932    6.646562   16.288751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177029    8.855062   16.255180    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432081    1.883062   19.769166    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406324    2.958089   17.242316    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719268    2.581182   20.041260    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001316    4.639950   19.659931    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181071    4.492651   18.594644    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748295    3.984166   19.680004    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369139    4.911599   18.538355    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770029    1.504516   20.276418    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662147    3.080947   20.311192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373831    6.175974   19.673167    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355945    7.074435   18.574743    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097606    6.822154   20.125689    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023553    8.995564   19.653761    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200667    8.937145   18.579997    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810916    8.463023   19.710167    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337488    9.378789   18.553702    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658945    5.889833   20.075387    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601832    7.615779   20.083508    ( 0.0000,  0.0000,  0.0000)
  66 O      7.636945    2.731356   19.614906    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021320    4.581989   19.581863    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371536    0.385466   19.556018    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199037    2.318909   20.662361    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498017    7.022899   19.572222    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040209    8.898209   19.572070    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328587    4.860516   19.541827    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102418    6.761904   20.464484    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:25:49  -4.57   +inf  -270.403377    3             
iter:   2  21:26:52  -5.73  -3.70  -270.402391    3             
iter:   3  21:27:56  -6.09  -3.85  -270.402187    3             
iter:   4  21:28:59  -5.60  -3.92  -270.401912    3             
iter:   5  21:30:02  -5.89  -4.08  -270.402040    2             
iter:   6  21:31:06  -6.32  -4.26  -270.401889    2             
iter:   7  21:32:09  -6.04  -4.40  -270.401830    2             
iter:   8  21:33:13  -7.10  -4.57  -270.401814    2             
iter:   9  21:34:16  -6.96  -4.71  -270.401792    2             
iter:  10  21:35:19  -7.73  -4.81  -270.401809    2             

Converged after 10 iterations.

Dipole moment: (38.502070, -3.472763, 0.071339) |e|*Ang

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

Kinetic:       -608.906073
Potential:     +455.764546
External:        +0.000000
XC:            -127.968984
Entropy (-ST):   -0.517558
Local:          +10.967481
--------------------------
Free energy:   -270.660588
Extrapolated:  -270.401809

Fermi level: -2.26646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52681    0.23277
  0   296     -2.49066    0.22599
  0   297     -2.35261    0.17574
  0   298     -2.03265    0.02200

  1   295     -2.59986    0.24139
  1   296     -2.54546    0.23553
  1   297     -2.43739    0.21168
  1   298     -2.37440    0.18659



Forces in eV/Ang:
  0 Cu    0.00223   -0.00069    0.03620
  1 Cu   -0.00692   -0.00140    0.04674
  2 Cu   -0.00057   -0.00329    0.03828
  3 Cu    0.00381   -0.00087    0.02703
  4 Cu    0.00363   -0.02859   -0.08574
  5 Cu    0.01244    0.01666    0.04805
  6 Cu    0.00365   -0.03219   -0.04810
  7 Cu   -0.00164   -0.01209   -0.06617
  8 Cu   -0.00053    0.00277    0.00271
  9 Cu    0.00307    0.00167   -0.00210
 10 Cu    0.00362    0.00354    0.00378
 11 Cu   -0.00160    0.00283   -0.00771
 12 Cu   -0.00776    0.02523   -0.02483
 13 Cu   -0.00505    0.00782   -0.00041
 14 Cu   -0.00261    0.00810   -0.00516
 15 Cu   -0.00233    0.00544   -0.00063
 16 Cu   -0.00103    0.00274    0.04724
 17 Cu    0.00948    0.00010    0.03830
 18 Cu    0.00567    0.00090    0.03496
 19 Cu   -0.00762   -0.00044    0.03910
 20 Cu    0.00006   -0.05503   -0.02626
 21 Cu    0.01176    0.00255   -0.06591
 22 Cu   -0.01315    0.00426   -0.07432
 23 Cu    0.00133    0.00322    0.00021
 24 Cu    0.00244    0.00498   -0.00018
 25 Cu    0.00166    0.00573   -0.00523
 26 Cu    0.00301    0.00213   -0.00058
 27 Cu    0.00362    0.00556   -0.00427
 28 Cu    0.00424    0.00601   -0.00324
 29 Cu   -0.00115    0.01259   -0.00588
 30 Cu   -0.00031    0.00073    0.04680
 31 Cu    0.00402   -0.00076    0.04432
 32 Cu    0.01948    0.00202   -0.07801
 33 Cu    0.01220   -0.03056   -0.09165
 34 Cu    0.00232    0.00248    0.00072
 35 Cu    0.00129    0.00144    0.00224
 36 Cu    0.00197    0.00813   -0.00569
 37 Cu   -0.00163    0.01190    0.01506
 38 Cu   -0.00268    0.00447    0.03965
 39 Cu   -0.00083    0.00517    0.05185
 40 Cu    0.00144   -0.01183   -0.08681
 41 Cu    0.01859   -0.02000   -0.07884
 42 Cu    0.01695   -0.00356   -0.04736
 43 Cu    0.00223    0.00344   -0.00311
 44 Cu    0.00111    0.00265    0.00011
 45 Cu    0.00318    0.00975   -0.00224
 46 Cu    0.00228    0.00904   -0.00398
 47 Cu    0.00217    0.00731    0.00206
 48 H     0.00826    0.05378    0.02717
 49 H    -0.20211   -0.04537   -0.08243
 50 H     0.00705    0.02103    0.01155
 51 H    -0.00330    0.02385    0.00048
 52 H    -0.00479    0.01336    0.02547
 53 H     0.00580    0.00143    0.00930
 54 H    -0.00069   -0.00064    0.01529
 55 H     0.03691    0.05963    0.02184
 56 H    -0.02980    0.04450   -0.01781
 57 H     0.00468    0.00257    0.00473
 58 H     0.00502    0.00139    0.00935
 59 H    -0.00127   -0.00675    0.00581
 60 H    -0.00001    0.00102    0.00109
 61 H     0.00589    0.00208    0.00072
 62 H    -0.00941   -0.01136    0.00818
 63 H    -0.00888    0.01415    0.02288
 64 H     0.00026   -0.00035   -0.00380
 65 H     0.00482   -0.00276    0.01139
 66 O     0.07195   -0.03143    0.00363
 67 O     0.00098    0.00526   -0.01785
 68 O     0.01066    0.02437   -0.01468
 69 O     0.01005   -0.10126   -0.00998
 70 O     0.00205    0.00298   -0.00930
 71 O     0.00575    0.00500   -0.00068
 72 O     0.00368    0.00790   -0.01509
 73 O     0.00135    0.01827   -0.00079

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162739    1.468383   14.202573    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457838    3.679575   14.176372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763795    1.470213   14.204229    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027628    3.683276   14.184739    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320799    4.416406   16.334368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053605    2.190669   16.355526    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732765    4.421185   16.253588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480785    2.180162   16.278553    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743225    5.917342   14.189413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028781    8.136015   14.185289    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308199    5.893452   14.208823    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593586    8.140818   14.177446    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606589    6.632962   16.266762    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316843    8.831760   16.287078    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031323    6.631903   16.299140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313913    1.454928   14.194132    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596469    3.684760   14.180845    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198545    4.424548   16.239606    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632662    2.174113   16.332778    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170989    5.917083   14.179306    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458337    8.136205   14.175342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752107    8.864503   16.261214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460926    6.646583   16.288725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177033    8.855075   16.255173    ( 0.0000,  0.0000,  0.0000)
  48 H      0.431948    1.883403   19.768918    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406355    2.958064   17.242335    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719181    2.581182   20.041320    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001343    4.639924   19.659931    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181086    4.492488   18.594893    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748330    3.984157   19.679990    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369211    4.911621   18.538487    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770420    1.504980   20.276709    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661939    3.081272   20.311079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373849    6.175969   19.673218    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356001    7.074436   18.574832    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097581    6.822033   20.125693    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023578    8.995608   19.653830    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200714    8.937220   18.580017    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810827    8.462926   19.710226    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337616    9.378650   18.553787    ( 0.0000,  0.0000,  0.0000)
  64 H      4.658963    5.889759   20.075324    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601845    7.615690   20.083566    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637450    2.730985   19.614881    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021376    4.581757   19.581697    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371634    0.385687   19.555773    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199185    2.317816   20.662345    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498018    7.022896   19.572138    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040278    8.898245   19.572079    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328624    4.860539   19.541661    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102406    6.762017   20.464424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:31  -5.68   +inf  -270.402150    3             
iter:   2  21:38:34  -7.06  -4.26  -270.402047    2             
iter:   3  21:39:38  -6.00  -4.39  -270.401982    3             
iter:   4  21:40:41  -7.28  -4.63  -270.401969    2             
iter:   5  21:41:44  -7.23  -4.68  -270.401921    2             
iter:   6  21:42:48  -7.49  -4.67  -270.401928    2             

Converged after 6 iterations.

Dipole moment: (38.472633, -3.475036, 0.072672) |e|*Ang

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

Kinetic:       -608.874026
Potential:     +455.741095
External:        +0.000000
XC:            -127.983593
Entropy (-ST):   -0.517590
Local:          +10.973391
--------------------------
Free energy:   -270.660723
Extrapolated:  -270.401928

Fermi level: -2.26560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52600    0.23278
  0   296     -2.48978    0.22599
  0   297     -2.35176    0.17575
  0   298     -2.03169    0.02198

  1   295     -2.59901    0.24140
  1   296     -2.54459    0.23553
  1   297     -2.43648    0.21167
  1   298     -2.37351    0.18658



Forces in eV/Ang:
  0 Cu    0.00232   -0.00129    0.03667
  1 Cu   -0.00610   -0.00104    0.04706
  2 Cu   -0.00107   -0.00374    0.03820
  3 Cu    0.00300   -0.00037    0.02754
  4 Cu    0.00345   -0.02865   -0.08626
  5 Cu    0.01244    0.01680    0.04788
  6 Cu    0.00426   -0.03234   -0.04895
  7 Cu   -0.00152   -0.01239   -0.06659
  8 Cu   -0.00096    0.00315    0.00249
  9 Cu    0.00238    0.00122   -0.00290
 10 Cu    0.00327    0.00325    0.00256
 11 Cu   -0.00083    0.00327   -0.00826
 12 Cu   -0.00642    0.02607   -0.02410
 13 Cu   -0.00410    0.00879   -0.00245
 14 Cu   -0.00254    0.00867   -0.00814
 15 Cu   -0.00341    0.00647   -0.00344
 16 Cu   -0.00023    0.00309    0.04663
 17 Cu    0.00955   -0.00050    0.03723
 18 Cu    0.00551    0.00162    0.03507
 19 Cu   -0.00727   -0.00075    0.03923
 20 Cu   -0.00071   -0.05491   -0.02720
 21 Cu    0.01168    0.00287   -0.06679
 22 Cu   -0.01329    0.00367   -0.07594
 23 Cu    0.00215    0.00343    0.00009
 24 Cu    0.00244    0.00444   -0.00111
 25 Cu    0.00086    0.00545   -0.00500
 26 Cu    0.00274    0.00296   -0.00058
 27 Cu    0.00272    0.00470   -0.00428
 28 Cu    0.00481    0.00487   -0.00470
 29 Cu   -0.00070    0.01211   -0.00605
 30 Cu    0.00010    0.00030    0.04687
 31 Cu    0.00401   -0.00028    0.04422
 32 Cu    0.01941    0.00264   -0.07847
 33 Cu    0.01178   -0.03071   -0.09218
 34 Cu    0.00355    0.00255    0.00017
 35 Cu    0.00151    0.00045    0.00259
 36 Cu    0.00103    0.00768   -0.00770
 37 Cu   -0.00121    0.01351    0.01224
 38 Cu   -0.00331    0.00484    0.03890
 39 Cu   -0.00124    0.00471    0.05145
 40 Cu    0.00171   -0.01164   -0.08839
 41 Cu    0.01907   -0.02005   -0.07958
 42 Cu    0.01719   -0.00367   -0.04849
 43 Cu    0.00261    0.00280   -0.00309
 44 Cu    0.00174    0.00307   -0.00054
 45 Cu    0.00370    0.00761   -0.00268
 46 Cu    0.00332    0.00848   -0.00442
 47 Cu    0.00162    0.00671   -0.00007
 48 H     0.02492    0.02356    0.03382
 49 H    -0.20242   -0.04503   -0.08330
 50 H     0.01880    0.02333    0.00504
 51 H    -0.00302    0.02595    0.00023
 52 H    -0.00184    0.01787    0.00879
 53 H     0.00586    0.00208    0.00823
 54 H    -0.00145   -0.00017    0.00332
 55 H     0.00928    0.01456   -0.00217
 56 H    -0.00391    0.00926   -0.00153
 57 H     0.00453    0.00390    0.00374
 58 H     0.00456    0.00212    0.00213
 59 H     0.00048   -0.00458    0.00498
 60 H     0.00140    0.00053   -0.00046
 61 H     0.00466    0.00256    0.00108
 62 H    -0.00071    0.00134    0.00455
 63 H    -0.00961    0.01588    0.01027
 64 H     0.00368    0.00602   -0.00106
 65 H     0.00281    0.00405    0.00893
 66 O     0.03112    0.00657    0.00666
 67 O     0.00111   -0.01028    0.00765
 68 O     0.00633    0.00138    0.00457
 69 O     0.01331    0.00494   -0.00491
 70 O     0.00440    0.00069   -0.00058
 71 O    -0.00048   -0.00493   -0.00348
 72 O     0.00186    0.00495    0.00000
 73 O     0.00185    0.00490   -0.00089

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162737    1.468391   14.202571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457824    3.679585   14.176372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763811    1.470227   14.204260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027635    3.683287   14.184767    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320818    4.416395   16.334378    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053617    2.190707   16.355527    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732775    4.421214   16.253549    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480825    2.180183   16.278526    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743224    5.917353   14.189435    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028775    8.136026   14.185309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308192    5.893456   14.208834    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593573    8.140826   14.177456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606572    6.632990   16.266723    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316837    8.831792   16.287028    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031313    6.631928   16.299070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313906    1.454941   14.194147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596457    3.684769   14.180843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198526    4.424576   16.239560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632686    2.174146   16.332677    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917095   14.179305    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458350    8.136212   14.175345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752113    8.864538   16.261235    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460926    6.646624   16.288664    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177035    8.855095   16.255133    ( 0.0000,  0.0000,  0.0000)
  48 H      0.431854    1.883786   19.768451    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406436    2.958017   17.242374    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719130    2.581206   20.041373    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001407    4.639888   19.659928    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181158    4.492182   18.595233    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748406    3.984147   19.679944    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369362    4.911677   18.538628    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770936    1.505434   20.277051    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661808    3.081544   20.311035    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373888    6.175974   19.673317    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356118    7.074447   18.574937    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097546    6.821796   20.125692    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023649    8.995699   19.653962    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200800    8.937393   18.580065    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810737    8.462869   19.710312    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337890    9.378365   18.553816    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659045    5.889676   20.075220    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601848    7.615577   20.083664    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638062    2.730631   19.614864    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021500    4.581051   19.581648    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371798    0.385889   19.555470    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199549    2.316740   20.662371    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498048    7.022863   19.572059    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040349    8.898202   19.572065    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328684    4.860555   19.541483    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102385    6.762097   20.464289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:52  -5.62   +inf  -270.402806    2             
iter:   2  21:47:55  -5.63  -3.76  -270.402257    2             
iter:   3  21:48:58  -6.41  -3.91  -270.401952    2             
iter:   4  21:50:02  -5.91  -4.31  -270.401814    3             
iter:   5  21:51:05  -7.29  -4.41  -270.401803    2             
iter:   6  21:52:09  -6.96  -4.44  -270.401819    2             
iter:   7  21:53:12  -7.37  -4.85  -270.401831    2             
iter:   8  21:54:16  -8.38  -5.16  -270.401836    2             

Converged after 8 iterations.

Dipole moment: (38.438851, -3.473959, 0.072679) |e|*Ang

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

Kinetic:       -608.913618
Potential:     +455.787774
External:        +0.000000
XC:            -127.991107
Entropy (-ST):   -0.517538
Local:          +10.973884
--------------------------
Free energy:   -270.660605
Extrapolated:  -270.401836

Fermi level: -2.26535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52563    0.23276
  0   296     -2.48946    0.22597
  0   297     -2.35143    0.17571
  0   298     -2.03159    0.02201

  1   295     -2.59877    0.24140
  1   296     -2.54433    0.23553
  1   297     -2.43628    0.21169
  1   298     -2.37330    0.18660



Forces in eV/Ang:
  0 Cu    0.00221   -0.00084    0.03715
  1 Cu   -0.00654   -0.00128    0.04743
  2 Cu   -0.00077   -0.00356    0.03864
  3 Cu    0.00347   -0.00066    0.02772
  4 Cu    0.00355   -0.02879   -0.08547
  5 Cu    0.01278    0.01675    0.04835
  6 Cu    0.00359   -0.03245   -0.04823
  7 Cu   -0.00183   -0.01221   -0.06584
  8 Cu   -0.00032    0.00269    0.00277
  9 Cu    0.00323    0.00134   -0.00251
 10 Cu    0.00347    0.00317    0.00299
 11 Cu   -0.00161    0.00297   -0.00839
 12 Cu   -0.00693    0.02657   -0.02133
 13 Cu   -0.00552    0.00802    0.00069
 14 Cu   -0.00276    0.00811   -0.00347
 15 Cu   -0.00279    0.00640    0.00101
 16 Cu   -0.00056    0.00274    0.04728
 17 Cu    0.00974   -0.00013    0.03811
 18 Cu    0.00550    0.00111    0.03573
 19 Cu   -0.00749   -0.00048    0.03983
 20 Cu   -0.00060   -0.05480   -0.02633
 21 Cu    0.01141    0.00272   -0.06588
 22 Cu   -0.01312    0.00402   -0.07500
 23 Cu    0.00179    0.00319   -0.00010
 24 Cu    0.00219    0.00484   -0.00088
 25 Cu    0.00098    0.00561   -0.00525
 26 Cu    0.00302    0.00278   -0.00053
 27 Cu    0.00320    0.00511   -0.00075
 28 Cu    0.00462    0.00523   -0.00094
 29 Cu   -0.00104    0.01231   -0.00264
 30 Cu   -0.00009    0.00065    0.04728
 31 Cu    0.00397   -0.00057    0.04461
 32 Cu    0.01937    0.00228   -0.07802
 33 Cu    0.01232   -0.03069   -0.09171
 34 Cu    0.00271    0.00224    0.00015
 35 Cu    0.00152    0.00083    0.00227
 36 Cu    0.00201    0.00762   -0.00345
 37 Cu   -0.00073    0.01267    0.01603
 38 Cu   -0.00297    0.00463    0.03966
 39 Cu   -0.00121    0.00502    0.05233
 40 Cu    0.00188   -0.01166   -0.08730
 41 Cu    0.01879   -0.01993   -0.07858
 42 Cu    0.01729   -0.00355   -0.04754
 43 Cu    0.00285    0.00308   -0.00312
 44 Cu    0.00171    0.00306   -0.00018
 45 Cu    0.00352    0.00809    0.00067
 46 Cu    0.00321    0.00864   -0.00096
 47 Cu    0.00206    0.00669    0.00354
 48 H     0.04519   -0.01071    0.04056
 49 H    -0.20273   -0.04507   -0.08269
 50 H     0.03614    0.02195   -0.00263
 51 H    -0.00071    0.02416   -0.00035
 52 H     0.00060    0.01525   -0.00711
 53 H     0.00758    0.00097    0.00708
 54 H    -0.00115    0.00012   -0.00786
 55 H    -0.01424   -0.03358   -0.02449
 56 H     0.02366   -0.03038    0.01622
 57 H     0.00482    0.00435    0.00261
 58 H     0.00390    0.00224   -0.00442
 59 H     0.00210   -0.00211    0.00381
 60 H     0.00264    0.00076   -0.00156
 61 H     0.00450    0.00266    0.00030
 62 H     0.00785    0.01411    0.00154
 63 H    -0.00980    0.01725   -0.00277
 64 H     0.00497    0.00967    0.00082
 65 H     0.00016    0.01069    0.00501
 66 O    -0.00556    0.04109    0.00696
 67 O    -0.00385   -0.00896    0.02286
 68 O    -0.00107   -0.01410    0.01946
 69 O     0.01158    0.09265   -0.00128
 70 O     0.00475    0.00100    0.00618
 71 O    -0.00153   -0.00499   -0.00247
 72 O     0.00290    0.00469    0.01111
 73 O     0.00184   -0.00703    0.00167

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162738    1.468392   14.202571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457824    3.679586   14.176372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763814    1.470228   14.204263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027635    3.683288   14.184769    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320821    4.416395   16.334387    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053616    2.190711   16.355533    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732776    4.421217   16.253552    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480830    2.180187   16.278531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743223    5.917354   14.189437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028774    8.136028   14.185311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308191    5.893456   14.208835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593572    8.140827   14.177457    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606570    6.632993   16.266728    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316836    8.831795   16.287030    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031311    6.631930   16.299070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313904    1.454942   14.194148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596456    3.684769   14.180843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198525    4.424579   16.239563    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632690    2.174149   16.332672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917097   14.179305    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458352    8.136213   14.175345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752113    8.864541   16.261245    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460926    6.646628   16.288665    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177036    8.855096   16.255135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.431907    1.883720   19.768421    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406444    2.958011   17.242379    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719176    2.581208   20.041355    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001420    4.639882   19.659926    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181174    4.492145   18.595217    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748418    3.984144   19.679935    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369378    4.911684   18.538606    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770911    1.505326   20.277012    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661885    3.081445   20.311089    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373893    6.175977   19.673324    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356129    7.074450   18.574926    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097548    6.821778   20.125688    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023662    8.995709   19.653973    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200808    8.937414   18.580069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810755    8.462905   19.710311    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337919    9.378339   18.553776    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659060    5.889681   20.075215    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601839    7.615586   20.083663    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638006    2.730708   19.614866    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021502    4.580960   19.581704    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371795    0.385853   19.555490    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199589    2.316933   20.662388    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498055    7.022858   19.572074    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040348    8.898188   19.572063    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328692    4.860553   19.541504    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102383    6.762064   20.464280    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:07  -6.20   +inf  -270.402006    2             
iter:   2  21:57:10  -6.05  -4.00  -270.402083    2             
iter:   3  21:58:14  -6.89  -4.16  -270.401843    2             
iter:   4  21:59:17  -7.01  -4.81  -270.401858    2             
iter:   5  22:00:21  -8.31  -5.20  -270.401867    2             

Converged after 5 iterations.

Dipole moment: (38.442246, -3.474842, 0.072569) |e|*Ang

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

Kinetic:       -608.831413
Potential:     +455.716923
External:        +0.000000
XC:            -127.996351
Entropy (-ST):   -0.517544
Local:          +10.967746
--------------------------
Free energy:   -270.660639
Extrapolated:  -270.401867

Fermi level: -2.26525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52554    0.23276
  0   296     -2.48937    0.22597
  0   297     -2.35134    0.17571
  0   298     -2.03148    0.02201

  1   295     -2.59866    0.24140
  1   296     -2.54424    0.23553
  1   297     -2.43623    0.21170
  1   298     -2.37323    0.18661



Forces in eV/Ang:
  0 Cu    0.00223   -0.00095    0.03748
  1 Cu   -0.00645   -0.00123    0.04777
  2 Cu   -0.00084   -0.00360    0.03901
  3 Cu    0.00335   -0.00060    0.02806
  4 Cu    0.00355   -0.02870   -0.08535
  5 Cu    0.01265    0.01673    0.04843
  6 Cu    0.00382   -0.03235   -0.04796
  7 Cu   -0.00168   -0.01226   -0.06566
  8 Cu   -0.00057    0.00281    0.00231
  9 Cu    0.00309    0.00152   -0.00271
 10 Cu    0.00355    0.00324    0.00267
 11 Cu   -0.00137    0.00317   -0.00852
 12 Cu   -0.00679    0.02651   -0.02206
 13 Cu   -0.00554    0.00795    0.00105
 14 Cu   -0.00309    0.00795   -0.00288
 15 Cu   -0.00340    0.00656    0.00284
 16 Cu   -0.00049    0.00282    0.04768
 17 Cu    0.00972   -0.00019    0.03846
 18 Cu    0.00550    0.00122    0.03601
 19 Cu   -0.00744   -0.00052    0.04017
 20 Cu   -0.00053   -0.05487   -0.02619
 21 Cu    0.01156    0.00276   -0.06567
 22 Cu   -0.01315    0.00394   -0.07480
 23 Cu    0.00191    0.00318   -0.00020
 24 Cu    0.00235    0.00461   -0.00107
 25 Cu    0.00097    0.00560   -0.00546
 26 Cu    0.00287    0.00266   -0.00080
 27 Cu    0.00325    0.00514   -0.00078
 28 Cu    0.00491    0.00547   -0.00041
 29 Cu   -0.00089    0.01227   -0.00334
 30 Cu   -0.00005    0.00058    0.04763
 31 Cu    0.00400   -0.00051    0.04503
 32 Cu    0.01936    0.00233   -0.07781
 33 Cu    0.01211   -0.03060   -0.09151
 34 Cu    0.00289    0.00236   -0.00010
 35 Cu    0.00142    0.00091    0.00199
 36 Cu    0.00219    0.00731   -0.00238
 37 Cu   -0.00002    0.01240    0.01755
 38 Cu   -0.00305    0.00467    0.04004
 39 Cu   -0.00124    0.00498    0.05264
 40 Cu    0.00178   -0.01174   -0.08720
 41 Cu    0.01882   -0.02003   -0.07837
 42 Cu    0.01716   -0.00353   -0.04746
 43 Cu    0.00272    0.00300   -0.00338
 44 Cu    0.00169    0.00285   -0.00050
 45 Cu    0.00348    0.00850    0.00037
 46 Cu    0.00299    0.00821   -0.00120
 47 Cu    0.00182    0.00739    0.00467
 48 H     0.04175   -0.00591    0.04044
 49 H    -0.20263   -0.04519   -0.08255
 50 H     0.03413    0.02195   -0.00194
 51 H    -0.00084    0.02390   -0.00016
 52 H    -0.00036    0.01592   -0.00492
 53 H     0.00764    0.00084    0.00712
 54 H    -0.00142   -0.00033   -0.00635
 55 H    -0.01071   -0.02470   -0.02106
 56 H     0.01931   -0.02319    0.01374
 57 H     0.00474    0.00438    0.00261
 58 H     0.00386    0.00211   -0.00356
 59 H     0.00207   -0.00155    0.00395
 60 H     0.00200    0.00084   -0.00149
 61 H     0.00452    0.00254   -0.00019
 62 H     0.00645    0.01222    0.00225
 63 H    -0.01058    0.01764   -0.00116
 64 H     0.00459    0.00926    0.00112
 65 H     0.00076    0.01028    0.00510
 66 O    -0.00705    0.04184    0.00668
 67 O    -0.00691   -0.00697    0.02193
 68 O    -0.00335   -0.01223    0.02090
 69 O     0.00924    0.09533   -0.00018
 70 O     0.00372    0.00113    0.00693
 71 O     0.00046   -0.00222    0.00042
 72 O     0.00363    0.00428    0.01181
 73 O     0.00227   -0.00620    0.00227

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162739    1.468392   14.202570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457823    3.679588   14.176371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763818    1.470230   14.204269    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027635    3.683290   14.184773    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320826    4.416396   16.334403    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053614    2.190717   16.355545    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732777    4.421222   16.253562    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480838    2.180194   16.278546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743223    5.917355   14.189441    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028772    8.136031   14.185315    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308188    5.893457   14.208836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593569    8.140829   14.177459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606567    6.632999   16.266736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316835    8.831803   16.287036    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031308    6.631935   16.299069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313901    1.454944   14.194149    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596454    3.684771   14.180841    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198524    4.424583   16.239572    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632700    2.174155   16.332665    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917099   14.179304    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458356    8.136215   14.175346    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752115    8.864548   16.261264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646636   16.288667    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177037    8.855101   16.255142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432004    1.883601   19.768360    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406464    2.958000   17.242391    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719262    2.581211   20.041320    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001446    4.639869   19.659922    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181205    4.492072   18.595191    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748443    3.984137   19.679917    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369412    4.911699   18.538565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770869    1.505132   20.276944    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662027    3.081265   20.311190    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373902    6.175984   19.673339    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356151    7.074454   18.574906    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097551    6.821742   20.125681    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023685    8.995730   19.653994    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200825    8.937454   18.580076    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810788    8.462972   19.710310    ( 0.0000,  0.0000,  0.0000)
  63 H      1.337976    9.378286   18.553701    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659091    5.889691   20.075206    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601825    7.615605   20.083662    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637891    2.730864   19.614867    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021499    4.580781   19.581813    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371783    0.385786   19.555534    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199663    2.317327   20.662424    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498064    7.022849   19.572107    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040352    8.898166   19.572066    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328709    4.860549   19.541548    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102380    6.762001   20.464263    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:22  -5.93   +inf  -270.402466    2             
iter:   2  22:04:26  -5.57  -3.79  -270.402518    2             
iter:   3  22:05:29  -6.51  -3.89  -270.401892    2             
iter:   4  22:06:32  -7.06  -4.97  -270.401903    2             
iter:   5  22:07:36  -8.05  -5.12  -270.401917    2             

Converged after 5 iterations.

Dipole moment: (38.449488, -3.477116, 0.072040) |e|*Ang

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

Kinetic:       -608.896443
Potential:     +455.772664
External:        +0.000000
XC:            -127.986501
Entropy (-ST):   -0.517532
Local:          +10.967129
--------------------------
Free energy:   -270.660683
Extrapolated:  -270.401917

Fermi level: -2.26568

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52593    0.23276
  0   296     -2.48980    0.22597
  0   297     -2.35176    0.17571
  0   298     -2.03194    0.02202

  1   295     -2.59910    0.24140
  1   296     -2.54467    0.23553
  1   297     -2.43666    0.21170
  1   298     -2.37365    0.18661



Forces in eV/Ang:
  0 Cu    0.00215   -0.00056    0.03699
  1 Cu   -0.00675   -0.00127    0.04728
  2 Cu   -0.00072   -0.00351    0.03856
  3 Cu    0.00372   -0.00070    0.02748
  4 Cu    0.00367   -0.02856   -0.08524
  5 Cu    0.01278    0.01671    0.04843
  6 Cu    0.00336   -0.03218   -0.04780
  7 Cu   -0.00178   -0.01205   -0.06553
  8 Cu   -0.00026    0.00262    0.00302
  9 Cu    0.00342    0.00174   -0.00210
 10 Cu    0.00367    0.00339    0.00346
 11 Cu   -0.00170    0.00303   -0.00813
 12 Cu   -0.00698    0.02645   -0.02146
 13 Cu   -0.00601    0.00761    0.00172
 14 Cu   -0.00304    0.00754   -0.00190
 15 Cu   -0.00288    0.00630    0.00360
 16 Cu   -0.00070    0.00258    0.04753
 17 Cu    0.00985   -0.00002    0.03850
 18 Cu    0.00552    0.00080    0.03587
 19 Cu   -0.00746   -0.00047    0.03995
 20 Cu   -0.00020   -0.05505   -0.02587
 21 Cu    0.01149    0.00257   -0.06530
 22 Cu   -0.01301    0.00428   -0.07432
 23 Cu    0.00155    0.00288   -0.00003
 24 Cu    0.00240    0.00478   -0.00060
 25 Cu    0.00136    0.00563   -0.00537
 26 Cu    0.00309    0.00227   -0.00034
 27 Cu    0.00361    0.00537   -0.00022
 28 Cu    0.00480    0.00584    0.00046
 29 Cu   -0.00102    0.01245   -0.00242
 30 Cu   -0.00009    0.00081    0.04718
 31 Cu    0.00394   -0.00063    0.04453
 32 Cu    0.01932    0.00200   -0.07780
 33 Cu    0.01245   -0.03031   -0.09141
 34 Cu    0.00244    0.00233    0.00061
 35 Cu    0.00143    0.00133    0.00234
 36 Cu    0.00244    0.00740   -0.00172
 37 Cu   -0.00017    0.01206    0.01836
 38 Cu   -0.00286    0.00456    0.03993
 39 Cu   -0.00135    0.00507    0.05259
 40 Cu    0.00169   -0.01204   -0.08673
 41 Cu    0.01858   -0.02019   -0.07804
 42 Cu    0.01710   -0.00347   -0.04705
 43 Cu    0.00268    0.00309   -0.00311
 44 Cu    0.00143    0.00267    0.00007
 45 Cu    0.00340    0.00888    0.00148
 46 Cu    0.00276    0.00846   -0.00048
 47 Cu    0.00205    0.00730    0.00560
 48 H     0.03530    0.00504    0.03823
 49 H    -0.20280   -0.04528   -0.08236
 50 H     0.02894    0.02213    0.00059
 51 H    -0.00133    0.02361    0.00019
 52 H    -0.00116    0.01601    0.00039
 53 H     0.00724    0.00091    0.00750
 54 H    -0.00144   -0.00045   -0.00286
 55 H    -0.00074   -0.00588   -0.01195
 56 H     0.00891   -0.00789    0.00704
 57 H     0.00499    0.00387    0.00279
 58 H     0.00418    0.00197   -0.00152
 59 H     0.00229   -0.00179    0.00391
 60 H     0.00148    0.00085   -0.00129
 61 H     0.00463    0.00266   -0.00037
 62 H     0.00359    0.00802    0.00320
 63 H    -0.01036    0.01710    0.00289
 64 H     0.00378    0.00742    0.00065
 65 H     0.00144    0.00875    0.00565
 66 O     0.00603    0.02989    0.00543
 67 O    -0.00594   -0.00649    0.01460
 68 O    -0.00039   -0.00674    0.01526
 69 O     0.00959    0.05713   -0.00225
 70 O     0.00311    0.00160    0.00422
 71 O     0.00150   -0.00110    0.00071
 72 O     0.00402    0.00502    0.00752
 73 O     0.00206   -0.00327    0.00204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162742    1.468393   14.202569    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457823    3.679593   14.176373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763825    1.470234   14.204280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027635    3.683293   14.184781    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320833    4.416396   16.334429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053609    2.190726   16.355567    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732778    4.421227   16.253580    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480852    2.180204   16.278573    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743222    5.917357   14.189447    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028768    8.136035   14.185321    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308185    5.893458   14.208838    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593566    8.140832   14.177462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606563    6.633010   16.266751    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316834    8.831815   16.287047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031304    6.631944   16.299069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313896    1.454946   14.194153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596450    3.684776   14.180838    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198523    4.424590   16.239590    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632717    2.174162   16.332659    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917103   14.179303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458362    8.136216   14.175347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752116    8.864561   16.261297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646647   16.288671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177039    8.855109   16.255158    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432130    1.883456   19.768259    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406496    2.957982   17.242412    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719377    2.581216   20.041275    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001484    4.639846   19.659918    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181250    4.491961   18.595170    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748481    3.984127   19.679889    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369463    4.911720   18.538515    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770841    1.504903   20.276872    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662209    3.081044   20.311321    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373917    6.175991   19.673362    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356186    7.074460   18.574883    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097557    6.821687   20.125670    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023718    8.995762   19.654028    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200850    8.937517   18.580085    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810828    8.463060   19.710313    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338062    9.378202   18.553599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659135    5.889699   20.075191    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601805    7.615627   20.083662    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637750    2.731070   19.614866    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021492    4.580508   19.581957    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371770    0.385701   19.555586    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199775    2.317820   20.662474    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498076    7.022835   19.572151    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040363    8.898139   19.572077    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328738    4.860545   19.541603    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102376    6.761912   20.464236    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:10:38  -5.53   +inf  -270.403111    3             
iter:   2  22:11:41  -5.29  -3.65  -270.403009    2             
iter:   3  22:12:45  -6.18  -3.77  -270.401902    2             
iter:   4  22:13:48  -6.44  -4.59  -270.401898    2             
iter:   5  22:14:51  -7.57  -4.89  -270.401922    2             

Converged after 5 iterations.

Dipole moment: (38.457963, -3.481166, 0.071740) |e|*Ang

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

Kinetic:       -608.913158
Potential:     +455.784078
External:        +0.000000
XC:            -127.980550
Entropy (-ST):   -0.517532
Local:          +10.966474
--------------------------
Free energy:   -270.660688
Extrapolated:  -270.401922

Fermi level: -2.26574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52600    0.23276
  0   296     -2.48987    0.22598
  0   297     -2.35183    0.17571
  0   298     -2.03199    0.02202

  1   295     -2.59914    0.24139
  1   296     -2.54473    0.23553
  1   297     -2.43677    0.21172
  1   298     -2.37372    0.18662



Forces in eV/Ang:
  0 Cu    0.00214   -0.00048    0.03744
  1 Cu   -0.00677   -0.00133    0.04774
  2 Cu   -0.00072   -0.00347    0.03904
  3 Cu    0.00376   -0.00074    0.02797
  4 Cu    0.00370   -0.02860   -0.08482
  5 Cu    0.01278    0.01670    0.04874
  6 Cu    0.00330   -0.03223   -0.04745
  7 Cu   -0.00178   -0.01202   -0.06513
  8 Cu   -0.00023    0.00255    0.00319
  9 Cu    0.00346    0.00167   -0.00177
 10 Cu    0.00364    0.00334    0.00372
 11 Cu   -0.00167    0.00293   -0.00774
 12 Cu   -0.00703    0.02659   -0.02176
 13 Cu   -0.00600    0.00755    0.00131
 14 Cu   -0.00294    0.00750   -0.00230
 15 Cu   -0.00275    0.00623    0.00307
 16 Cu   -0.00072    0.00254    0.04801
 17 Cu    0.00987    0.00005    0.03903
 18 Cu    0.00553    0.00072    0.03635
 19 Cu   -0.00745   -0.00043    0.04042
 20 Cu   -0.00012   -0.05502   -0.02552
 21 Cu    0.01150    0.00253   -0.06490
 22 Cu   -0.01298    0.00434   -0.07386
 23 Cu    0.00151    0.00289    0.00027
 24 Cu    0.00244    0.00481   -0.00023
 25 Cu    0.00145    0.00569   -0.00506
 26 Cu    0.00314    0.00225   -0.00005
 27 Cu    0.00362    0.00536   -0.00054
 28 Cu    0.00471    0.00576    0.00006
 29 Cu   -0.00094    0.01248   -0.00262
 30 Cu   -0.00008    0.00087    0.04764
 31 Cu    0.00392   -0.00070    0.04497
 32 Cu    0.01931    0.00195   -0.07745
 33 Cu    0.01247   -0.03032   -0.09105
 34 Cu    0.00244    0.00234    0.00095
 35 Cu    0.00140    0.00131    0.00273
 36 Cu    0.00238    0.00748   -0.00218
 37 Cu   -0.00042    0.01208    0.01784
 38 Cu   -0.00285    0.00454    0.04045
 39 Cu   -0.00138    0.00514    0.05307
 40 Cu    0.00167   -0.01201   -0.08631
 41 Cu    0.01853   -0.02016   -0.07765
 42 Cu    0.01706   -0.00347   -0.04666
 43 Cu    0.00263    0.00315   -0.00278
 44 Cu    0.00135    0.00270    0.00041
 45 Cu    0.00341    0.00882    0.00103
 46 Cu    0.00271    0.00850   -0.00079
 47 Cu    0.00211    0.00710    0.00506
 48 H     0.02740    0.01818    0.03545
 49 H    -0.20283   -0.04526   -0.08246
 50 H     0.02211    0.02314    0.00365
 51 H    -0.00218    0.02308    0.00085
 52 H    -0.00197    0.01579    0.00638
 53 H     0.00657    0.00117    0.00798
 54 H    -0.00147   -0.00054    0.00101
 55 H     0.01080    0.01686   -0.00142
 56 H    -0.00322    0.01123   -0.00071
 57 H     0.00525    0.00334    0.00306
 58 H     0.00459    0.00180    0.00068
 59 H     0.00240   -0.00224    0.00387
 60 H     0.00092    0.00068   -0.00111
 61 H     0.00470    0.00272   -0.00063
 62 H     0.00023    0.00283    0.00446
 63 H    -0.01002    0.01601    0.00771
 64 H     0.00305    0.00535    0.00030
 65 H     0.00229    0.00664    0.00621
 66 O     0.01634    0.02035    0.00402
 67 O    -0.00575   -0.00736    0.00875
 68 O     0.00181   -0.00251    0.01215
 69 O     0.00980    0.02649   -0.00376
 70 O     0.00267    0.00188    0.00258
 71 O     0.00263    0.00076    0.00199
 72 O     0.00463    0.00536    0.00457
 73 O     0.00191   -0.00165    0.00168

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162746    1.468394   14.202571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457823    3.679600   14.176377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763836    1.470240   14.204298    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027634    3.683298   14.184796    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320844    4.416396   16.334466    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053600    2.190737   16.355599    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732779    4.421234   16.253608    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480873    2.180217   16.278615    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917359   14.189458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028764    8.136042   14.185333    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308182    5.893460   14.208843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593561    8.140834   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606559    6.633026   16.266772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316832    8.831834   16.287066    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031298    6.631956   16.299069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313887    1.454951   14.194162    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596444    3.684783   14.180837    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198523    4.424599   16.239617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632740    2.174171   16.332652    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917109   14.179303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458368    8.136219   14.175352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752118    8.864580   16.261345    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646664   16.288678    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177041    8.855120   16.255181    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432262    1.883328   19.768096    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406544    2.957957   17.242442    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719502    2.581227   20.041228    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001534    4.639811   19.659916    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181308    4.491800   18.595179    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748532    3.984114   19.679852    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369537    4.911750   18.538467    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770875    1.504718   20.276835    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662393    3.080847   20.311461    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373941    6.176000   19.673398    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356239    7.074467   18.574864    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097566    6.821606   20.125653    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023762    8.995807   19.654077    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200888    8.937608   18.580097    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810864    8.463154   19.710326    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338189    9.378077   18.553482    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659193    5.889698   20.075168    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601783    7.615648   20.083665    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637614    2.731304   19.614856    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021483    4.580112   19.582125    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371765    0.385609   19.555638    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199938    2.318319   20.662538    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498088    7.022818   19.572202    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040389    8.898114   19.572102    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328783    4.860541   19.541662    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102369    6.761799   20.464196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:43  -5.32   +inf  -270.404212    2             
iter:   2  22:18:47  -5.02  -3.52  -270.403872    2             
iter:   3  22:19:50  -5.94  -3.62  -270.401858    2             
iter:   4  22:20:54  -6.43  -4.71  -270.401845    2             
iter:   5  22:21:57  -7.48  -4.88  -270.401862    2             

Converged after 5 iterations.

Dipole moment: (38.466454, -3.486711, 0.071903) |e|*Ang

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

Kinetic:       -608.897274
Potential:     +455.765305
External:        +0.000000
XC:            -127.977914
Entropy (-ST):   -0.517548
Local:          +10.966796
--------------------------
Free energy:   -270.660636
Extrapolated:  -270.401862

Fermi level: -2.26591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52620    0.23276
  0   296     -2.49006    0.22598
  0   297     -2.35202    0.17572
  0   298     -2.03212    0.02201

  1   295     -2.59930    0.24139
  1   296     -2.54489    0.23553
  1   297     -2.43689    0.21170
  1   298     -2.37385    0.18660



Forces in eV/Ang:
  0 Cu    0.00211   -0.00041    0.03666
  1 Cu   -0.00685   -0.00135    0.04697
  2 Cu   -0.00067   -0.00345    0.03826
  3 Cu    0.00383   -0.00076    0.02719
  4 Cu    0.00371   -0.02856   -0.08533
  5 Cu    0.01287    0.01669    0.04824
  6 Cu    0.00318   -0.03216   -0.04795
  7 Cu   -0.00186   -0.01199   -0.06570
  8 Cu   -0.00017    0.00261    0.00290
  9 Cu    0.00353    0.00173   -0.00221
 10 Cu    0.00361    0.00343    0.00326
 11 Cu   -0.00180    0.00297   -0.00821
 12 Cu   -0.00711    0.02618   -0.02262
 13 Cu   -0.00559    0.00765    0.00058
 14 Cu   -0.00296    0.00750   -0.00342
 15 Cu   -0.00276    0.00606    0.00190
 16 Cu   -0.00076    0.00247    0.04732
 17 Cu    0.00992    0.00007    0.03837
 18 Cu    0.00550    0.00063    0.03564
 19 Cu   -0.00748   -0.00042    0.03976
 20 Cu   -0.00011   -0.05507   -0.02590
 21 Cu    0.01141    0.00250   -0.06527
 22 Cu   -0.01293    0.00443   -0.07430
 23 Cu    0.00145    0.00288   -0.00034
 24 Cu    0.00241    0.00477   -0.00077
 25 Cu    0.00149    0.00564   -0.00549
 26 Cu    0.00321    0.00217   -0.00058
 27 Cu    0.00367    0.00531   -0.00186
 28 Cu    0.00467    0.00571   -0.00096
 29 Cu   -0.00088    0.01244   -0.00373
 30 Cu   -0.00010    0.00092    0.04689
 31 Cu    0.00392   -0.00073    0.04412
 32 Cu    0.01932    0.00190   -0.07800
 33 Cu    0.01257   -0.03022   -0.09161
 34 Cu    0.00241    0.00233    0.00053
 35 Cu    0.00146    0.00143    0.00231
 36 Cu    0.00249    0.00755   -0.00341
 37 Cu   -0.00084    0.01221    0.01734
 38 Cu   -0.00278    0.00451    0.03976
 39 Cu   -0.00140    0.00513    0.05241
 40 Cu    0.00169   -0.01208   -0.08680
 41 Cu    0.01850   -0.02020   -0.07820
 42 Cu    0.01707   -0.00344   -0.04702
 43 Cu    0.00267    0.00319   -0.00329
 44 Cu    0.00132    0.00258   -0.00009
 45 Cu    0.00339    0.00885   -0.00030
 46 Cu    0.00267    0.00843   -0.00190
 47 Cu    0.00213    0.00713    0.00391
 48 H     0.01933    0.03203    0.03242
 49 H    -0.20285   -0.04526   -0.08259
 50 H     0.01550    0.02351    0.00688
 51 H    -0.00342    0.02233    0.00136
 52 H    -0.00285    0.01539    0.01231
 53 H     0.00604    0.00126    0.00844
 54 H    -0.00142   -0.00066    0.00521
 55 H     0.02254    0.03837    0.00930
 56 H    -0.01543    0.02921   -0.00859
 57 H     0.00556    0.00273    0.00328
 58 H     0.00498    0.00166    0.00305
 59 H     0.00257   -0.00252    0.00379
 60 H     0.00053    0.00067   -0.00077
 61 H     0.00484    0.00289   -0.00039
 62 H    -0.00345   -0.00257    0.00573
 63 H    -0.00963    0.01514    0.01299
 64 H     0.00207    0.00299   -0.00018
 65 H     0.00331    0.00441    0.00691
 66 O     0.03356    0.00512    0.00240
 67 O    -0.00450   -0.00821    0.00064
 68 O     0.00561    0.00441    0.00631
 69 O     0.01067   -0.02159   -0.00595
 70 O     0.00191    0.00261    0.00054
 71 O     0.00384    0.00257    0.00361
 72 O     0.00554    0.00629    0.00015
 73 O     0.00162    0.00175    0.00152

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162746    1.468394   14.202571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457823    3.679600   14.176377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763836    1.470241   14.204299    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027633    3.683298   14.184796    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320845    4.416396   16.334468    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053600    2.190737   16.355600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732779    4.421234   16.253609    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480874    2.180218   16.278617    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917359   14.189458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028764    8.136042   14.185334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308182    5.893460   14.208843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593561    8.140834   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606558    6.633026   16.266772    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316832    8.831835   16.287066    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031298    6.631957   16.299069    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313886    1.454951   14.194162    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596443    3.684784   14.180837    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198523    4.424600   16.239617    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632741    2.174171   16.332652    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917110   14.179303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458369    8.136219   14.175352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752119    8.864581   16.261347    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646665   16.288677    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177042    8.855121   16.255182    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432260    1.883337   19.768084    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406547    2.957955   17.242444    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719501    2.581228   20.041229    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001536    4.639808   19.659916    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181310    4.491791   18.595187    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748535    3.984113   19.679851    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369541    4.911751   18.538470    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770891    1.504734   20.276846    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662389    3.080858   20.311460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373943    6.176000   19.673400    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356242    7.074468   18.574866    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097567    6.821601   20.125653    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023764    8.995810   19.654080    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200890    8.937613   18.580097    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810862    8.463153   19.710328    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338197    9.378069   18.553481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659195    5.889696   20.075166    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601783    7.615646   20.083666    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637623    2.731302   19.614853    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021483    4.580089   19.582125    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371768    0.385611   19.555635    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199947    2.318298   20.662539    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498088    7.022818   19.572202    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040392    8.898115   19.572105    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328787    4.860541   19.541660    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102368    6.761796   20.464194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:46  -5.76   +inf  -270.402213    2             
iter:   2  22:26:49  -5.89  -3.96  -270.402210    2             
iter:   3  22:27:53  -6.74  -4.06  -270.401878    2             
iter:   4  22:28:56  -6.54  -4.89  -270.401852    2             
iter:   5  22:29:59  -8.04  -5.25  -270.401856    2             

Converged after 5 iterations.

Dipole moment: (38.466344, -3.486183, 0.071745) |e|*Ang

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

Kinetic:       -608.850160
Potential:     +455.721555
External:        +0.000000
XC:            -127.983859
Entropy (-ST):   -0.517555
Local:          +10.969386
--------------------------
Free energy:   -270.660634
Extrapolated:  -270.401856

Fermi level: -2.26606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52637    0.23277
  0   296     -2.49019    0.22598
  0   297     -2.35218    0.17573
  0   298     -2.03225    0.02200

  1   295     -2.59945    0.24139
  1   296     -2.54503    0.23553
  1   297     -2.43702    0.21170
  1   298     -2.37400    0.18659



Forces in eV/Ang:
  0 Cu    0.00225   -0.00105    0.03737
  1 Cu   -0.00635   -0.00125    0.04767
  2 Cu   -0.00088   -0.00363    0.03885
  3 Cu    0.00326   -0.00061    0.02797
  4 Cu    0.00352   -0.02878   -0.08556
  5 Cu    0.01267    0.01676    0.04833
  6 Cu    0.00386   -0.03244   -0.04827
  7 Cu   -0.00169   -0.01231   -0.06589
  8 Cu   -0.00053    0.00288    0.00230
  9 Cu    0.00295    0.00129   -0.00268
 10 Cu    0.00324    0.00319    0.00239
 11 Cu   -0.00136    0.00316   -0.00865
 12 Cu   -0.00684    0.02609   -0.02284
 13 Cu   -0.00459    0.00822    0.00016
 14 Cu   -0.00282    0.00833   -0.00394
 15 Cu   -0.00368    0.00624    0.00090
 16 Cu   -0.00042    0.00286    0.04743
 17 Cu    0.00968   -0.00022    0.03816
 18 Cu    0.00549    0.00131    0.03578
 19 Cu   -0.00742   -0.00051    0.03997
 20 Cu   -0.00065   -0.05477   -0.02650
 21 Cu    0.01154    0.00281   -0.06596
 22 Cu   -0.01320    0.00390   -0.07522
 23 Cu    0.00196    0.00325   -0.00043
 24 Cu    0.00233    0.00468   -0.00134
 25 Cu    0.00098    0.00561   -0.00537
 26 Cu    0.00296    0.00292   -0.00092
 27 Cu    0.00314    0.00507   -0.00184
 28 Cu    0.00486    0.00527   -0.00160
 29 Cu   -0.00079    0.01224   -0.00405
 30 Cu   -0.00003    0.00052    0.04749
 31 Cu    0.00400   -0.00050    0.04488
 32 Cu    0.01934    0.00238   -0.07807
 33 Cu    0.01207   -0.03073   -0.09177
 34 Cu    0.00319    0.00232   -0.00033
 35 Cu    0.00159    0.00073    0.00207
 36 Cu    0.00196    0.00753   -0.00378
 37 Cu   -0.00060    0.01268    0.01661
 38 Cu   -0.00312    0.00471    0.03977
 39 Cu   -0.00122    0.00496    0.05238
 40 Cu    0.00180   -0.01156   -0.08754
 41 Cu    0.01893   -0.01993   -0.07873
 42 Cu    0.01723   -0.00354   -0.04780
 43 Cu    0.00266    0.00301   -0.00331
 44 Cu    0.00164    0.00313   -0.00064
 45 Cu    0.00345    0.00819   -0.00069
 46 Cu    0.00304    0.00835   -0.00208
 47 Cu    0.00193    0.00736    0.00361
 48 H     0.01920    0.03293    0.03318
 49 H    -0.20276   -0.04503   -0.08294
 50 H     0.01585    0.02193    0.00717
 51 H    -0.00371    0.02298    0.00083
 52 H    -0.00305    0.01703    0.01217
 53 H     0.00598    0.00119    0.00831
 54 H    -0.00190   -0.00067    0.00555
 55 H     0.02301    0.03768    0.01033
 56 H    -0.01673    0.02760   -0.00973
 57 H     0.00562    0.00233    0.00283
 58 H     0.00457    0.00158    0.00323
 59 H     0.00263   -0.00164    0.00376
 60 H     0.00055    0.00055   -0.00099
 61 H     0.00458    0.00224    0.00005
 62 H    -0.00383   -0.00303    0.00524
 63 H    -0.01048    0.01660    0.01382
 64 H     0.00095    0.00209   -0.00086
 65 H     0.00366    0.00433    0.00704
 66 O     0.04839   -0.00900    0.00445
 67 O    -0.00015   -0.00103   -0.00435
 68 O     0.00844    0.01284   -0.00344
 69 O     0.00978   -0.05967   -0.00866
 70 O     0.00057    0.00344   -0.00229
 71 O     0.00303   -0.00013    0.00068
 72 O     0.00369    0.00730   -0.00449
 73 O     0.00224    0.01015    0.00267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162747    1.468394   14.202571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457823    3.679601   14.176377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763837    1.470241   14.204300    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027633    3.683299   14.184798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320846    4.416396   16.334471    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053600    2.190739   16.355603    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732779    4.421235   16.253611    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480876    2.180219   16.278619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917359   14.189459    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028763    8.136043   14.185334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308182    5.893461   14.208843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593560    8.140834   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606558    6.633028   16.266773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316832    8.831837   16.287067    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031297    6.631958   16.299068    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313885    1.454951   14.194163    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596443    3.684784   14.180836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198523    4.424601   16.239619    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632744    2.174173   16.332650    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917110   14.179303    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458369    8.136219   14.175352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752119    8.864583   16.261351    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460926    6.646667   16.288677    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177042    8.855122   16.255183    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432256    1.883355   19.768060    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406552    2.957952   17.242447    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719500    2.581230   20.041232    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001539    4.639803   19.659917    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181314    4.491774   18.595202    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748539    3.984112   19.679847    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369548    4.911754   18.538474    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770922    1.504766   20.276867    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662379    3.080879   20.311456    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373946    6.175999   19.673404    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356249    7.074468   18.574869    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097568    6.821592   20.125651    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023767    8.995815   19.654086    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200894    8.937623   18.580099    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810858    8.463151   19.710332    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338210    9.378054   18.553481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659199    5.889690   20.075162    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601783    7.615643   20.083668    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637650    2.731289   19.614850    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021486    4.580049   19.582123    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371776    0.385620   19.555623    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199966    2.318233   20.662540    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498087    7.022817   19.572201    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040398    8.898115   19.572110    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328792    4.860543   19.541655    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102367    6.761795   20.464190    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:51  -6.94   +inf  -270.401884    2             
iter:   2  22:32:54  -6.57  -4.32  -270.401951    2             
iter:   3  22:33:58  -7.55  -4.38  -270.401861    2             

Converged after 3 iterations.

Dipole moment: (38.464559, -3.486691, 0.071702) |e|*Ang

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

Kinetic:       -608.889243
Potential:     +455.756643
External:        +0.000000
XC:            -127.980228
Entropy (-ST):   -0.517557
Local:          +10.969746
--------------------------
Free energy:   -270.660639
Extrapolated:  -270.401861

Fermi level: -2.26605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52637    0.23277
  0   296     -2.49018    0.22597
  0   297     -2.35216    0.17572
  0   298     -2.03224    0.02200

  1   295     -2.59945    0.24139
  1   296     -2.54502    0.23553
  1   297     -2.43701    0.21170
  1   298     -2.37399    0.18659



Forces in eV/Ang:
  0 Cu    0.00226   -0.00125    0.03753
  1 Cu   -0.00629   -0.00115    0.04783
  2 Cu   -0.00085   -0.00368    0.03901
  3 Cu    0.00314   -0.00051    0.02816
  4 Cu    0.00345   -0.02877   -0.08580
  5 Cu    0.01264    0.01680    0.04814
  6 Cu    0.00405   -0.03244   -0.04850
  7 Cu   -0.00169   -0.01239   -0.06609
  8 Cu   -0.00062    0.00301    0.00203
  9 Cu    0.00282    0.00122   -0.00279
 10 Cu    0.00317    0.00315    0.00216
 11 Cu   -0.00129    0.00322   -0.00882
 12 Cu   -0.00676    0.02647   -0.02213
 13 Cu   -0.00493    0.00812    0.00073
 14 Cu   -0.00296    0.00821   -0.00355
 15 Cu   -0.00374    0.00651    0.00140
 16 Cu   -0.00038    0.00300    0.04745
 17 Cu    0.00960   -0.00035    0.03808
 18 Cu    0.00549    0.00154    0.03583
 19 Cu   -0.00748   -0.00060    0.03999
 20 Cu   -0.00091   -0.05477   -0.02684
 21 Cu    0.01151    0.00290   -0.06633
 22 Cu   -0.01328    0.00372   -0.07568
 23 Cu    0.00209    0.00333   -0.00046
 24 Cu    0.00224    0.00458   -0.00150
 25 Cu    0.00076    0.00558   -0.00543
 26 Cu    0.00287    0.00309   -0.00098
 27 Cu    0.00307    0.00493   -0.00097
 28 Cu    0.00483    0.00514   -0.00109
 29 Cu   -0.00082    0.01221   -0.00345
 30 Cu   -0.00007    0.00038    0.04765
 31 Cu    0.00405   -0.00038    0.04510
 32 Cu    0.01939    0.00260   -0.07821
 33 Cu    0.01196   -0.03080   -0.09200
 34 Cu    0.00336    0.00236   -0.00061
 35 Cu    0.00166    0.00054    0.00191
 36 Cu    0.00198    0.00737   -0.00324
 37 Cu   -0.00042    0.01279    0.01672
 38 Cu   -0.00315    0.00476    0.03974
 39 Cu   -0.00109    0.00487    0.05237
 40 Cu    0.00192   -0.01151   -0.08793
 41 Cu    0.01904   -0.01996   -0.07902
 42 Cu    0.01732   -0.00357   -0.04816
 43 Cu    0.00279    0.00287   -0.00336
 44 Cu    0.00182    0.00315   -0.00078
 45 Cu    0.00345    0.00805   -0.00008
 46 Cu    0.00316    0.00828   -0.00139
 47 Cu    0.00196    0.00723    0.00408
 48 H     0.02015    0.03122    0.03339
 49 H    -0.20269   -0.04493   -0.08287
 50 H     0.01616    0.02273    0.00676
 51 H    -0.00377    0.02264    0.00105
 52 H    -0.00273    0.01643    0.01125
 53 H     0.00578    0.00126    0.00836
 54 H    -0.00187   -0.00060    0.00492
 55 H     0.02117    0.03467    0.00854
 56 H    -0.01459    0.02577   -0.00844
 57 H     0.00555    0.00250    0.00288
 58 H     0.00461    0.00160    0.00292
 59 H     0.00251   -0.00190    0.00380
 60 H     0.00059    0.00034   -0.00110
 61 H     0.00447    0.00219    0.00009
 62 H    -0.00312   -0.00245    0.00514
 63 H    -0.01029    0.01614    0.01319
 64 H     0.00149    0.00260   -0.00043
 65 H     0.00349    0.00432    0.00688
 66 O     0.04183   -0.00251    0.00325
 67 O    -0.00080   -0.00580   -0.00143
 68 O     0.00816    0.00811    0.00030
 69 O     0.01070   -0.04244   -0.00786
 70 O     0.00155    0.00316   -0.00123
 71 O     0.00253    0.00008    0.00075
 72 O     0.00425    0.00677   -0.00259
 73 O     0.00217    0.00658    0.00229

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162747    1.468394   14.202570    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457823    3.679602   14.176377    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763838    1.470242   14.204302    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027633    3.683300   14.184799    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320848    4.416395   16.334475    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053600    2.190741   16.355607    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732780    4.421237   16.253614    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480879    2.180222   16.278624    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917360   14.189460    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028763    8.136044   14.185335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308181    5.893461   14.208843    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593559    8.140835   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606557    6.633030   16.266775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316831    8.831840   16.287068    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031297    6.631960   16.299066    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313885    1.454952   14.194163    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596442    3.684785   14.180836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198522    4.424603   16.239621    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632747    2.174175   16.332648    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917111   14.179302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458371    8.136220   14.175352    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752119    8.864586   16.261357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646670   16.288676    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177042    8.855124   16.255185    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432251    1.883380   19.768025    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406559    2.957948   17.242451    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719499    2.581232   20.041235    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001544    4.639796   19.659918    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181320    4.491748   18.595224    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748545    3.984110   19.679843    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369560    4.911759   18.538481    ( 0.0000,  0.0000,  0.0000)
  55 H      4.770968    1.504811   20.276899    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662366    3.080908   20.311450    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373951    6.175998   19.673410    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356258    7.074469   18.574874    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097570    6.821579   20.125648    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023773    8.995822   19.654095    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200900    8.937637   18.580101    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810851    8.463148   19.710338    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338231    9.378032   18.553480    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659204    5.889681   20.075156    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601782    7.615639   20.083671    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637691    2.731270   19.614845    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021492    4.579988   19.582121    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371789    0.385633   19.555605    ( 0.0000,  0.0000,  0.0000)
  69 O      5.199994    2.318134   20.662541    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498085    7.022817   19.572200    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040405    8.898114   19.572115    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328801    4.860546   19.541646    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102366    6.761795   20.464184    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:06  -6.59   +inf  -270.401910    2             
iter:   2  22:40:09  -6.56  -4.27  -270.401966    2             
iter:   3  22:41:12  -7.35  -4.39  -270.401867    2             
iter:   4  22:42:15  -7.48  -5.12  -270.401864    2             

Converged after 4 iterations.

Dipole moment: (38.462408, -3.486767, 0.072008) |e|*Ang

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

Kinetic:       -608.839602
Potential:     +455.712290
External:        +0.000000
XC:            -127.985714
Entropy (-ST):   -0.517564
Local:          +10.969944
--------------------------
Free energy:   -270.660646
Extrapolated:  -270.401864

Fermi level: -2.26597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52630    0.23277
  0   296     -2.49011    0.22598
  0   297     -2.35209    0.17573
  0   298     -2.03215    0.02200

  1   295     -2.59937    0.24139
  1   296     -2.54494    0.23553
  1   297     -2.43690    0.21169
  1   298     -2.37390    0.18659



Forces in eV/Ang:
  0 Cu    0.00228   -0.00127    0.03721
  1 Cu   -0.00624   -0.00113    0.04755
  2 Cu   -0.00090   -0.00373    0.03869
  3 Cu    0.00313   -0.00049    0.02787
  4 Cu    0.00347   -0.02876   -0.08593
  5 Cu    0.01261    0.01683    0.04805
  6 Cu    0.00403   -0.03242   -0.04867
  7 Cu   -0.00167   -0.01236   -0.06628
  8 Cu   -0.00066    0.00304    0.00169
  9 Cu    0.00275    0.00126   -0.00324
 10 Cu    0.00315    0.00322    0.00167
 11 Cu   -0.00122    0.00326   -0.00922
 12 Cu   -0.00679    0.02620   -0.02289
 13 Cu   -0.00434    0.00836    0.00008
 14 Cu   -0.00292    0.00858   -0.00399
 15 Cu   -0.00406    0.00640    0.00081
 16 Cu   -0.00037    0.00301    0.04712
 17 Cu    0.00958   -0.00039    0.03775
 18 Cu    0.00552    0.00155    0.03548
 19 Cu   -0.00742   -0.00062    0.03962
 20 Cu   -0.00080   -0.05478   -0.02696
 21 Cu    0.01157    0.00286   -0.06652
 22 Cu   -0.01328    0.00373   -0.07579
 23 Cu    0.00206    0.00329   -0.00086
 24 Cu    0.00233    0.00457   -0.00196
 25 Cu    0.00090    0.00549   -0.00576
 26 Cu    0.00292    0.00302   -0.00144
 27 Cu    0.00309    0.00487   -0.00188
 28 Cu    0.00500    0.00512   -0.00165
 29 Cu   -0.00080    0.01199   -0.00399
 30 Cu   -0.00003    0.00036    0.04733
 31 Cu    0.00401   -0.00033    0.04478
 32 Cu    0.01939    0.00256   -0.07838
 33 Cu    0.01195   -0.03079   -0.09212
 34 Cu    0.00343    0.00240   -0.00103
 35 Cu    0.00166    0.00061    0.00160
 36 Cu    0.00195    0.00753   -0.00383
 37 Cu   -0.00056    0.01281    0.01656
 38 Cu   -0.00320    0.00478    0.03941
 39 Cu   -0.00113    0.00485    0.05202
 40 Cu    0.00182   -0.01152   -0.08807
 41 Cu    0.01904   -0.01996   -0.07922
 42 Cu    0.01727   -0.00360   -0.04829
 43 Cu    0.00268    0.00285   -0.00368
 44 Cu    0.00167    0.00313   -0.00121
 45 Cu    0.00343    0.00796   -0.00094
 46 Cu    0.00314    0.00803   -0.00198
 47 Cu    0.00179    0.00742    0.00347
 48 H     0.02138    0.02931    0.03372
 49 H    -0.20268   -0.04497   -0.08294
 50 H     0.01770    0.02212    0.00626
 51 H    -0.00359    0.02262    0.00084
 52 H    -0.00274    0.01646    0.01040
 53 H     0.00612    0.00116    0.00824
 54 H    -0.00179   -0.00061    0.00454
 55 H     0.01926    0.03012    0.00678
 56 H    -0.01228    0.02162   -0.00687
 57 H     0.00553    0.00259    0.00280
 58 H     0.00453    0.00164    0.00267
 59 H     0.00269   -0.00160    0.00368
 60 H     0.00079    0.00049   -0.00103
 61 H     0.00455    0.00225    0.00037
 62 H    -0.00279   -0.00161    0.00496
 63 H    -0.01036    0.01651    0.01246
 64 H     0.00134    0.00267   -0.00052
 65 H     0.00334    0.00486    0.00671
 66 O     0.04308   -0.00365    0.00386
 67 O    -0.00086   -0.00330   -0.00153
 68 O     0.00754    0.00955   -0.00027
 69 O     0.01024   -0.04265   -0.00749
 70 O     0.00101    0.00326   -0.00105
 71 O     0.00286   -0.00003    0.00124
 72 O     0.00433    0.00719   -0.00270
 73 O     0.00210    0.00769    0.00237

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162748    1.468395   14.202568    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457822    3.679603   14.176376    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763840    1.470243   14.204304    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027634    3.683301   14.184801    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320851    4.416394   16.334482    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053601    2.190745   16.355612    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732780    4.421240   16.253617    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480882    2.180225   16.278629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917361   14.189461    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028762    8.136045   14.185336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308179    5.893461   14.208844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593558    8.140837   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606555    6.633033   16.266777    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316831    8.831843   16.287069    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031296    6.631962   16.299064    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313884    1.454953   14.194162    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596441    3.684786   14.180834    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198521    4.424605   16.239624    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632752    2.174178   16.332644    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917112   14.179301    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458373    8.136221   14.175351    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752120    8.864589   16.261364    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646673   16.288675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177043    8.855127   16.255188    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432245    1.883413   19.767978    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406569    2.957942   17.242457    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719498    2.581235   20.041238    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001550    4.639786   19.659919    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181329    4.491714   18.595252    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748554    3.984108   19.679836    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369576    4.911765   18.538489    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771028    1.504866   20.276940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662351    3.080944   20.311445    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373957    6.175997   19.673418    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356271    7.074469   18.574881    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097573    6.821561   20.125644    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023780    8.995831   19.654107    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200908    8.937657   18.580105    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810843    8.463145   19.710345    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338259    9.378003   18.553478    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659211    5.889669   20.075147    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601782    7.615634   20.083674    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637747    2.731244   19.614838    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021500    4.579907   19.582117    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371807    0.385651   19.555579    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200031    2.318001   20.662542    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498083    7.022818   19.572198    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040415    8.898113   19.572123    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328812    4.860550   19.541634    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102365    6.761796   20.464176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:10  -6.88   +inf  -270.402003    2             
iter:   2  22:46:14  -6.58  -4.30  -270.401887    2             
iter:   3  22:47:17  -7.51  -4.40  -270.401878    2             

Converged after 3 iterations.

Dipole moment: (38.459287, -3.487013, 0.071944) |e|*Ang

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

Kinetic:       -608.904254
Potential:     +455.770554
External:        +0.000000
XC:            -127.979696
Entropy (-ST):   -0.517549
Local:          +10.970294
--------------------------
Free energy:   -270.660652
Extrapolated:  -270.401878

Fermi level: -2.26601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52632    0.23277
  0   296     -2.49015    0.22598
  0   297     -2.35213    0.17573
  0   298     -2.03222    0.02201

  1   295     -2.59941    0.24139
  1   296     -2.54499    0.23553
  1   297     -2.43696    0.21169
  1   298     -2.37394    0.18659



Forces in eV/Ang:
  0 Cu    0.00215   -0.00060    0.03681
  1 Cu   -0.00664   -0.00150    0.04705
  2 Cu   -0.00075   -0.00343    0.03830
  3 Cu    0.00353   -0.00086    0.02730
  4 Cu    0.00357   -0.02884   -0.08558
  5 Cu    0.01285    0.01663    0.04807
  6 Cu    0.00351   -0.03250   -0.04833
  7 Cu   -0.00187   -0.01225   -0.06598
  8 Cu   -0.00024    0.00262    0.00291
  9 Cu    0.00337    0.00131   -0.00237
 10 Cu    0.00340    0.00314    0.00308
 11 Cu   -0.00174    0.00295   -0.00842
 12 Cu   -0.00705    0.02594   -0.02249
 13 Cu   -0.00527    0.00772    0.00060
 14 Cu   -0.00287    0.00755   -0.00413
 15 Cu   -0.00292    0.00600    0.00130
 16 Cu   -0.00053    0.00255    0.04723
 17 Cu    0.00987    0.00010    0.03809
 18 Cu    0.00538    0.00088    0.03559
 19 Cu   -0.00750   -0.00026    0.03981
 20 Cu   -0.00050   -0.05472   -0.02628
 21 Cu    0.01134    0.00277   -0.06571
 22 Cu   -0.01301    0.00422   -0.07501
 23 Cu    0.00177    0.00329   -0.00046
 24 Cu    0.00222    0.00488   -0.00090
 25 Cu    0.00105    0.00581   -0.00540
 26 Cu    0.00306    0.00273   -0.00066
 27 Cu    0.00331    0.00545   -0.00181
 28 Cu    0.00454    0.00550   -0.00128
 29 Cu   -0.00079    0.01269   -0.00405
 30 Cu   -0.00006    0.00085    0.04699
 31 Cu    0.00402   -0.00081    0.04427
 32 Cu    0.01934    0.00210   -0.07827
 33 Cu    0.01237   -0.03065   -0.09196
 34 Cu    0.00271    0.00211    0.00020
 35 Cu    0.00157    0.00091    0.00227
 36 Cu    0.00228    0.00739   -0.00379
 37 Cu   -0.00085    0.01240    0.01687
 38 Cu   -0.00288    0.00450    0.03958
 39 Cu   -0.00133    0.00519    0.05231
 40 Cu    0.00186   -0.01164   -0.08731
 41 Cu    0.01871   -0.01989   -0.07855
 42 Cu    0.01723   -0.00340   -0.04752
 43 Cu    0.00280    0.00328   -0.00334
 44 Cu    0.00166    0.00302   -0.00025
 45 Cu    0.00350    0.00865   -0.00029
 46 Cu    0.00294    0.00881   -0.00206
 47 Cu    0.00220    0.00719    0.00379
 48 H     0.02322    0.02631    0.03418
 49 H    -0.20287   -0.04509   -0.08288
 50 H     0.01890    0.02211    0.00565
 51 H    -0.00373    0.02231    0.00087
 52 H    -0.00236    0.01588    0.00886
 53 H     0.00614    0.00106    0.00821
 54 H    -0.00177   -0.00053    0.00370
 55 H     0.01642    0.02422    0.00400
 56 H    -0.00907    0.01711   -0.00494
 57 H     0.00542    0.00281    0.00275
 58 H     0.00453    0.00170    0.00230
 59 H     0.00240   -0.00159    0.00376
 60 H     0.00093    0.00046   -0.00117
 61 H     0.00447    0.00231    0.00051
 62 H    -0.00185   -0.00041    0.00465
 63 H    -0.01018    0.01642    0.01156
 64 H     0.00182    0.00341   -0.00011
 65 H     0.00327    0.00498    0.00657
 66 O     0.03952   -0.00028    0.00353
 67 O    -0.00082   -0.00604   -0.00030
 68 O     0.00775    0.00713    0.00089
 69 O     0.01066   -0.03244   -0.00777
 70 O     0.00181    0.00301   -0.00092
 71 O     0.00227   -0.00011    0.00010
 72 O     0.00431    0.00688   -0.00212
 73 O     0.00206    0.00584    0.00226

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162749    1.468396   14.202567    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457821    3.679604   14.176376    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763842    1.470245   14.204306    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027634    3.683303   14.184803    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320854    4.416393   16.334490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053601    2.190749   16.355618    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732781    4.421243   16.253621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480886    2.180228   16.278636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917362   14.189462    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028760    8.136047   14.185337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308178    5.893462   14.208844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593557    8.140838   14.177471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606553    6.633037   16.266780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316831    8.831847   16.287070    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031294    6.631965   16.299060    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313883    1.454954   14.194162    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596440    3.684787   14.180833    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198521    4.424608   16.239628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632757    2.174181   16.332639    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917114   14.179300    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458375    8.136222   14.175350    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752120    8.864593   16.261373    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460927    6.646678   16.288674    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177044    8.855131   16.255191    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432240    1.883450   19.767920    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406582    2.957935   17.242464    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719499    2.581239   20.041242    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001557    4.639773   19.659921    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181340    4.491669   18.595286    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748565    3.984105   19.679828    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369595    4.911773   18.538498    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771100    1.504927   20.276987    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662337    3.080981   20.311441    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373965    6.175996   19.673428    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356287    7.074471   18.574888    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097576    6.821539   20.125639    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023789    8.995843   19.654121    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200919    8.937681   18.580110    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810833    8.463143   19.710354    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338294    9.377966   18.553474    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659221    5.889655   20.075137    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601782    7.615628   20.083679    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637816    2.731212   19.614830    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021511    4.579802   19.582114    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371829    0.385672   19.555547    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200079    2.317841   20.662543    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498081    7.022818   19.572195    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040427    8.898111   19.572131    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328825    4.860555   19.541620    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102363    6.761795   20.464165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:19  -6.48   +inf  -270.401878    2             
iter:   2  22:52:23  -7.50  -4.67  -270.401883    2             
iter:   3  22:53:26  -7.74  -4.89  -270.401865    2             

Converged after 3 iterations.

Dipole moment: (38.455163, -3.487529, 0.072408) |e|*Ang

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

Kinetic:       -608.734142
Potential:     +455.618233
External:        +0.000000
XC:            -127.997733
Entropy (-ST):   -0.517591
Local:          +10.970572
--------------------------
Free energy:   -270.660661
Extrapolated:  -270.401865

Fermi level: -2.26567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52604    0.23278
  0   296     -2.48981    0.22598
  0   297     -2.35180    0.17573
  0   298     -2.03179    0.02199

  1   295     -2.59906    0.24139
  1   296     -2.54463    0.23553
  1   297     -2.43658    0.21168
  1   298     -2.37358    0.18658



Forces in eV/Ang:
  0 Cu    0.00249   -0.00240    0.03818
  1 Cu   -0.00561   -0.00051    0.04868
  2 Cu   -0.00111   -0.00417    0.03969
  3 Cu    0.00250    0.00011    0.02915
  4 Cu    0.00331   -0.02859   -0.08631
  5 Cu    0.01225    0.01711    0.04803
  6 Cu    0.00492   -0.03224   -0.04904
  7 Cu   -0.00133   -0.01258   -0.06662
  8 Cu   -0.00142    0.00380    0.00048
  9 Cu    0.00181    0.00117   -0.00410
 10 Cu    0.00278    0.00336   -0.00000
 11 Cu   -0.00044    0.00372   -0.01013
 12 Cu   -0.00626    0.02663   -0.02294
 13 Cu   -0.00328    0.00924   -0.00022
 14 Cu   -0.00308    0.00979   -0.00407
 15 Cu   -0.00550    0.00724    0.00003
 16 Cu   -0.00013    0.00380    0.04754
 17 Cu    0.00908   -0.00118    0.03777
 18 Cu    0.00578    0.00267    0.03584
 19 Cu   -0.00731   -0.00127    0.03994
 20 Cu   -0.00134   -0.05491   -0.02792
 21 Cu    0.01190    0.00305   -0.06762
 22 Cu   -0.01372    0.00297   -0.07690
 23 Cu    0.00249    0.00331   -0.00119
 24 Cu    0.00250    0.00404   -0.00317
 25 Cu    0.00064    0.00502   -0.00599
 26 Cu    0.00274    0.00352   -0.00226
 27 Cu    0.00276    0.00387   -0.00161
 28 Cu    0.00558    0.00437   -0.00217
 29 Cu   -0.00067    0.01100   -0.00396
 30 Cu   -0.00003   -0.00045    0.04829
 31 Cu    0.00401    0.00040    0.04611
 32 Cu    0.01942    0.00335   -0.07845
 33 Cu    0.01121   -0.03094   -0.09229
 34 Cu    0.00460    0.00283   -0.00255
 35 Cu    0.00183    0.00012    0.00098
 36 Cu    0.00146    0.00764   -0.00395
 37 Cu   -0.00035    0.01374    0.01591
 38 Cu   -0.00368    0.00528    0.03977
 39 Cu   -0.00075    0.00425    0.05212
 40 Cu    0.00180   -0.01133   -0.08899
 41 Cu    0.01961   -0.02012   -0.08021
 42 Cu    0.01736   -0.00386   -0.04929
 43 Cu    0.00253    0.00217   -0.00384
 44 Cu    0.00170    0.00323   -0.00227
 45 Cu    0.00332    0.00683   -0.00159
 46 Cu    0.00333    0.00704   -0.00172
 47 Cu    0.00128    0.00736    0.00281
 48 H     0.02503    0.02340    0.03471
 49 H    -0.20241   -0.04465   -0.08307
 50 H     0.02116    0.02195    0.00473
 51 H    -0.00326    0.02215    0.00071
 52 H    -0.00223    0.01581    0.00758
 53 H     0.00647    0.00113    0.00800
 54 H    -0.00172   -0.00049    0.00288
 55 H     0.01323    0.01751    0.00110
 56 H    -0.00511    0.01133   -0.00231
 57 H     0.00539    0.00292    0.00260
 58 H     0.00444    0.00162    0.00172
 59 H     0.00286   -0.00140    0.00348
 60 H     0.00123    0.00040   -0.00111
 61 H     0.00448    0.00214    0.00100
 62 H    -0.00116    0.00069    0.00440
 63 H    -0.01028    0.01661    0.01018
 64 H     0.00171    0.00331   -0.00020
 65 H     0.00287    0.00574    0.00613
 66 O     0.03694    0.00244    0.00372
 67 O    -0.00080   -0.00470    0.00212
 68 O     0.00670    0.00583    0.00269
 69 O     0.01058   -0.02157   -0.00633
 70 O     0.00145    0.00316    0.00040
 71 O     0.00220   -0.00078    0.00132
 72 O     0.00449    0.00727   -0.00080
 73 O     0.00198    0.00556    0.00216

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162749    1.468398   14.202563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457819    3.679606   14.176374    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763844    1.470247   14.204307    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027635    3.683305   14.184804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320858    4.416392   16.334499    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053603    2.190755   16.355626    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732781    4.421248   16.253625    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480889    2.180234   16.278643    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917363   14.189463    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028759    8.136048   14.185336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308175    5.893462   14.208844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593554    8.140841   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606550    6.633041   16.266783    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316831    8.831852   16.287071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031293    6.631968   16.299056    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313883    1.454956   14.194160    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596439    3.684787   14.180830    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198519    4.424611   16.239632    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632765    2.174187   16.332633    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170985    5.917115   14.179298    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458378    8.136224   14.175348    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752121    8.864597   16.261383    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460928    6.646682   16.288673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177044    8.855135   16.255195    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432239    1.883490   19.767848    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406598    2.957926   17.242473    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719505    2.581242   20.041245    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001567    4.639756   19.659922    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181354    4.491614   18.595324    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748579    3.984101   19.679817    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369620    4.911783   18.538508    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771182    1.504988   20.277039    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662327    3.081015   20.311441    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373975    6.175995   19.673440    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356306    7.074472   18.574896    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097581    6.821512   20.125633    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023802    8.995858   19.654139    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200931    8.937712   18.580116    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810824    8.463142   19.710365    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338337    9.377921   18.553467    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659233    5.889637   20.075125    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601781    7.615621   20.083684    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637898    2.731178   19.614820    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021526    4.579673   19.582114    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371856    0.385696   19.555510    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200139    2.317661   20.662546    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498077    7.022818   19.572194    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040442    8.898107   19.572142    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328843    4.860562   19.541603    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102360    6.761794   20.464153    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:29  -5.44   +inf  -270.403235    2             
iter:   2  22:58:33  -5.49  -3.75  -270.402453    2             
iter:   3  22:59:36  -6.33  -3.88  -270.401975    2             
iter:   4  23:00:39  -6.34  -4.64  -270.401885    2             
iter:   5  23:01:43  -7.57  -4.99  -270.401874    2             

Converged after 5 iterations.

Dipole moment: (38.450707, -3.487724, 0.072152) |e|*Ang

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

Kinetic:       -608.895115
Potential:     +455.763456
External:        +0.000000
XC:            -127.981840
Entropy (-ST):   -0.517557
Local:          +10.970404
--------------------------
Free energy:   -270.660652
Extrapolated:  -270.401874

Fermi level: -2.26586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52619    0.23277
  0   296     -2.49000    0.22598
  0   297     -2.35198    0.17572
  0   298     -2.03205    0.02200

  1   295     -2.59926    0.24139
  1   296     -2.54484    0.23553
  1   297     -2.43680    0.21169
  1   298     -2.37378    0.18659



Forces in eV/Ang:
  0 Cu    0.00223   -0.00103    0.03701
  1 Cu   -0.00641   -0.00125    0.04735
  2 Cu   -0.00082   -0.00360    0.03855
  3 Cu    0.00329   -0.00062    0.02764
  4 Cu    0.00351   -0.02871   -0.08594
  5 Cu    0.01271    0.01677    0.04790
  6 Cu    0.00388   -0.03240   -0.04868
  7 Cu   -0.00172   -0.01230   -0.06631
  8 Cu   -0.00048    0.00289    0.00231
  9 Cu    0.00304    0.00129   -0.00275
 10 Cu    0.00326    0.00325    0.00249
 11 Cu   -0.00144    0.00310   -0.00876
 12 Cu   -0.00698    0.02623   -0.02249
 13 Cu   -0.00488    0.00801    0.00040
 14 Cu   -0.00281    0.00798   -0.00400
 15 Cu   -0.00339    0.00631    0.00097
 16 Cu   -0.00046    0.00284    0.04711
 17 Cu    0.00967   -0.00021    0.03787
 18 Cu    0.00549    0.00132    0.03553
 19 Cu   -0.00749   -0.00050    0.03960
 20 Cu   -0.00072   -0.05480   -0.02687
 21 Cu    0.01147    0.00282   -0.06635
 22 Cu   -0.01320    0.00387   -0.07567
 23 Cu    0.00195    0.00324   -0.00069
 24 Cu    0.00231    0.00470   -0.00132
 25 Cu    0.00098    0.00560   -0.00554
 26 Cu    0.00297    0.00288   -0.00097
 27 Cu    0.00315    0.00502   -0.00158
 28 Cu    0.00467    0.00520   -0.00137
 29 Cu   -0.00072    0.01230   -0.00366
 30 Cu   -0.00007    0.00054    0.04718
 31 Cu    0.00401   -0.00050    0.04460
 32 Cu    0.01935    0.00244   -0.07847
 33 Cu    0.01207   -0.03067   -0.09224
 34 Cu    0.00316    0.00234   -0.00042
 35 Cu    0.00162    0.00075    0.00194
 36 Cu    0.00202    0.00749   -0.00382
 37 Cu   -0.00083    0.01269    0.01663
 38 Cu   -0.00305    0.00468    0.03946
 39 Cu   -0.00115    0.00496    0.05211
 40 Cu    0.00184   -0.01162   -0.08794
 41 Cu    0.01893   -0.02002   -0.07911
 42 Cu    0.01727   -0.00354   -0.04818
 43 Cu    0.00271    0.00300   -0.00352
 44 Cu    0.00166    0.00308   -0.00060
 45 Cu    0.00352    0.00826   -0.00046
 46 Cu    0.00304    0.00844   -0.00179
 47 Cu    0.00204    0.00709    0.00353
 48 H     0.02752    0.01907    0.03566
 49 H    -0.20275   -0.04487   -0.08293
 50 H     0.02275    0.02188    0.00394
 51 H    -0.00343    0.02187    0.00078
 52 H    -0.00183    0.01533    0.00543
 53 H     0.00657    0.00105    0.00801
 54 H    -0.00173   -0.00041    0.00175
 55 H     0.00917    0.00980   -0.00274
 56 H    -0.00082    0.00544    0.00042
 57 H     0.00521    0.00325    0.00255
 58 H     0.00435    0.00171    0.00129
 59 H     0.00235   -0.00123    0.00364
 60 H     0.00132    0.00034   -0.00131
 61 H     0.00436    0.00214    0.00110
 62 H     0.00009    0.00239    0.00405
 63 H    -0.01023    0.01666    0.00911
 64 H     0.00226    0.00436    0.00042
 65 H     0.00285    0.00586    0.00594
 66 O     0.03044    0.00775    0.00428
 67 O    -0.00169   -0.00535    0.00376
 68 O     0.00567    0.00342    0.00467
 69 O     0.01013   -0.00212   -0.00616
 70 O     0.00238    0.00243    0.00041
 71 O     0.00175   -0.00060   -0.00038
 72 O     0.00410    0.00664    0.00015
 73 O     0.00191    0.00354    0.00228

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162749    1.468400   14.202560    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457817    3.679607   14.176372    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763847    1.470249   14.204309    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027636    3.683308   14.184806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320864    4.416391   16.334511    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053606    2.190762   16.355635    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732782    4.421254   16.253631    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480894    2.180240   16.278652    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743220    5.917365   14.189464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028757    8.136050   14.185336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308173    5.893462   14.208845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593552    8.140845   14.177469    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606546    6.633045   16.266788    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316831    8.831857   16.287072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031292    6.631971   16.299051    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313883    1.454958   14.194158    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596437    3.684788   14.180826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198517    4.424616   16.239637    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632773    2.174194   16.332625    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917117   14.179296    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458382    8.136227   14.175345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752122    8.864603   16.261396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460929    6.646688   16.288671    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177044    8.855141   16.255199    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432243    1.883528   19.767763    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406617    2.957915   17.242484    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719518    2.581246   20.041246    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001579    4.639735   19.659924    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181373    4.491546   18.595366    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748597    3.984096   19.679803    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369649    4.911796   18.538517    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771271    1.505041   20.277093    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662327    3.081038   20.311449    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373987    6.175994   19.673455    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356330    7.074474   18.574905    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097586    6.821479   20.125625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023817    8.995875   19.654161    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200947    8.937749   18.580126    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810814    8.463146   19.710377    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338390    9.377867   18.553455    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659248    5.889618   20.075111    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601779    7.615614   20.083689    ( 0.0000,  0.0000,  0.0000)
  66 O      7.637986    2.731146   19.614808    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021542    4.579514   19.582119    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371887    0.385721   19.555469    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200211    2.317481   20.662551    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498075    7.022817   19.572193    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040458    8.898101   19.572153    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328864    4.860569   19.541586    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102357    6.761789   20.464137    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:40  -6.88   +inf  -270.401925    2             
iter:   2  23:04:43  -6.97  -4.56  -270.401857    2             
iter:   3  23:05:46  -8.03  -4.51  -270.401860    2             

Converged after 3 iterations.

Dipole moment: (38.446126, -3.488467, 0.072752) |e|*Ang

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

Kinetic:       -608.711310
Potential:     +455.598581
External:        +0.000000
XC:            -128.001234
Entropy (-ST):   -0.517574
Local:          +10.970891
--------------------------
Free energy:   -270.660647
Extrapolated:  -270.401860

Fermi level: -2.26553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52588    0.23277
  0   296     -2.48970    0.22598
  0   297     -2.35169    0.17575
  0   298     -2.03169    0.02200

  1   295     -2.59892    0.24139
  1   296     -2.54451    0.23553
  1   297     -2.43645    0.21168
  1   298     -2.37344    0.18658



Forces in eV/Ang:
  0 Cu    0.00216   -0.00071    0.03658
  1 Cu   -0.00654   -0.00149    0.04678
  2 Cu   -0.00083   -0.00351    0.03802
  3 Cu    0.00341   -0.00085    0.02709
  4 Cu    0.00350   -0.02898   -0.08602
  5 Cu    0.01281    0.01664    0.04787
  6 Cu    0.00357   -0.03260   -0.04875
  7 Cu   -0.00191   -0.01233   -0.06636
  8 Cu   -0.00028    0.00268    0.00187
  9 Cu    0.00316    0.00133   -0.00339
 10 Cu    0.00323    0.00310    0.00167
 11 Cu   -0.00168    0.00309   -0.00947
 12 Cu   -0.00692    0.02557   -0.02394
 13 Cu   -0.00439    0.00806   -0.00075
 14 Cu   -0.00326    0.00815   -0.00566
 15 Cu   -0.00375    0.00604   -0.00024
 16 Cu   -0.00044    0.00261    0.04674
 17 Cu    0.00987    0.00005    0.03762
 18 Cu    0.00536    0.00098    0.03515
 19 Cu   -0.00742   -0.00025    0.03941
 20 Cu   -0.00053   -0.05460   -0.02671
 21 Cu    0.01135    0.00285   -0.06614
 22 Cu   -0.01301    0.00425   -0.07546
 23 Cu    0.00173    0.00341   -0.00141
 24 Cu    0.00224    0.00471   -0.00227
 25 Cu    0.00110    0.00575   -0.00625
 26 Cu    0.00315    0.00278   -0.00183
 27 Cu    0.00342    0.00528   -0.00368
 28 Cu    0.00502    0.00548   -0.00295
 29 Cu   -0.00083    0.01228   -0.00574
 30 Cu    0.00001    0.00075    0.04674
 31 Cu    0.00403   -0.00079    0.04393
 32 Cu    0.01942    0.00211   -0.07862
 33 Cu    0.01239   -0.03082   -0.09229
 34 Cu    0.00291    0.00209   -0.00089
 35 Cu    0.00172    0.00094    0.00149
 36 Cu    0.00252    0.00737   -0.00525
 37 Cu   -0.00089    0.01250    0.01615
 38 Cu   -0.00297    0.00453    0.03908
 39 Cu   -0.00141    0.00517    0.05183
 40 Cu    0.00186   -0.01144   -0.08790
 41 Cu    0.01873   -0.01973   -0.07900
 42 Cu    0.01721   -0.00339   -0.04799
 43 Cu    0.00282    0.00326   -0.00420
 44 Cu    0.00156    0.00300   -0.00141
 45 Cu    0.00329    0.00839   -0.00253
 46 Cu    0.00290    0.00825   -0.00364
 47 Cu    0.00189    0.00755    0.00190
 48 H     0.02950    0.01607    0.03597
 49 H    -0.20284   -0.04510   -0.08309
 50 H     0.02528    0.02155    0.00287
 51 H    -0.00284    0.02135    0.00063
 52 H    -0.00170    0.01469    0.00430
 53 H     0.00698    0.00093    0.00782
 54 H    -0.00157   -0.00043    0.00111
 55 H     0.00615    0.00281   -0.00570
 56 H     0.00311   -0.00054    0.00292
 57 H     0.00519    0.00345    0.00247
 58 H     0.00436    0.00181    0.00084
 59 H     0.00287   -0.00099    0.00339
 60 H     0.00168    0.00044   -0.00133
 61 H     0.00440    0.00230    0.00137
 62 H     0.00086    0.00364    0.00373
 63 H    -0.01010    0.01684    0.00736
 64 H     0.00226    0.00432    0.00046
 65 H     0.00239    0.00685    0.00546
 66 O     0.02907    0.01007    0.00357
 67 O    -0.00143   -0.00655    0.00589
 68 O     0.00544    0.00153    0.00595
 69 O     0.01075    0.00502   -0.00517
 70 O     0.00211    0.00287    0.00190
 71 O     0.00172   -0.00098    0.00095
 72 O     0.00481    0.00725    0.00148
 73 O     0.00200    0.00275    0.00218

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162750    1.468402   14.202555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457814    3.679610   14.176369    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763850    1.470252   14.204310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027637    3.683312   14.184808    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320871    4.416389   16.334525    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053609    2.190772   16.355645    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732783    4.421261   16.253635    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480900    2.180248   16.278662    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743220    5.917368   14.189465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028754    8.136053   14.185335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308169    5.893462   14.208844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593549    8.140849   14.177467    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606541    6.633052   16.266790    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316831    8.831865   16.287072    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031289    6.631977   16.299042    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313882    1.454961   14.194154    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596435    3.684790   14.180821    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198516    4.424621   16.239641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632785    2.174202   16.332614    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917120   14.179292    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458386    8.136230   14.175341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752123    8.864610   16.261411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460929    6.646696   16.288666    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177045    8.855148   16.255202    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432258    1.883563   19.767655    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406641    2.957900   17.242498    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719542    2.581250   20.041244    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001596    4.639707   19.659926    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181398    4.491454   18.595415    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748622    3.984089   19.679785    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369689    4.911812   18.538525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771374    1.505080   20.277150    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662345    3.081045   20.311470    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374002    6.175994   19.673473    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356361    7.074476   18.574914    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097594    6.821438   20.125614    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023838    8.995898   19.654189    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200966    8.937797   18.580139    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810806    8.463156   19.710391    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338459    9.377796   18.553434    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659269    5.889594   20.075094    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601776    7.615607   20.083694    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638089    2.731117   19.614792    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021563    4.579304   19.582134    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371926    0.385745   19.555421    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200306    2.317293   20.662560    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498072    7.022816   19.572196    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040479    8.898093   19.572167    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328892    4.860580   19.541567    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102353    6.761778   20.464116    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:45  -5.76   +inf  -270.402615    2             
iter:   2  23:10:48  -5.73  -3.85  -270.402140    2             
iter:   3  23:11:52  -6.49  -4.01  -270.401902    2             
iter:   4  23:12:55  -6.78  -4.63  -270.401863    2             
iter:   5  23:13:58  -7.89  -4.97  -270.401851    2             

Converged after 5 iterations.

Dipole moment: (38.440216, -3.489285, 0.072515) |e|*Ang

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

Kinetic:       -608.891423
Potential:     +455.761134
External:        +0.000000
XC:            -127.983370
Entropy (-ST):   -0.517557
Local:          +10.970586
--------------------------
Free energy:   -270.660630
Extrapolated:  -270.401851

Fermi level: -2.26567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52600    0.23277
  0   296     -2.48982    0.22598
  0   297     -2.35179    0.17573
  0   298     -2.03186    0.02200

  1   295     -2.59906    0.24139
  1   296     -2.54465    0.23553
  1   297     -2.43660    0.21168
  1   298     -2.37358    0.18658



Forces in eV/Ang:
  0 Cu    0.00219   -0.00090    0.03668
  1 Cu   -0.00648   -0.00121    0.04700
  2 Cu   -0.00079   -0.00355    0.03817
  3 Cu    0.00337   -0.00057    0.02726
  4 Cu    0.00355   -0.02859   -0.08591
  5 Cu    0.01278    0.01678    0.04794
  6 Cu    0.00370   -0.03226   -0.04865
  7 Cu   -0.00179   -0.01225   -0.06627
  8 Cu   -0.00033    0.00289    0.00251
  9 Cu    0.00323    0.00141   -0.00261
 10 Cu    0.00330    0.00334    0.00270
 11 Cu   -0.00160    0.00312   -0.00862
 12 Cu   -0.00715    0.02613   -0.02292
 13 Cu   -0.00490    0.00801    0.00004
 14 Cu   -0.00275    0.00795   -0.00462
 15 Cu   -0.00312    0.00622    0.00037
 16 Cu   -0.00049    0.00274    0.04692
 17 Cu    0.00977   -0.00022    0.03770
 18 Cu    0.00543    0.00116    0.03532
 19 Cu   -0.00750   -0.00056    0.03947
 20 Cu   -0.00064   -0.05494   -0.02671
 21 Cu    0.01140    0.00273   -0.06622
 22 Cu   -0.01312    0.00398   -0.07550
 23 Cu    0.00186    0.00313   -0.00069
 24 Cu    0.00230    0.00466   -0.00121
 25 Cu    0.00108    0.00556   -0.00544
 26 Cu    0.00305    0.00265   -0.00087
 27 Cu    0.00319    0.00501   -0.00222
 28 Cu    0.00454    0.00522   -0.00178
 29 Cu   -0.00071    0.01225   -0.00401
 30 Cu   -0.00006    0.00064    0.04683
 31 Cu    0.00401   -0.00049    0.04417
 32 Cu    0.01934    0.00237   -0.07851
 33 Cu    0.01220   -0.03049   -0.09226
 34 Cu    0.00291    0.00236   -0.00019
 35 Cu    0.00160    0.00097    0.00209
 36 Cu    0.00218    0.00759   -0.00451
 37 Cu   -0.00113    0.01267    0.01629
 38 Cu   -0.00297    0.00463    0.03926
 39 Cu   -0.00123    0.00491    0.05194
 40 Cu    0.00184   -0.01178   -0.08784
 41 Cu    0.01886   -0.02013   -0.07903
 42 Cu    0.01727   -0.00353   -0.04803
 43 Cu    0.00270    0.00304   -0.00343
 44 Cu    0.00160    0.00296   -0.00047
 45 Cu    0.00357    0.00831   -0.00099
 46 Cu    0.00302    0.00840   -0.00228
 47 Cu    0.00209    0.00698    0.00283
 48 H     0.03207    0.01152    0.03706
 49 H    -0.20286   -0.04486   -0.08300
 50 H     0.02682    0.02164    0.00213
 51 H    -0.00294    0.02106    0.00073
 52 H    -0.00125    0.01434    0.00201
 53 H     0.00710    0.00103    0.00782
 54 H    -0.00161   -0.00027   -0.00026
 55 H     0.00224   -0.00438   -0.00934
 56 H     0.00726   -0.00586    0.00563
 57 H     0.00500    0.00375    0.00237
 58 H     0.00422    0.00177    0.00033
 59 H     0.00229   -0.00085    0.00350
 60 H     0.00165    0.00025   -0.00148
 61 H     0.00430    0.00208    0.00151
 62 H     0.00218    0.00534    0.00342
 63 H    -0.01013    0.01680    0.00644
 64 H     0.00278    0.00532    0.00109
 65 H     0.00241    0.00669    0.00522
 66 O     0.02099    0.01621    0.00472
 67 O    -0.00275   -0.00577    0.00783
 68 O     0.00386   -0.00101    0.00889
 69 O     0.01004    0.02766   -0.00471
 70 O     0.00307    0.00193    0.00202
 71 O     0.00129   -0.00078   -0.00070
 72 O     0.00408    0.00642    0.00276
 73 O     0.00169    0.00059    0.00213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162751    1.468404   14.202549    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457812    3.679613   14.176366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763854    1.470255   14.204314    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027638    3.683316   14.184811    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320879    4.416385   16.334542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053612    2.190783   16.355659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732784    4.421270   16.253641    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480910    2.180258   16.278675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.917372   14.189466    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028751    8.136056   14.185335    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308165    5.893463   14.208844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593545    8.140854   14.177465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606536    6.633060   16.266793    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316830    8.831875   16.287071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031287    6.631983   16.299032    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313880    1.454964   14.194151    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596433    3.684792   14.180816    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198514    4.424628   16.239645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632798    2.174212   16.332600    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917123   14.179288    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458392    8.136233   14.175337    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752124    8.864620   16.261429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460930    6.646706   16.288660    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177046    8.855157   16.255205    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432287    1.883590   19.767522    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406673    2.957882   17.242515    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719583    2.581255   20.041237    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001618    4.639669   19.659928    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181431    4.491337   18.595467    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748653    3.984080   19.679762    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369739    4.911834   18.538531    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771485    1.505093   20.277205    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662387    3.081024   20.311510    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374021    6.175995   19.673496    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356399    7.074479   18.574924    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097602    6.821386   20.125600    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023866    8.995927   19.654223    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200991    8.937858   18.580157    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810801    8.463176   19.710407    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338546    9.377708   18.553401    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659297    5.889567   20.075073    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601771    7.615601   20.083699    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638195    2.731101   19.614774    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021588    4.579039   19.582161    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371969    0.385765   19.555370    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200425    2.317131   20.662574    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498071    7.022813   19.572202    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040503    8.898081   19.572184    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328926    4.860592   19.541549    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102347    6.761757   20.464090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:54  -6.62   +inf  -270.402025    2             
iter:   2  23:16:57  -6.30  -4.19  -270.401862    2             
iter:   3  23:18:01  -7.28  -4.21  -270.401823    2             
iter:   4  23:19:04  -7.96  -5.07  -270.401835    2             

Converged after 4 iterations.

Dipole moment: (38.434550, -3.490851, 0.072378) |e|*Ang

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

Kinetic:       -608.815652
Potential:     +455.693375
External:        +0.000000
XC:            -127.991516
Entropy (-ST):   -0.517553
Local:          +10.970734
--------------------------
Free energy:   -270.660611
Extrapolated:  -270.401835

Fermi level: -2.26551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52584    0.23277
  0   296     -2.48966    0.22598
  0   297     -2.35164    0.17573
  0   298     -2.03171    0.02201

  1   295     -2.59889    0.24139
  1   296     -2.54449    0.23553
  1   297     -2.43649    0.21170
  1   298     -2.37345    0.18659



Forces in eV/Ang:
  0 Cu    0.00225   -0.00115    0.03768
  1 Cu   -0.00629   -0.00108    0.04797
  2 Cu   -0.00091   -0.00370    0.03916
  3 Cu    0.00319   -0.00044    0.02828
  4 Cu    0.00350   -0.02865   -0.08544
  5 Cu    0.01265    0.01683    0.04838
  6 Cu    0.00390   -0.03225   -0.04823
  7 Cu   -0.00169   -0.01232   -0.06586
  8 Cu   -0.00056    0.00304    0.00196
  9 Cu    0.00289    0.00149   -0.00296
 10 Cu    0.00310    0.00331    0.00180
 11 Cu   -0.00135    0.00337   -0.00919
 12 Cu   -0.00684    0.02645   -0.02302
 13 Cu   -0.00453    0.00818    0.00012
 14 Cu   -0.00307    0.00845   -0.00412
 15 Cu   -0.00402    0.00651    0.00082
 16 Cu   -0.00037    0.00295    0.04775
 17 Cu    0.00966   -0.00039    0.03842
 18 Cu    0.00550    0.00143    0.03608
 19 Cu   -0.00739   -0.00066    0.04026
 20 Cu   -0.00070   -0.05490   -0.02647
 21 Cu    0.01156    0.00280   -0.06591
 22 Cu   -0.01324    0.00384   -0.07520
 23 Cu    0.00192    0.00309   -0.00096
 24 Cu    0.00241    0.00441   -0.00189
 25 Cu    0.00111    0.00547   -0.00581
 26 Cu    0.00307    0.00269   -0.00132
 27 Cu    0.00330    0.00476   -0.00195
 28 Cu    0.00509    0.00511   -0.00161
 29 Cu   -0.00071    0.01185   -0.00391
 30 Cu   -0.00000    0.00044    0.04780
 31 Cu    0.00401   -0.00034    0.04521
 32 Cu    0.01938    0.00247   -0.07804
 33 Cu    0.01203   -0.03058   -0.09176
 34 Cu    0.00337    0.00245   -0.00087
 35 Cu    0.00172    0.00093    0.00176
 36 Cu    0.00219    0.00754   -0.00393
 37 Cu   -0.00067    0.01273    0.01678
 38 Cu   -0.00316    0.00476    0.04004
 39 Cu   -0.00123    0.00482    0.05264
 40 Cu    0.00179   -0.01167   -0.08751
 41 Cu    0.01897   -0.02011   -0.07867
 42 Cu    0.01722   -0.00356   -0.04773
 43 Cu    0.00263    0.00281   -0.00360
 44 Cu    0.00148    0.00291   -0.00101
 45 Cu    0.00334    0.00794   -0.00107
 46 Cu    0.00293    0.00787   -0.00197
 47 Cu    0.00178    0.00718    0.00316
 48 H     0.03375    0.00894    0.03738
 49 H    -0.20279   -0.04481   -0.08299
 50 H     0.02903    0.02150    0.00117
 51 H    -0.00236    0.02039    0.00065
 52 H    -0.00115    0.01365    0.00111
 53 H     0.00751    0.00106    0.00763
 54 H    -0.00151   -0.00025   -0.00082
 55 H    -0.00000   -0.00955   -0.01159
 56 H     0.01026   -0.01007    0.00756
 57 H     0.00495    0.00395    0.00224
 58 H     0.00424    0.00178    0.00006
 59 H     0.00269   -0.00061    0.00325
 60 H     0.00191    0.00025   -0.00151
 61 H     0.00431    0.00213    0.00181
 62 H     0.00287    0.00635    0.00316
 63 H    -0.01003    0.01685    0.00506
 64 H     0.00279    0.00523    0.00122
 65 H     0.00207    0.00737    0.00472
 66 O     0.01827    0.01943    0.00382
 67 O    -0.00295   -0.00670    0.00910
 68 O     0.00339   -0.00320    0.01004
 69 O     0.01043    0.03693   -0.00373
 70 O     0.00288    0.00215    0.00252
 71 O     0.00141   -0.00082   -0.00012
 72 O     0.00465    0.00688    0.00345
 73 O     0.00174   -0.00050    0.00202

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162753    1.468408   14.202542    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457809    3.679617   14.176362    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763860    1.470260   14.204318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027639    3.683322   14.184815    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320889    4.416382   16.334564    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053616    2.190796   16.355675    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732785    4.421281   16.253648    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480920    2.180270   16.278690    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.917375   14.189467    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028747    8.136060   14.185334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308160    5.893464   14.208844    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593541    8.140860   14.177462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606529    6.633070   16.266797    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316830    8.831887   16.287071    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031284    6.631991   16.299019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313878    1.454968   14.194147    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596430    3.684795   14.180809    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198512    4.424637   16.239651    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632814    2.174224   16.332584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917127   14.179282    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458399    8.136237   14.175332    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752126    8.864631   16.261451    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460931    6.646718   16.288653    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177048    8.855167   16.255209    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432336    1.883602   19.767365    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406710    2.957859   17.242536    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719644    2.581260   20.041223    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001646    4.639621   19.659930    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181473    4.491191   18.595520    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748694    3.984070   19.679733    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369799    4.911860   18.538532    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771601    1.505068   20.277253    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662461    3.080966   20.311572    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374043    6.175998   19.673523    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356445    7.074484   18.574933    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097613    6.821325   20.125583    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023901    8.995962   19.654264    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201021    8.937932   18.580180    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810800    8.463209   19.710424    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338652    9.377601   18.553353    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659332    5.889536   20.075050    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601763    7.615595   20.083704    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638300    2.731103   19.614752    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021615    4.578714   19.582204    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372018    0.385777   19.555318    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200569    2.317013   20.662595    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498070    7.022808   19.572213    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040532    8.898067   19.572203    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328969    4.860607   19.541533    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102340    6.761724   20.464058    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:22:04  -6.84   +inf  -270.401809    2             
iter:   2  23:23:07  -6.89  -4.46  -270.401861    2             
iter:   3  23:24:10  -7.78  -4.49  -270.401812    2             

Converged after 3 iterations.

Dipole moment: (38.428858, -3.492404, 0.072436) |e|*Ang

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

Kinetic:       -608.915179
Potential:     +455.782490
External:        +0.000000
XC:            -127.981159
Entropy (-ST):   -0.517564
Local:          +10.970818
--------------------------
Free energy:   -270.660594
Extrapolated:  -270.401812

Fermi level: -2.26571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52603    0.23277
  0   296     -2.48984    0.22597
  0   297     -2.35184    0.17573
  0   298     -2.03186    0.02200

  1   295     -2.59913    0.24140
  1   296     -2.54471    0.23553
  1   297     -2.43666    0.21169
  1   298     -2.37360    0.18657



Forces in eV/Ang:
  0 Cu    0.00228   -0.00100    0.03653
  1 Cu   -0.00642   -0.00159    0.04687
  2 Cu   -0.00079   -0.00352    0.03804
  3 Cu    0.00331   -0.00094    0.02718
  4 Cu    0.00353   -0.02925   -0.08614
  5 Cu    0.01278    0.01669    0.04778
  6 Cu    0.00383   -0.03292   -0.04882
  7 Cu   -0.00175   -0.01241   -0.06635
  8 Cu   -0.00039    0.00251    0.00315
  9 Cu    0.00308    0.00069   -0.00183
 10 Cu    0.00311    0.00277    0.00331
 11 Cu   -0.00140    0.00249   -0.00792
 12 Cu   -0.00714    0.02635   -0.02225
 13 Cu   -0.00505    0.00722    0.00055
 14 Cu   -0.00270    0.00776   -0.00335
 15 Cu   -0.00339    0.00570    0.00123
 16 Cu   -0.00051    0.00280    0.04650
 17 Cu    0.00964    0.00012    0.03722
 18 Cu    0.00550    0.00124    0.03493
 19 Cu   -0.00754   -0.00017    0.03907
 20 Cu   -0.00083   -0.05427   -0.02711
 21 Cu    0.01143    0.00293   -0.06677
 22 Cu   -0.01322    0.00396   -0.07604
 23 Cu    0.00191    0.00355   -0.00005
 24 Cu    0.00230    0.00522   -0.00046
 25 Cu    0.00107    0.00592   -0.00476
 26 Cu    0.00306    0.00338   -0.00003
 27 Cu    0.00317    0.00541   -0.00106
 28 Cu    0.00455    0.00549   -0.00089
 29 Cu   -0.00072    0.01270   -0.00281
 30 Cu   -0.00014    0.00060    0.04674
 31 Cu    0.00401   -0.00084    0.04409
 32 Cu    0.01932    0.00242   -0.07856
 33 Cu    0.01207   -0.03119   -0.09240
 34 Cu    0.00316    0.00203    0.00057
 35 Cu    0.00161    0.00019    0.00293
 36 Cu    0.00206    0.00721   -0.00335
 37 Cu   -0.00098    0.01203    0.01706
 38 Cu   -0.00303    0.00462    0.03887
 39 Cu   -0.00107    0.00529    0.05153
 40 Cu    0.00191   -0.01105   -0.08819
 41 Cu    0.01897   -0.01950   -0.07937
 42 Cu    0.01734   -0.00345   -0.04851
 43 Cu    0.00270    0.00330   -0.00269
 44 Cu    0.00161    0.00373    0.00043
 45 Cu    0.00353    0.00833   -0.00030
 46 Cu    0.00312    0.00890   -0.00112
 47 Cu    0.00212    0.00719    0.00364
 48 H     0.03539    0.00631    0.03757
 49 H    -0.20277   -0.04485   -0.08301
 50 H     0.02981    0.02150    0.00083
 51 H    -0.00253    0.01959    0.00077
 52 H    -0.00077    0.01257   -0.00027
 53 H     0.00773    0.00103    0.00762
 54 H    -0.00135   -0.00010   -0.00174
 55 H    -0.00118   -0.01254   -0.01300
 56 H     0.01193   -0.01182    0.00862
 57 H     0.00489    0.00418    0.00219
 58 H     0.00426    0.00185   -0.00023
 59 H     0.00210   -0.00056    0.00333
 60 H     0.00169    0.00023   -0.00161
 61 H     0.00440    0.00224    0.00158
 62 H     0.00371    0.00746    0.00296
 63 H    -0.00968    0.01653    0.00451
 64 H     0.00341    0.00612    0.00188
 65 H     0.00224    0.00694    0.00459
 66 O     0.01428    0.02264    0.00359
 67 O    -0.00433   -0.00963    0.00944
 68 O     0.00327   -0.00536    0.01224
 69 O     0.01098    0.04761   -0.00375
 70 O     0.00381    0.00164    0.00242
 71 O     0.00151    0.00041   -0.00079
 72 O     0.00509    0.00633    0.00402
 73 O     0.00125   -0.00296    0.00164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162756    1.468411   14.202536    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457805    3.679620   14.176359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763866    1.470265   14.204325    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027640    3.683328   14.184821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320901    4.416378   16.334590    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053620    2.190811   16.355695    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732788    4.421293   16.253658    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480933    2.180284   16.278710    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.917380   14.189469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028742    8.136066   14.185336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308154    5.893465   14.208845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593536    8.140868   14.177462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606521    6.633083   16.266804    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316829    8.831902   16.287073    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031280    6.632001   16.299007    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313876    1.454973   14.194145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596426    3.684798   14.180803    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198510    4.424647   16.239660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632833    2.174238   16.332566    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170984    5.917133   14.179278    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458407    8.136244   14.175328    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752128    8.864645   16.261480    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460932    6.646733   16.288648    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177050    8.855180   16.255215    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432408    1.883593   19.767181    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406754    2.957832   17.242561    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719729    2.581265   20.041201    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001680    4.639559   19.659933    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181525    4.491013   18.595574    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748743    3.984057   19.679697    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369872    4.911893   18.538527    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771721    1.504999   20.277292    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662572    3.080866   20.311662    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374068    6.176003   19.673555    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356500    7.074489   18.574940    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097625    6.821253   20.125563    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023943    8.996003   19.654313    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201056    8.938020   18.580208    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810806    8.463257   19.710443    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338778    9.377473   18.553289    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659376    5.889502   20.075025    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601753    7.615590   20.083706    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638397    2.731132   19.614725    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021643    4.578318   19.582266    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372073    0.385776   19.555269    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200743    2.316964   20.662624    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498072    7.022801   19.572228    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040565    8.898052   19.572223    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329021    4.860624   19.541520    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102330    6.761673   20.464019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:27:59  -6.14   +inf  -270.401947    3             
iter:   2  23:29:02  -6.74  -4.29  -270.401874    2             
iter:   3  23:30:06  -7.16  -4.58  -270.401802    2             
iter:   4  23:31:09  -7.47  -4.68  -270.401794    2             

Converged after 4 iterations.

Dipole moment: (38.423901, -3.496313, 0.072754) |e|*Ang

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

Kinetic:       -608.766990
Potential:     +455.649335
External:        +0.000000
XC:            -127.995923
Entropy (-ST):   -0.517570
Local:          +10.970569
--------------------------
Free energy:   -270.660579
Extrapolated:  -270.401794

Fermi level: -2.26551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52584    0.23277
  0   296     -2.48966    0.22598
  0   297     -2.35165    0.17574
  0   298     -2.03166    0.02200

  1   295     -2.59890    0.24139
  1   296     -2.54449    0.23553
  1   297     -2.43644    0.21169
  1   298     -2.37340    0.18657



Forces in eV/Ang:
  0 Cu    0.00227   -0.00110    0.03685
  1 Cu   -0.00620   -0.00118    0.04718
  2 Cu   -0.00103   -0.00368    0.03837
  3 Cu    0.00312   -0.00055    0.02749
  4 Cu    0.00351   -0.02876   -0.08617
  5 Cu    0.01256    0.01684    0.04769
  6 Cu    0.00397   -0.03237   -0.04899
  7 Cu   -0.00160   -0.01233   -0.06664
  8 Cu   -0.00062    0.00300    0.00169
  9 Cu    0.00280    0.00148   -0.00319
 10 Cu    0.00298    0.00331    0.00132
 11 Cu   -0.00135    0.00335   -0.00963
 12 Cu   -0.00676    0.02647   -0.02273
 13 Cu   -0.00424    0.00826    0.00028
 14 Cu   -0.00324    0.00851   -0.00371
 15 Cu   -0.00429    0.00655    0.00069
 16 Cu   -0.00029    0.00290    0.04696
 17 Cu    0.00964   -0.00029    0.03768
 18 Cu    0.00551    0.00136    0.03524
 19 Cu   -0.00726   -0.00057    0.03950
 20 Cu   -0.00054   -0.05479   -0.02713
 21 Cu    0.01166    0.00281   -0.06660
 22 Cu   -0.01324    0.00392   -0.07593
 23 Cu    0.00180    0.00305   -0.00146
 24 Cu    0.00261    0.00443   -0.00238
 25 Cu    0.00140    0.00550   -0.00619
 26 Cu    0.00320    0.00267   -0.00174
 27 Cu    0.00349    0.00469   -0.00189
 28 Cu    0.00542    0.00502   -0.00157
 29 Cu   -0.00052    0.01162   -0.00352
 30 Cu    0.00010    0.00046    0.04702
 31 Cu    0.00398   -0.00046    0.04441
 32 Cu    0.01939    0.00242   -0.07882
 33 Cu    0.01195   -0.03072   -0.09248
 34 Cu    0.00353    0.00237   -0.00132
 35 Cu    0.00184    0.00097    0.00151
 36 Cu    0.00225    0.00761   -0.00376
 37 Cu   -0.00078    0.01274    0.01709
 38 Cu   -0.00326    0.00470    0.03924
 39 Cu   -0.00134    0.00491    0.05187
 40 Cu    0.00162   -0.01151   -0.08827
 41 Cu    0.01897   -0.01996   -0.07949
 42 Cu    0.01710   -0.00354   -0.04844
 43 Cu    0.00248    0.00288   -0.00387
 44 Cu    0.00117    0.00295   -0.00139
 45 Cu    0.00320    0.00787   -0.00136
 46 Cu    0.00264    0.00768   -0.00167
 47 Cu    0.00156    0.00707    0.00277
 48 H     0.03513    0.00684    0.03764
 49 H    -0.20286   -0.04470   -0.08296
 50 H     0.03093    0.02185    0.00040
 51 H    -0.00149    0.01887    0.00084
 52 H    -0.00097    0.01216    0.00038
 53 H     0.00806    0.00143    0.00757
 54 H    -0.00134   -0.00009   -0.00148
 55 H    -0.00047   -0.01128   -0.01239
 56 H     0.01178   -0.01088    0.00862
 57 H     0.00490    0.00420    0.00214
 58 H     0.00430    0.00172   -0.00005
 59 H     0.00289   -0.00040    0.00296
 60 H     0.00203    0.00004   -0.00158
 61 H     0.00439    0.00211    0.00177
 62 H     0.00352    0.00697    0.00312
 63 H    -0.00974    0.01648    0.00390
 64 H     0.00276    0.00473    0.00169
 65 H     0.00188    0.00733    0.00403
 66 O     0.01191    0.02538    0.00343
 67 O    -0.00430   -0.00672    0.01128
 68 O     0.00209   -0.00669    0.01360
 69 O     0.01073    0.05190   -0.00246
 70 O     0.00319    0.00189    0.00378
 71 O     0.00170   -0.00015    0.00113
 72 O     0.00471    0.00693    0.00547
 73 O     0.00148   -0.00301    0.00177

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162758    1.468415   14.202528    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457800    3.679625   14.176355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763873    1.470271   14.204331    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027642    3.683335   14.184827    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320915    4.416373   16.334623    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053625    2.190829   16.355720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732789    4.421309   16.253672    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480947    2.180300   16.278733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.917386   14.189471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028737    8.136073   14.185337    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308148    5.893467   14.208845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593530    8.140877   14.177460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606513    6.633097   16.266813    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316829    8.831919   16.287075    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031277    6.632011   16.298993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313874    1.454978   14.194140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596422    3.684801   14.180795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198507    4.424659   16.239671    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632856    2.174254   16.332545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170983    5.917139   14.179271    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458415    8.136251   14.175322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752130    8.864661   16.261512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460933    6.646750   16.288641    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177051    8.855194   16.255221    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432507    1.883562   19.766966    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406807    2.957799   17.242591    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719844    2.581271   20.041168    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001725    4.639481   19.659937    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181588    4.490794   18.595629    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748805    3.984044   19.679653    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369960    4.911933   18.538515    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771846    1.504879   20.277320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662728    3.080718   20.311783    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374097    6.176011   19.673592    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356565    7.074495   18.574947    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097640    6.821169   20.125537    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023994    8.996051   19.654370    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201098    8.938124   18.580244    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810818    8.463321   19.710465    ( 0.0000,  0.0000,  0.0000)
  63 H      1.338930    9.377322   18.553203    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659429    5.889463   20.074998    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601739    7.615586   20.083706    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638480    2.731198   19.614691    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021672    4.577845   19.582353    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372131    0.385757   19.555226    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200951    2.317003   20.662665    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498077    7.022791   19.572252    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040604    8.898034   19.572249    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329084    4.860645   19.541515    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102317    6.761600   20.463971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:56  -6.27   +inf  -270.402062    2             
iter:   2  23:33:59  -6.24  -4.08  -270.401851    2             
iter:   3  23:35:03  -7.02  -4.26  -270.401806    2             
iter:   4  23:36:06  -7.44  -4.75  -270.401790    2             

Converged after 4 iterations.

Dipole moment: (38.419842, -3.500004, 0.072408) |e|*Ang

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

Kinetic:       -608.965127
Potential:     +455.826222
External:        +0.000000
XC:            -127.974286
Entropy (-ST):   -0.517554
Local:          +10.970177
--------------------------
Free energy:   -270.660567
Extrapolated:  -270.401790

Fermi level: -2.26557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52589    0.23277
  0   296     -2.48971    0.22598
  0   297     -2.35170    0.17573
  0   298     -2.03174    0.02200

  1   295     -2.59896    0.24139
  1   296     -2.54457    0.23553
  1   297     -2.43657    0.21171
  1   298     -2.37348    0.18658



Forces in eV/Ang:
  0 Cu    0.00213   -0.00080    0.03673
  1 Cu   -0.00665   -0.00120    0.04698
  2 Cu   -0.00061   -0.00345    0.03815
  3 Cu    0.00347   -0.00055    0.02723
  4 Cu    0.00354   -0.02865   -0.08532
  5 Cu    0.01302    0.01682    0.04834
  6 Cu    0.00348   -0.03232   -0.04815
  7 Cu   -0.00201   -0.01223   -0.06565
  8 Cu   -0.00001    0.00275    0.00380
  9 Cu    0.00357    0.00130   -0.00116
 10 Cu    0.00318    0.00313    0.00398
 11 Cu   -0.00173    0.00295   -0.00721
 12 Cu   -0.00760    0.02671   -0.02301
 13 Cu   -0.00536    0.00731    0.00024
 14 Cu   -0.00252    0.00784   -0.00389
 15 Cu   -0.00288    0.00593    0.00090
 16 Cu   -0.00059    0.00267    0.04685
 17 Cu    0.00984   -0.00022    0.03761
 18 Cu    0.00537    0.00106    0.03530
 19 Cu   -0.00770   -0.00057    0.03951
 20 Cu   -0.00088   -0.05486   -0.02616
 21 Cu    0.01117    0.00270   -0.06564
 22 Cu   -0.01311    0.00395   -0.07505
 23 Cu    0.00186    0.00308    0.00046
 24 Cu    0.00212    0.00473    0.00030
 25 Cu    0.00098    0.00565   -0.00422
 26 Cu    0.00311    0.00261    0.00056
 27 Cu    0.00320    0.00503   -0.00167
 28 Cu    0.00417    0.00532   -0.00093
 29 Cu   -0.00083    0.01236   -0.00304
 30 Cu   -0.00017    0.00076    0.04682
 31 Cu    0.00409   -0.00047    0.04410
 32 Cu    0.01935    0.00242   -0.07807
 33 Cu    0.01240   -0.03052   -0.09193
 34 Cu    0.00267    0.00241    0.00124
 35 Cu    0.00152    0.00095    0.00349
 36 Cu    0.00237    0.00753   -0.00402
 37 Cu   -0.00131    0.01217    0.01700
 38 Cu   -0.00281    0.00455    0.03919
 39 Cu   -0.00110    0.00492    0.05194
 40 Cu    0.00210   -0.01169   -0.08731
 41 Cu    0.01884   -0.02009   -0.07844
 42 Cu    0.01746   -0.00354   -0.04762
 43 Cu    0.00283    0.00301   -0.00209
 44 Cu    0.00177    0.00314    0.00107
 45 Cu    0.00364    0.00825   -0.00071
 46 Cu    0.00330    0.00852   -0.00156
 47 Cu    0.00238    0.00686    0.00343
 48 H     0.03463    0.00769    0.03737
 49 H    -0.20296   -0.04465   -0.08311
 50 H     0.02940    0.02186    0.00106
 51 H    -0.00225    0.01797    0.00100
 52 H    -0.00089    0.01126   -0.00006
 53 H     0.00816    0.00152    0.00765
 54 H    -0.00125    0.00002   -0.00176
 55 H     0.00232   -0.00624   -0.01010
 56 H     0.00895   -0.00615    0.00675
 57 H     0.00498    0.00414    0.00209
 58 H     0.00426    0.00177   -0.00001
 59 H     0.00184   -0.00032    0.00318
 60 H     0.00133    0.00000   -0.00168
 61 H     0.00452    0.00213    0.00100
 62 H     0.00348    0.00670    0.00323
 63 H    -0.00951    0.01610    0.00518
 64 H     0.00316    0.00527    0.00229
 65 H     0.00258    0.00584    0.00421
 66 O     0.01136    0.02467    0.00341
 67 O    -0.00642   -0.00862    0.00881
 68 O     0.00260   -0.00620    0.01422
 69 O     0.01090    0.04826   -0.00371
 70 O     0.00397    0.00124    0.00263
 71 O     0.00224    0.00193    0.00028
 72 O     0.00492    0.00586    0.00487
 73 O     0.00114   -0.00377    0.00128

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162763    1.468420   14.202522    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457797    3.679631   14.176355    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763881    1.470278   14.204344    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027643    3.683343   14.184839    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320931    4.416369   16.334662    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053630    2.190848   16.355750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732793    4.421326   16.253689    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480967    2.180319   16.278761    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.917392   14.189476    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028730    8.136081   14.185342    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308141    5.893469   14.208850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593523    8.140886   14.177462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606502    6.633115   16.266824    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316827    8.831939   16.287079    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031272    6.632025   16.298979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313870    1.454984   14.194139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596417    3.684807   14.180790    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198504    4.424674   16.239684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632883    2.174272   16.332520    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170983    5.917147   14.179267    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458426    8.136260   14.175320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752133    8.864681   16.261553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460934    6.646771   16.288635    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177055    8.855210   16.255230    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432639    1.883506   19.766713    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406870    2.957760   17.242628    ( 0.0000,  0.0000,  0.0000)
  50 H      6.719992    2.581279   20.041125    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001780    4.639379   19.659942    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181665    4.490525   18.595684    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748882    3.984028   19.679600    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370066    4.911981   18.538494    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771986    1.504711   20.277343    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662928    3.080525   20.311938    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374132    6.176022   19.673635    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356642    7.074502   18.574952    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097656    6.821070   20.125505    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024054    8.996107   19.654437    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201149    8.938249   18.580286    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810839    8.463406   19.710488    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339111    9.377139   18.553095    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659495    5.889417   20.074968    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601723    7.615580   20.083703    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638543    2.731306   19.614650    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021696    4.577273   19.582464    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372195    0.385717   19.555192    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201201    2.317139   20.662716    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498085    7.022777   19.572283    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040651    8.898020   19.572280    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329159    4.860667   19.541515    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102300    6.761500   20.463912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:06  -6.06   +inf  -270.402140    2             
iter:   2  23:40:09  -5.77  -3.86  -270.402189    2             
iter:   3  23:41:12  -6.64  -4.01  -270.401767    2             
iter:   4  23:42:16  -7.72  -4.72  -270.401761    2             

Converged after 4 iterations.

Dipole moment: (38.417070, -3.506873, 0.072807) |e|*Ang

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

Kinetic:       -608.743591
Potential:     +455.625734
External:        +0.000000
XC:            -127.995214
Entropy (-ST):   -0.517581
Local:          +10.970100
--------------------------
Free energy:   -270.660551
Extrapolated:  -270.401761

Fermi level: -2.26552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52586    0.23277
  0   296     -2.48967    0.22598
  0   297     -2.35167    0.17574
  0   298     -2.03164    0.02199

  1   295     -2.59891    0.24139
  1   296     -2.54449    0.23553
  1   297     -2.43645    0.21169
  1   298     -2.37339    0.18656



Forces in eV/Ang:
  0 Cu    0.00238   -0.00149    0.03707
  1 Cu   -0.00597   -0.00117    0.04752
  2 Cu   -0.00114   -0.00390    0.03870
  3 Cu    0.00296   -0.00055    0.02788
  4 Cu    0.00349   -0.02881   -0.08664
  5 Cu    0.01239    0.01686    0.04727
  6 Cu    0.00425   -0.03239   -0.04951
  7 Cu   -0.00141   -0.01246   -0.06721
  8 Cu   -0.00089    0.00312    0.00128
  9 Cu    0.00239    0.00130   -0.00337
 10 Cu    0.00272    0.00328    0.00067
 11 Cu   -0.00109    0.00328   -0.01006
 12 Cu   -0.00648    0.02667   -0.02205
 13 Cu   -0.00381    0.00830    0.00066
 14 Cu   -0.00344    0.00872   -0.00294
 15 Cu   -0.00495    0.00659    0.00089
 16 Cu   -0.00023    0.00320    0.04711
 17 Cu    0.00945   -0.00037    0.03768
 18 Cu    0.00566    0.00174    0.03530
 19 Cu   -0.00715   -0.00058    0.03951
 20 Cu   -0.00060   -0.05475   -0.02785
 21 Cu    0.01185    0.00297   -0.06738
 22 Cu   -0.01338    0.00384   -0.07663
 23 Cu    0.00175    0.00315   -0.00184
 24 Cu    0.00282    0.00439   -0.00303
 25 Cu    0.00164    0.00551   -0.00645
 26 Cu    0.00331    0.00287   -0.00220
 27 Cu    0.00366    0.00447   -0.00112
 28 Cu    0.00576    0.00484   -0.00126
 29 Cu   -0.00033    0.01138   -0.00271
 30 Cu    0.00010    0.00014    0.04731
 31 Cu    0.00391   -0.00039    0.04488
 32 Cu    0.01938    0.00256   -0.07922
 33 Cu    0.01165   -0.03083   -0.09290
 34 Cu    0.00412    0.00236   -0.00194
 35 Cu    0.00207    0.00075    0.00122
 36 Cu    0.00208    0.00760   -0.00308
 37 Cu   -0.00074    0.01283    0.01761
 38 Cu   -0.00347    0.00495    0.03939
 39 Cu   -0.00127    0.00491    0.05187
 40 Cu    0.00151   -0.01135   -0.08891
 41 Cu    0.01914   -0.01994   -0.08028
 42 Cu    0.01704   -0.00349   -0.04909
 43 Cu    0.00231    0.00283   -0.00394
 44 Cu    0.00087    0.00307   -0.00183
 45 Cu    0.00302    0.00759   -0.00124
 46 Cu    0.00238    0.00745   -0.00087
 47 Cu    0.00139    0.00702    0.00286
 48 H     0.03143    0.01337    0.03626
 49 H    -0.20284   -0.04448   -0.08297
 50 H     0.02832    0.02258    0.00165
 51 H    -0.00131    0.01680    0.00122
 52 H    -0.00142    0.01047    0.00295
 53 H     0.00837    0.00209    0.00771
 54 H    -0.00122    0.00001   -0.00015
 55 H     0.00786    0.00390   -0.00515
 56 H     0.00390    0.00231    0.00357
 57 H     0.00509    0.00396    0.00212
 58 H     0.00449    0.00154    0.00093
 59 H     0.00295   -0.00040    0.00268
 60 H     0.00176   -0.00024   -0.00150
 61 H     0.00461    0.00209    0.00127
 62 H     0.00188    0.00400    0.00390
 63 H    -0.00937    0.01564    0.00608
 64 H     0.00211    0.00271    0.00180
 65 H     0.00236    0.00567    0.00377
 66 O     0.01429    0.02315    0.00210
 67 O    -0.00552   -0.00764    0.00902
 68 O     0.00288   -0.00627    0.01385
 69 O     0.01141    0.03575   -0.00284
 70 O     0.00297    0.00190    0.00377
 71 O     0.00286    0.00188    0.00345
 72 O     0.00495    0.00685    0.00527
 73 O     0.00134   -0.00315    0.00133

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162767    1.468426   14.202511    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457789    3.679638   14.176352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763890    1.470287   14.204354    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027645    3.683354   14.184849    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320952    4.416365   16.334713    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053638    2.190872   16.355788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732795    4.421348   16.253714    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480986    2.180343   16.278797    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743221    5.917399   14.189479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028724    8.136090   14.185343    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308134    5.893471   14.208851    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593516    8.140899   14.177460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606490    6.633134   16.266840    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316828    8.831963   16.287086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031268    6.632038   16.298966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313868    1.454993   14.194133    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596411    3.684813   14.180780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198500    4.424692   16.239704    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632915    2.174295   16.332494    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170981    5.917156   14.179261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458437    8.136270   14.175313    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752135    8.864703   16.261601    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460934    6.646794   16.288632    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177057    8.855230   16.255239    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432802    1.883436   19.766405    ( 0.0000,  0.0000,  0.0000)
  49 H      6.406947    2.957711   17.242673    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720181    2.581291   20.041069    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001852    4.639242   19.659949    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181760    4.490183   18.595751    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748980    3.984013   19.679535    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370197    4.912043   18.538466    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772166    1.504516   20.277376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663172    3.080301   20.312126    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374175    6.176038   19.673686    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356737    7.074510   18.574959    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097678    6.820951   20.125464    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024129    8.996174   19.654519    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201212    8.938402   18.580337    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810864    8.463507   19.710518    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339333    9.376915   18.552961    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659573    5.889354   20.074935    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601703    7.615570   20.083695    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638592    2.731467   19.614594    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021717    4.576569   19.582608    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372268    0.385649   19.555170    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201511    2.317361   20.662785    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498096    7.022758   19.572328    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040712    8.898009   19.572330    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329253    4.860696   19.541526    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102278    6.761364   20.463837    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:46:16  -6.00   +inf  -270.402417    2             
iter:   2  23:47:19  -5.74  -3.84  -270.401992    2             
iter:   3  23:48:23  -6.62  -3.99  -270.401761    2             
iter:   4  23:49:26  -7.59  -4.63  -270.401740    2             

Converged after 4 iterations.

Dipole moment: (38.415429, -3.514460, 0.072234) |e|*Ang

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

Kinetic:       -609.033816
Potential:     +455.883760
External:        +0.000000
XC:            -127.962826
Entropy (-ST):   -0.517556
Local:          +10.969920
--------------------------
Free energy:   -270.660518
Extrapolated:  -270.401740

Fermi level: -2.26578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52610    0.23277
  0   296     -2.48993    0.22598
  0   297     -2.35193    0.17574
  0   298     -2.03194    0.02200

  1   295     -2.59918    0.24139
  1   296     -2.54480    0.23554
  1   297     -2.43681    0.21172
  1   298     -2.37367    0.18657



Forces in eV/Ang:
  0 Cu    0.00209   -0.00059    0.03606
  1 Cu   -0.00680   -0.00119    0.04628
  2 Cu   -0.00056   -0.00335    0.03746
  3 Cu    0.00359   -0.00052    0.02649
  4 Cu    0.00359   -0.02857   -0.08506
  5 Cu    0.01319    0.01684    0.04840
  6 Cu    0.00321   -0.03223   -0.04803
  7 Cu   -0.00214   -0.01214   -0.06546
  8 Cu    0.00026    0.00263    0.00453
  9 Cu    0.00392    0.00136   -0.00039
 10 Cu    0.00317    0.00313    0.00470
 11 Cu   -0.00190    0.00287   -0.00646
 12 Cu   -0.00798    0.02687   -0.02331
 13 Cu   -0.00556    0.00690    0.00012
 14 Cu   -0.00235    0.00768   -0.00380
 15 Cu   -0.00264    0.00558    0.00102
 16 Cu   -0.00067    0.00249    0.04628
 17 Cu    0.00994   -0.00018    0.03711
 18 Cu    0.00530    0.00085    0.03476
 19 Cu   -0.00777   -0.00055    0.03896
 20 Cu   -0.00084   -0.05490   -0.02582
 21 Cu    0.01105    0.00260   -0.06528
 22 Cu   -0.01305    0.00407   -0.07477
 23 Cu    0.00178    0.00293    0.00092
 24 Cu    0.00212    0.00474    0.00108
 25 Cu    0.00109    0.00569   -0.00366
 26 Cu    0.00320    0.00233    0.00127
 27 Cu    0.00327    0.00521   -0.00177
 28 Cu    0.00400    0.00543   -0.00066
 29 Cu   -0.00083    0.01246   -0.00278
 30 Cu   -0.00019    0.00093    0.04613
 31 Cu    0.00410   -0.00050    0.04328
 32 Cu    0.01932    0.00231   -0.07801
 33 Cu    0.01260   -0.03035   -0.09192
 34 Cu    0.00239    0.00239    0.00217
 35 Cu    0.00144    0.00116    0.00420
 36 Cu    0.00256    0.00753   -0.00408
 37 Cu   -0.00155    0.01170    0.01735
 38 Cu   -0.00267    0.00444    0.03856
 39 Cu   -0.00113    0.00489    0.05146
 40 Cu    0.00214   -0.01178   -0.08702
 41 Cu    0.01876   -0.02018   -0.07817
 42 Cu    0.01751   -0.00354   -0.04737
 43 Cu    0.00283    0.00309   -0.00149
 44 Cu    0.00171    0.00309    0.00184
 45 Cu    0.00368    0.00837   -0.00074
 46 Cu    0.00334    0.00862   -0.00143
 47 Cu    0.00250    0.00679    0.00354
 48 H     0.02813    0.01906    0.03494
 49 H    -0.20311   -0.04451   -0.08322
 50 H     0.02399    0.02257    0.00367
 51 H    -0.00305    0.01558    0.00147
 52 H    -0.00167    0.00928    0.00396
 53 H     0.00831    0.00227    0.00799
 54 H    -0.00105    0.00012    0.00081
 55 H     0.01516    0.01694    0.00122
 56 H    -0.00343    0.01335   -0.00124
 57 H     0.00546    0.00347    0.00220
 58 H     0.00450    0.00163    0.00149
 59 H     0.00156   -0.00046    0.00299
 60 H     0.00074   -0.00024   -0.00144
 61 H     0.00484    0.00222    0.00042
 62 H     0.00060    0.00187    0.00447
 63 H    -0.00898    0.01495    0.00980
 64 H     0.00218    0.00256    0.00225
 65 H     0.00352    0.00306    0.00432
 66 O     0.02058    0.01611    0.00164
 67 O    -0.00761   -0.00937    0.00317
 68 O     0.00488   -0.00238    0.01160
 69 O     0.01201    0.01097   -0.00523
 70 O     0.00340    0.00151    0.00139
 71 O     0.00373    0.00463    0.00224
 72 O     0.00526    0.00579    0.00304
 73 O     0.00097   -0.00199    0.00065

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162776    1.468433   14.202508    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457785    3.679648   14.176360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763901    1.470297   14.204378    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027646    3.683366   14.184874    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320973    4.416361   16.334774    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053644    2.190897   16.355836    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732801    4.421374   16.253745    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481015    2.180370   16.278842    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743220    5.917407   14.189491    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028714    8.136101   14.185357    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308124    5.893474   14.208863    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593507    8.140911   14.177470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606475    6.633159   16.266860    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316824    8.831994   16.287098    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031262    6.632057   16.298954    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313861    1.455003   14.194138    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596404    3.684823   14.180779    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198498    4.424714   16.239727    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632953    2.174318   16.332463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170979    5.917168   14.179261    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458452    8.136283   14.175317    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752139    8.864732   16.261662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460935    6.646825   16.288629    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177062    8.855252   16.255254    ( 0.0000,  0.0000,  0.0000)
  48 H      0.432992    1.883376   19.766018    ( 0.0000,  0.0000,  0.0000)
  49 H      6.407041    2.957650   17.242728    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720403    2.581309   20.041005    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001938    4.639052   19.659961    ( 0.0000,  0.0000,  0.0000)
  52 H      4.181876    4.489739   18.595838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749105    3.983999   19.679453    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370361    4.912122   18.538435    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772435    1.504349   20.277453    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663437    3.080090   20.312335    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374229    6.176056   19.673749    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356854    7.074520   18.574971    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097700    6.820806   20.125412    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024216    8.996255   19.654619    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201291    8.938591   18.580396    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810890    8.463621   19.710558    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339610    9.376631   18.552810    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659670    5.889266   20.074898    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601682    7.615542   20.083682    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638650    2.731664   19.614516    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021724    4.575684   19.582768    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372364    0.385562   19.555153    ( 0.0000,  0.0000,  0.0000)
  69 O      5.201901    2.317574   20.662865    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498111    7.022733   19.572380    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040796    8.898016   19.572398    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329371    4.860728   19.541540    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102248    6.761187   20.463739    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:25  -5.67   +inf  -270.402609    3             
iter:   2  23:53:28  -5.42  -3.69  -270.402536    2             
iter:   3  23:54:31  -6.30  -3.84  -270.401677    2             
iter:   4  23:55:35  -7.37  -4.57  -270.401664    2             
iter:   5  23:56:38  -7.72  -4.75  -270.401685    2             

Converged after 5 iterations.

Dipole moment: (38.413695, -3.527022, 0.071608) |e|*Ang

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

Kinetic:       -608.927312
Potential:     +455.785236
External:        +0.000000
XC:            -127.971456
Entropy (-ST):   -0.517544
Local:          +10.970618
--------------------------
Free energy:   -270.660458
Extrapolated:  -270.401685

Fermi level: -2.26586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52618    0.23277
  0   296     -2.49001    0.22598
  0   297     -2.35201    0.17574
  0   298     -2.03206    0.02201

  1   295     -2.59923    0.24139
  1   296     -2.54485    0.23553
  1   297     -2.43697    0.21174
  1   298     -2.37378    0.18659



Forces in eV/Ang:
  0 Cu    0.00229   -0.00122    0.03832
  1 Cu   -0.00626   -0.00115    0.04864
  2 Cu   -0.00091   -0.00372    0.03978
  3 Cu    0.00317   -0.00052    0.02893
  4 Cu    0.00355   -0.02877   -0.08465
  5 Cu    0.01272    0.01690    0.04887
  6 Cu    0.00384   -0.03235   -0.04766
  7 Cu   -0.00168   -0.01235   -0.06526
  8 Cu   -0.00036    0.00286    0.00301
  9 Cu    0.00298    0.00121   -0.00149
 10 Cu    0.00268    0.00312    0.00260
 11 Cu   -0.00138    0.00306   -0.00818
 12 Cu   -0.00710    0.02723   -0.02225
 13 Cu   -0.00454    0.00749    0.00092
 14 Cu   -0.00296    0.00853   -0.00211
 15 Cu   -0.00439    0.00607    0.00166
 16 Cu   -0.00039    0.00300    0.04833
 17 Cu    0.00961   -0.00032    0.03897
 18 Cu    0.00557    0.00149    0.03666
 19 Cu   -0.00739   -0.00058    0.04081
 20 Cu   -0.00076   -0.05476   -0.02592
 21 Cu    0.01158    0.00281   -0.06537
 22 Cu   -0.01334    0.00388   -0.07470
 23 Cu    0.00176    0.00296   -0.00025
 24 Cu    0.00260    0.00457   -0.00087
 25 Cu    0.00153    0.00566   -0.00488
 26 Cu    0.00336    0.00272   -0.00018
 27 Cu    0.00364    0.00478   -0.00039
 28 Cu    0.00520    0.00505   -0.00002
 29 Cu   -0.00057    0.01177   -0.00140
 30 Cu   -0.00004    0.00040    0.04840
 31 Cu    0.00398   -0.00038    0.04587
 32 Cu    0.01934    0.00249   -0.07747
 33 Cu    0.01199   -0.03072   -0.09126
 34 Cu    0.00358    0.00239    0.00014
 35 Cu    0.00189    0.00083    0.00296
 36 Cu    0.00227    0.00761   -0.00250
 37 Cu   -0.00076    0.01202    0.01823
 38 Cu   -0.00321    0.00480    0.04057
 39 Cu   -0.00118    0.00492    0.05319
 40 Cu    0.00176   -0.01142   -0.08688
 41 Cu    0.01904   -0.02001   -0.07827
 42 Cu    0.01726   -0.00354   -0.04735
 43 Cu    0.00243    0.00285   -0.00224
 44 Cu    0.00108    0.00326    0.00026
 45 Cu    0.00316    0.00769   -0.00007
 46 Cu    0.00273    0.00788    0.00001
 47 Cu    0.00186    0.00696    0.00423
 48 H     0.02303    0.02815    0.03356
 49 H    -0.20315   -0.04428   -0.08317
 50 H     0.02094    0.02265    0.00533
 51 H    -0.00345    0.01443    0.00153
 52 H    -0.00257    0.00896    0.00746
 53 H     0.00831    0.00286    0.00820
 54 H    -0.00119    0.00010    0.00349
 55 H     0.02232    0.02935    0.00791
 56 H    -0.01041    0.02306   -0.00584
 57 H     0.00576    0.00285    0.00216
 58 H     0.00456    0.00140    0.00287
 59 H     0.00239   -0.00037    0.00253
 60 H     0.00139   -0.00056   -0.00124
 61 H     0.00482    0.00195    0.00132
 62 H    -0.00199   -0.00232    0.00533
 63 H    -0.00907    0.01482    0.01303
 64 H     0.00045   -0.00086    0.00134
 65 H     0.00365    0.00213    0.00407
 66 O     0.03300    0.00535    0.00084
 67 O    -0.00456   -0.00427   -0.00070
 68 O     0.00673    0.00352    0.00482
 69 O     0.01180   -0.02609   -0.00606
 70 O     0.00157    0.00269    0.00021
 71 O     0.00405    0.00375    0.00292
 72 O     0.00429    0.00697    0.00040
 73 O     0.00171    0.00310    0.00106

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162787    1.468441   14.202506    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457780    3.679659   14.176373    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763912    1.470310   14.204408    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027648    3.683380   14.184905    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320999    4.416359   16.334853    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053651    2.190925   16.355896    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732808    4.421406   16.253792    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481047    2.180402   16.278901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743219    5.917415   14.189507    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028704    8.136115   14.185375    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308115    5.893477   14.208880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593498    8.140926   14.177483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606459    6.633188   16.266892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316822    8.832029   16.287119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031256    6.632077   16.298950    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313855    1.455016   14.194145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596395    3.684834   14.180780    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198494    4.424742   16.239762    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633000    2.174345   16.332432    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170976    5.917182   14.179266    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458467    8.136300   14.175324    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752143    8.864765   16.261741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460936    6.646861   16.288635    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177069    8.855278   16.255277    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433186    1.883372   19.765542    ( 0.0000,  0.0000,  0.0000)
  49 H      6.407153    2.957576   17.242795    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720645    2.581333   20.040942    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002037    4.638800   19.659978    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182010    4.489186   18.595965    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749259    3.983990   19.679355    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370560    4.912221   18.538414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772836    1.504276   20.277611    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663688    3.079944   20.312541    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374296    6.176074   19.673823    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356996    7.074531   18.574994    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097726    6.820633   20.125346    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024321    8.996348   19.654739    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201387    8.938818   18.580469    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810902    8.463725   19.710614    ( 0.0000,  0.0000,  0.0000)
  63 H      1.339945    9.376285   18.552658    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659776    5.889135   20.074852    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601662    7.615490   20.083663    ( 0.0000,  0.0000,  0.0000)
  66 O      7.638782    2.731844   19.614410    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021732    4.574632   19.582925    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372492    0.385485   19.555105    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202378    2.317586   20.662951    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498121    7.022706   19.572432    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040905    8.898039   19.572490    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329511    4.860769   19.541544    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102212    6.760992   20.463617    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:59:36  -5.49   +inf  -270.403320    2             
iter:   2  00:00:39  -5.15  -3.59  -270.403166    2             
iter:   3  00:01:43  -6.09  -3.67  -270.401607    2             
iter:   4  00:02:46  -7.37  -4.93  -270.401609    2             
iter:   5  00:03:49  -7.99  -5.02  -270.401625    2             

Converged after 5 iterations.

Dipole moment: (38.407722, -3.541794, 0.071421) |e|*Ang

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

Kinetic:       -608.981925
Potential:     +455.831482
External:        +0.000000
XC:            -127.964208
Entropy (-ST):   -0.517544
Local:          +10.971798
--------------------------
Free energy:   -270.660397
Extrapolated:  -270.401625

Fermi level: -2.26614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52645    0.23276
  0   296     -2.49030    0.22598
  0   297     -2.35229    0.17574
  0   298     -2.03235    0.02201

  1   295     -2.59951    0.24139
  1   296     -2.54514    0.23553
  1   297     -2.43723    0.21174
  1   298     -2.37404    0.18657



Forces in eV/Ang:
  0 Cu    0.00225   -0.00112    0.03783
  1 Cu   -0.00638   -0.00106    0.04818
  2 Cu   -0.00086   -0.00373    0.03930
  3 Cu    0.00330   -0.00043    0.02839
  4 Cu    0.00356   -0.02856   -0.08480
  5 Cu    0.01284    0.01695    0.04870
  6 Cu    0.00359   -0.03212   -0.04786
  7 Cu   -0.00180   -0.01227   -0.06549
  8 Cu   -0.00018    0.00286    0.00292
  9 Cu    0.00327    0.00153   -0.00151
 10 Cu    0.00276    0.00331    0.00257
 11 Cu   -0.00159    0.00326   -0.00819
 12 Cu   -0.00748    0.02753   -0.02206
 13 Cu   -0.00445    0.00772    0.00107
 14 Cu   -0.00264    0.00886   -0.00194
 15 Cu   -0.00401    0.00613    0.00143
 16 Cu   -0.00046    0.00296    0.04793
 17 Cu    0.00966   -0.00037    0.03862
 18 Cu    0.00553    0.00138    0.03631
 19 Cu   -0.00741   -0.00067    0.04044
 20 Cu   -0.00069   -0.05494   -0.02602
 21 Cu    0.01148    0.00272   -0.06543
 22 Cu   -0.01329    0.00402   -0.07480
 23 Cu    0.00171    0.00276   -0.00025
 24 Cu    0.00261    0.00439   -0.00080
 25 Cu    0.00164    0.00558   -0.00475
 26 Cu    0.00346    0.00228   -0.00018
 27 Cu    0.00361    0.00457   -0.00013
 28 Cu    0.00500    0.00460    0.00034
 29 Cu   -0.00053    0.01149   -0.00066
 30 Cu   -0.00005    0.00043    0.04790
 31 Cu    0.00398   -0.00034    0.04532
 32 Cu    0.01934    0.00237   -0.07780
 33 Cu    0.01221   -0.03045   -0.09154
 34 Cu    0.00331    0.00242    0.00001
 35 Cu    0.00186    0.00132    0.00290
 36 Cu    0.00234    0.00820   -0.00254
 37 Cu   -0.00124    0.01216    0.01839
 38 Cu   -0.00311    0.00480    0.04019
 39 Cu   -0.00121    0.00483    0.05287
 40 Cu    0.00174   -0.01164   -0.08695
 41 Cu    0.01900   -0.02020   -0.07840
 42 Cu    0.01730   -0.00355   -0.04740
 43 Cu    0.00238    0.00288   -0.00218
 44 Cu    0.00099    0.00295    0.00029
 45 Cu    0.00329    0.00736    0.00036
 46 Cu    0.00278    0.00770    0.00048
 47 Cu    0.00194    0.00640    0.00442
 48 H     0.02061    0.03280    0.03297
 49 H    -0.20341   -0.04396   -0.08321
 50 H     0.01867    0.02240    0.00664
 51 H    -0.00506    0.01311    0.00154
 52 H    -0.00299    0.00812    0.00813
 53 H     0.00817    0.00312    0.00844
 54 H    -0.00125    0.00026    0.00483
 55 H     0.02460    0.03199    0.01006
 56 H    -0.01197    0.02493   -0.00702
 57 H     0.00598    0.00238    0.00206
 58 H     0.00442    0.00130    0.00334
 59 H     0.00230   -0.00023    0.00234
 60 H     0.00188   -0.00090   -0.00114
 61 H     0.00477    0.00164    0.00228
 62 H    -0.00311   -0.00445    0.00574
 63 H    -0.00903    0.01469    0.01567
 64 H    -0.00041   -0.00256    0.00112
 65 H     0.00384    0.00101    0.00384
 66 O     0.04215   -0.00283    0.00075
 67 O    -0.00165   -0.00117   -0.00342
 68 O     0.00840    0.00824   -0.00000
 69 O     0.01156   -0.04437   -0.00706
 70 O     0.00081    0.00314   -0.00082
 71 O     0.00368    0.00311    0.00179
 72 O     0.00365    0.00759   -0.00181
 73 O     0.00224    0.00667    0.00121

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162801    1.468450   14.202506    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457775    3.679674   14.176392    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763923    1.470325   14.204442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027649    3.683398   14.184944    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321028    4.416361   16.334951    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053661    2.190958   16.355972    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732818    4.421447   16.253856    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481083    2.180439   16.278973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743216    5.917423   14.189527    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028693    8.136130   14.185399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308107    5.893481   14.208902    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593489    8.140942   14.177501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606441    6.633219   16.266937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316820    8.832068   16.287152    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031249    6.632098   16.298960    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313848    1.455032   14.194153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596386    3.684851   14.180783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198491    4.424779   16.239809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633054    2.174374   16.332401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170970    5.917198   14.179276    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458483    8.136319   14.175335    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752146    8.864800   16.261840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460935    6.646900   16.288652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177076    8.855305   16.255310    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433370    1.883455   19.764968    ( 0.0000,  0.0000,  0.0000)
  49 H      6.407283    2.957488   17.242875    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720896    2.581364   20.040886    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002141    4.638474   19.660000    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182161    4.488510   18.596137    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749443    3.983987   19.679241    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370796    4.912342   18.538410    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773391    1.504319   20.277868    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663915    3.079878   20.312737    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374380    6.176090   19.673909    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357163    7.074541   18.575032    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097757    6.820433   20.125263    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024446    8.996452   19.654881    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201502    8.939084   18.580561    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810893    8.463807   19.710688    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340338    9.375873   18.552520    ( 0.0000,  0.0000,  0.0000)
  64 H      4.659887    5.888948   20.074794    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601643    7.615406   20.083637    ( 0.0000,  0.0000,  0.0000)
  66 O      7.639045    2.731961   19.614275    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021756    4.573417   19.583063    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372664    0.385444   19.554998    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202946    2.317278   20.663039    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498121    7.022680   19.572479    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041039    8.898075   19.572599    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329671    4.860825   19.541523    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102174    6.760797   20.463470    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:42  -5.70   +inf  -270.402359    2             
iter:   2  00:06:45  -5.45  -3.71  -270.402368    2             
iter:   3  00:07:49  -6.34  -3.84  -270.401555    2             
iter:   4  00:08:52  -7.12  -4.59  -270.401562    2             
iter:   5  00:09:55  -7.73  -4.88  -270.401587    2             

Converged after 5 iterations.

Dipole moment: (38.394254, -3.557651, 0.071177) |e|*Ang

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

Kinetic:       -609.003592
Potential:     +455.848270
External:        +0.000000
XC:            -127.961373
Entropy (-ST):   -0.517531
Local:          +10.973874
--------------------------
Free energy:   -270.660353
Extrapolated:  -270.401587

Fermi level: -2.26605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52634    0.23276
  0   296     -2.49021    0.22598
  0   297     -2.35221    0.17575
  0   298     -2.03229    0.02201

  1   295     -2.59940    0.24139
  1   296     -2.54505    0.23553
  1   297     -2.43723    0.21177
  1   298     -2.37397    0.18659



Forces in eV/Ang:
  0 Cu    0.00223   -0.00092    0.03851
  1 Cu   -0.00649   -0.00112    0.04884
  2 Cu   -0.00080   -0.00360    0.03992
  3 Cu    0.00340   -0.00047    0.02903
  4 Cu    0.00359   -0.02866   -0.08390
  5 Cu    0.01297    0.01706    0.04940
  6 Cu    0.00338   -0.03220   -0.04701
  7 Cu   -0.00192   -0.01215   -0.06463
  8 Cu   -0.00005    0.00275    0.00355
  9 Cu    0.00349    0.00146   -0.00076
 10 Cu    0.00275    0.00325    0.00315
 11 Cu   -0.00167    0.00316   -0.00748
 12 Cu   -0.00769    0.02796   -0.02229
 13 Cu   -0.00467    0.00756    0.00089
 14 Cu   -0.00245    0.00879   -0.00209
 15 Cu   -0.00376    0.00614    0.00132
 16 Cu   -0.00052    0.00282    0.04858
 17 Cu    0.00971   -0.00027    0.03926
 18 Cu    0.00551    0.00120    0.03704
 19 Cu   -0.00745   -0.00060    0.04108
 20 Cu   -0.00070   -0.05483   -0.02519
 21 Cu    0.01140    0.00257   -0.06446
 22 Cu   -0.01328    0.00403   -0.07392
 23 Cu    0.00172    0.00268    0.00050
 24 Cu    0.00264    0.00440    0.00000
 25 Cu    0.00167    0.00566   -0.00397
 26 Cu    0.00349    0.00221    0.00063
 27 Cu    0.00361    0.00449   -0.00004
 28 Cu    0.00487    0.00441    0.00044
 29 Cu   -0.00041    0.01145   -0.00043
 30 Cu   -0.00008    0.00059    0.04851
 31 Cu    0.00399   -0.00042    0.04590
 32 Cu    0.01934    0.00237   -0.07703
 33 Cu    0.01237   -0.03052   -0.09077
 34 Cu    0.00318    0.00241    0.00074
 35 Cu    0.00180    0.00137    0.00364
 36 Cu    0.00235    0.00836   -0.00258
 37 Cu   -0.00147    0.01207    0.01844
 38 Cu   -0.00301    0.00468    0.04083
 39 Cu   -0.00122    0.00490    0.05353
 40 Cu    0.00179   -0.01153   -0.08606
 41 Cu    0.01895   -0.02009   -0.07750
 42 Cu    0.01736   -0.00363   -0.04655
 43 Cu    0.00237    0.00292   -0.00136
 44 Cu    0.00096    0.00297    0.00106
 45 Cu    0.00336    0.00719    0.00033
 46 Cu    0.00276    0.00764    0.00058
 47 Cu    0.00202    0.00601    0.00443
 48 H     0.02243    0.03076    0.03287
 49 H    -0.20360   -0.04368   -0.08339
 50 H     0.01993    0.02194    0.00623
 51 H    -0.00652    0.01086    0.00136
 52 H    -0.00283    0.00562    0.00602
 53 H     0.00831    0.00294    0.00840
 54 H    -0.00101    0.00055    0.00450
 55 H     0.02051    0.02061    0.00581
 56 H    -0.00574    0.01579   -0.00341
 57 H     0.00600    0.00247    0.00181
 58 H     0.00432    0.00137    0.00278
 59 H     0.00209   -0.00007    0.00198
 60 H     0.00256   -0.00104   -0.00113
 61 H     0.00487    0.00173    0.00329
 62 H    -0.00213   -0.00354    0.00539
 63 H    -0.00846    0.01437    0.01523
 64 H    -0.00011   -0.00245    0.00163
 65 H     0.00364    0.00074    0.00312
 66 O     0.04456   -0.00402   -0.00107
 67 O     0.00031   -0.00646   -0.00339
 68 O     0.01021    0.00717   -0.00113
 69 O     0.01321   -0.03926   -0.00710
 70 O     0.00112    0.00358   -0.00108
 71 O     0.00303    0.00335    0.00023
 72 O     0.00470    0.00819   -0.00270
 73 O     0.00206    0.00610    0.00076

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       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162820    1.468461   14.202510    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457771    3.679693   14.176422    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763935    1.470344   14.204488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027650    3.683420   14.184996    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321060    4.416370   16.335071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053672    2.190995   16.356064    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732833    4.421499   16.253941    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481125    2.180484   16.279061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743213    5.917430   14.189557    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028682    8.136146   14.185433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308099    5.893485   14.208936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593480    8.140957   14.177531    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606420    6.633254   16.267000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316818    8.832109   16.287200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031244    6.632119   16.298986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313840    1.455052   14.194169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596375    3.684874   14.180795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198488    4.424827   16.239871    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633116    2.174407   16.332373    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170962    5.917217   14.179297    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458499    8.136341   14.175356    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752150    8.864836   16.261965    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460934    6.646944   16.288684    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177086    8.855331   16.255356    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433556    1.883631   19.764281    ( 0.0000,  0.0000,  0.0000)
  49 H      6.407426    2.957383   17.242966    ( 0.0000,  0.0000,  0.0000)
  50 H      6.721166    2.581399   20.040836    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002240    4.638045   19.660027    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182333    4.487671   18.596350    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749664    3.983991   19.679106    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371077    4.912492   18.538426    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774102    1.504424   20.278214    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664155    3.079847   20.312946    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374482    6.176105   19.674007    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357358    7.074553   18.575085    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097792    6.820200   20.125159    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024600    8.996568   19.655049    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201640    8.939397   18.580684    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810865    8.463869   19.710782    ( 0.0000,  0.0000,  0.0000)
  63 H      1.340805    9.375381   18.552397    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660008    5.888693   20.074727    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601624    7.615282   20.083597    ( 0.0000,  0.0000,  0.0000)
  66 O      7.639482    2.731994   19.614093    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021814    4.571974   19.583179    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372901    0.385440   19.554814    ( 0.0000,  0.0000,  0.0000)
  69 O      5.203634    2.316623   20.663127    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498111    7.022658   19.572518    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041198    8.898128   19.572720    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329860    4.860902   19.541467    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102131    6.760601   20.463292    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:12:57  -5.21   +inf  -270.404699    2             
iter:   2  00:14:01  -4.89  -3.44  -270.404197    2             
iter:   3  00:15:04  -5.81  -3.55  -270.401490    2             
iter:   4  00:16:07  -6.81  -4.53  -270.401498    2             
iter:   5  00:17:11  -7.30  -4.69  -270.401533    2             
iter:   6  00:18:14  -7.67  -4.65  -270.401516    2             

Converged after 6 iterations.

Dipole moment: (38.370733, -3.575663, 0.071623) |e|*Ang

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

Kinetic:       -609.071603
Potential:     +455.909963
External:        +0.000000
XC:            -127.955143
Entropy (-ST):   -0.517536
Local:          +10.974035
--------------------------
Free energy:   -270.660284
Extrapolated:  -270.401516

Fermi level: -2.26615

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52645    0.23276
  0   296     -2.49032    0.22598
  0   297     -2.35233    0.17576
  0   298     -2.03236    0.02201

  1   295     -2.59950    0.24139
  1   296     -2.54516    0.23553
  1   297     -2.43725    0.21174
  1   298     -2.37400    0.18656



Forces in eV/Ang:
  0 Cu    0.00225   -0.00080    0.03734
  1 Cu   -0.00645   -0.00141    0.04773
  2 Cu   -0.00091   -0.00352    0.03875
  3 Cu    0.00334   -0.00075    0.02789
  4 Cu    0.00355   -0.02918   -0.08434
  5 Cu    0.01292    0.01715    0.04899
  6 Cu    0.00334   -0.03271   -0.04762
  7 Cu   -0.00189   -0.01206   -0.06515
  8 Cu    0.00001    0.00257    0.00326
  9 Cu    0.00351    0.00076   -0.00113
 10 Cu    0.00269    0.00318    0.00281
 11 Cu   -0.00174    0.00240   -0.00777
 12 Cu   -0.00802    0.02717   -0.02189
 13 Cu   -0.00401    0.00772    0.00031
 14 Cu   -0.00222    0.00879   -0.00215
 15 Cu   -0.00359    0.00578   -0.00036
 16 Cu   -0.00045    0.00272    0.04726
 17 Cu    0.00970    0.00003    0.03801
 18 Cu    0.00549    0.00105    0.03578
 19 Cu   -0.00735   -0.00031    0.03977
 20 Cu   -0.00057   -0.05428   -0.02584
 21 Cu    0.01141    0.00252   -0.06530
 22 Cu   -0.01324    0.00411   -0.07477
 23 Cu    0.00160    0.00289   -0.00004
 24 Cu    0.00271    0.00522   -0.00042
 25 Cu    0.00186    0.00581   -0.00431
 26 Cu    0.00363    0.00294    0.00007
 27 Cu    0.00361    0.00489   -0.00020
 28 Cu    0.00493    0.00458   -0.00029
 29 Cu   -0.00042    0.01158    0.00029
 30 Cu    0.00000    0.00065    0.04740
 31 Cu    0.00399   -0.00072    0.04472
 32 Cu    0.01937    0.00235   -0.07755
 33 Cu    0.01245   -0.03103   -0.09133
 34 Cu    0.00320    0.00220    0.00032
 35 Cu    0.00191    0.00073    0.00332
 36 Cu    0.00238    0.00829   -0.00332
 37 Cu   -0.00197    0.01183    0.01728
 38 Cu   -0.00306    0.00457    0.03953
 39 Cu   -0.00131    0.00518    0.05227
 40 Cu    0.00165   -0.01096   -0.08673
 41 Cu    0.01896   -0.01954   -0.07831
 42 Cu    0.01729   -0.00370   -0.04725
 43 Cu    0.00230    0.00323   -0.00181
 44 Cu    0.00075    0.00371    0.00066
 45 Cu    0.00342    0.00738   -0.00040
 46 Cu    0.00283    0.00795    0.00089
 47 Cu    0.00188    0.00608    0.00300
 48 H     0.02869    0.02007    0.03649
 49 H    -0.20409   -0.04328   -0.08368
 50 H     0.02508    0.02167    0.00402
 51 H    -0.00617    0.01007    0.00113
 52 H    -0.00256    0.00577    0.00125
 53 H     0.00822    0.00305    0.00852
 54 H    -0.00144    0.00086    0.00231
 55 H     0.00758   -0.00314   -0.00540
 56 H     0.00843   -0.00439    0.00573
 57 H     0.00554    0.00293    0.00151
 58 H     0.00353    0.00132    0.00120
 59 H     0.00222    0.00064    0.00167
 60 H     0.00340   -0.00185   -0.00148
 61 H     0.00447    0.00062    0.00390
 62 H     0.00111    0.00037    0.00450
 63 H    -0.00944    0.01552    0.01151
 64 H    -0.00045   -0.00234    0.00218
 65 H     0.00247    0.00193    0.00153
 66 O     0.03053    0.00704    0.00371
 67 O     0.00231    0.00894    0.00351
 68 O     0.00434    0.00446    0.00389
 69 O     0.00916    0.01636   -0.00428
 70 O     0.00132    0.00208    0.00169
 71 O     0.00076   -0.00135   -0.00189
 72 O     0.00153    0.00897    0.00075
 73 O     0.00282    0.00562    0.00215

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162845    1.468471   14.202517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457769    3.679710   14.176465    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763947    1.470367   14.204542    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027649    3.683440   14.185063    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321093    4.416379   16.335225    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053690    2.191038   16.356172    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732855    4.421564   16.254050    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481177    2.180534   16.279154    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743207    5.917438   14.189595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028670    8.136170   14.185477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308094    5.893491   14.208982    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593472    8.140978   14.177569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606397    6.633294   16.267082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316815    8.832154   16.287260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031239    6.632140   16.299040    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313829    1.455073   14.194188    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596363    3.684900   14.180813    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198485    4.424888   16.239946    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633183    2.174441   16.332334    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170950    5.917242   14.179329    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458514    8.136372   14.175385    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752155    8.864875   16.262113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460931    6.646994   16.288737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177097    8.855355   16.255405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.433793    1.883833   19.763484    ( 0.0000,  0.0000,  0.0000)
  49 H      6.407603    2.957262   17.243079    ( 0.0000,  0.0000,  0.0000)
  50 H      6.721498    2.581435   20.040774    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002338    4.637483   19.660059    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182533    4.486633   18.596574    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749929    3.984006   19.678945    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371412    4.912682   18.538446    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774898    1.504408   20.278574    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664531    3.079689   20.313245    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374602    6.176121   19.674116    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357580    7.074564   18.575140    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097832    6.819934   20.125025    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024795    8.996691   19.655244    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201801    8.939757   18.580849    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810839    8.463935   19.710892    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341351    9.374802   18.552262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660137    5.888357   20.074652    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601596    7.615118   20.083527    ( 0.0000,  0.0000,  0.0000)
  66 O      7.640016    2.732014   19.613893    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021929    4.570377   19.583323    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373169    0.385458   19.554576    ( 0.0000,  0.0000,  0.0000)
  69 O      5.204436    2.315998   20.663238    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498089    7.022630   19.572568    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041368    8.898164   19.572837    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330059    4.861012   19.541397    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102088    6.760397   20.463085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:19:55  -5.67   +inf  -270.401761    3             
iter:   2  00:20:58  -5.73  -3.80  -270.401812    2             
iter:   3  00:22:01  -6.52  -4.00  -270.401365    2             
iter:   4  00:23:05  -6.33  -4.35  -270.401408    2             
iter:   5  00:24:08  -7.44  -4.75  -270.401405    2             

Converged after 5 iterations.

Dipole moment: (38.342205, -3.592660, 0.071638) |e|*Ang

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

Kinetic:       -609.039355
Potential:     +455.878877
External:        +0.000000
XC:            -127.958949
Entropy (-ST):   -0.517520
Local:          +10.976782
--------------------------
Free energy:   -270.660165
Extrapolated:  -270.401405

Fermi level: -2.26560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52591    0.23277
  0   296     -2.48978    0.22599
  0   297     -2.35179    0.17577
  0   298     -2.03186    0.02202

  1   295     -2.59891    0.24139
  1   296     -2.54462    0.23554
  1   297     -2.43686    0.21179
  1   298     -2.37351    0.18658



Forces in eV/Ang:
  0 Cu    0.00225   -0.00112    0.03883
  1 Cu   -0.00643   -0.00108    0.04919
  2 Cu   -0.00093   -0.00384    0.04022
  3 Cu    0.00335   -0.00039    0.02934
  4 Cu    0.00358   -0.02866   -0.08286
  5 Cu    0.01299    0.01706    0.05013
  6 Cu    0.00327   -0.03214   -0.04629
  7 Cu   -0.00191   -0.01220   -0.06382
  8 Cu   -0.00007    0.00268    0.00377
  9 Cu    0.00354    0.00128   -0.00061
 10 Cu    0.00263    0.00321    0.00315
 11 Cu   -0.00168    0.00286   -0.00738
 12 Cu   -0.00804    0.02797   -0.02287
 13 Cu   -0.00444    0.00751    0.00019
 14 Cu   -0.00234    0.00858   -0.00252
 15 Cu   -0.00367    0.00613    0.00021
 16 Cu   -0.00046    0.00303    0.04876
 17 Cu    0.00971   -0.00028    0.03951
 18 Cu    0.00551    0.00137    0.03729
 19 Cu   -0.00733   -0.00061    0.04127
 20 Cu   -0.00055   -0.05480   -0.02460
 21 Cu    0.01144    0.00257   -0.06389
 22 Cu   -0.01327    0.00425   -0.07346
 23 Cu    0.00163    0.00268    0.00027
 24 Cu    0.00280    0.00457    0.00006
 25 Cu    0.00185    0.00572   -0.00404
 26 Cu    0.00367    0.00236    0.00056
 27 Cu    0.00370    0.00443   -0.00053
 28 Cu    0.00490    0.00435   -0.00010
 29 Cu   -0.00024    0.01128   -0.00022
 30 Cu    0.00001    0.00035    0.04882
 31 Cu    0.00397   -0.00039    0.04618
 32 Cu    0.01935    0.00219   -0.07633
 33 Cu    0.01245   -0.03046   -0.09005
 34 Cu    0.00330    0.00236    0.00096
 35 Cu    0.00191    0.00115    0.00391
 36 Cu    0.00246    0.00823   -0.00329
 37 Cu   -0.00202    0.01194    0.01808
 38 Cu   -0.00308    0.00492    0.04103
 39 Cu   -0.00133    0.00490    0.05370
 40 Cu    0.00166   -0.01148   -0.08537
 41 Cu    0.01893   -0.02008   -0.07701
 42 Cu    0.01727   -0.00358   -0.04599
 43 Cu    0.00233    0.00296   -0.00139
 44 Cu    0.00069    0.00306    0.00120
 45 Cu    0.00341    0.00713   -0.00085
 46 Cu    0.00274    0.00743    0.00045
 47 Cu    0.00192    0.00577    0.00317
 48 H     0.03710    0.00797    0.03692
 49 H    -0.20409   -0.04303   -0.08377
 50 H     0.03211    0.02071    0.00098
 51 H    -0.00483    0.00585    0.00059
 52 H    -0.00174    0.00032   -0.00296
 53 H     0.00908    0.00212    0.00794
 54 H    -0.00060    0.00139   -0.00083
 55 H     0.00022   -0.02381   -0.01377
 56 H     0.01908   -0.01931    0.01194
 57 H     0.00518    0.00397    0.00107
 58 H     0.00352    0.00163   -0.00039
 59 H     0.00204    0.00110    0.00098
 60 H     0.00333   -0.00139   -0.00157
 61 H     0.00518    0.00160    0.00320
 62 H     0.00519    0.00599    0.00298
 63 H    -0.00799    0.01507    0.00521
 64 H     0.00172    0.00075    0.00391
 65 H     0.00186    0.00295    0.00007
 66 O     0.02546    0.01473   -0.00153
 67 O     0.00052   -0.01102    0.00594
 68 O     0.00674   -0.00482    0.00868
 69 O     0.01540    0.03764   -0.00297
 70 O     0.00297    0.00291    0.00254
 71 O     0.00152    0.00252   -0.00091
 72 O     0.00617    0.00923    0.00187
 73 O     0.00154   -0.00032    0.00043

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162877    1.468483   14.202534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457770    3.679732   14.176526    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763959    1.470393   14.204612    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027647    3.683463   14.185150    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321127    4.416397   16.335406    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053712    2.191086   16.356298    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732886    4.421641   16.254184    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481239    2.180594   16.279258    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743199    5.917444   14.189647    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028659    8.136199   14.185538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308092    5.893499   14.209046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593466    8.141001   14.177622    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606372    6.633336   16.267185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316812    8.832201   16.287336    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031238    6.632159   16.299122    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313816    1.455100   14.194219    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596350    3.684933   14.180846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198483    4.424964   16.240035    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633255    2.174478   16.332294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170934    5.917272   14.179377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458526    8.136409   14.175429    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752160    8.864915   16.262286    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460926    6.647049   16.288811    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177110    8.855374   16.255461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.434179    1.883952   19.762572    ( 0.0000,  0.0000,  0.0000)
  49 H      6.407792    2.957116   17.243206    ( 0.0000,  0.0000,  0.0000)
  50 H      6.721978    2.581466   20.040670    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002444    4.636722   19.660090    ( 0.0000,  0.0000,  0.0000)
  52 H      4.182772    4.485305   18.596767    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750255    3.984024   19.678749    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371817    4.912928   18.538441    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775720    1.504043   20.278865    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665173    3.079232   20.313713    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374740    6.176150   19.674233    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357833    7.074579   18.575183    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097877    6.819635   20.124850    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025038    8.996826   19.655468    ( 0.0000,  0.0000,  0.0000)
  61 H      4.201998    8.940182   18.581056    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810855    8.464064   19.711007    ( 0.0000,  0.0000,  0.0000)
  63 H      1.341998    9.374123   18.552054    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660298    5.887955   20.074583    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601549    7.614917   20.083407    ( 0.0000,  0.0000,  0.0000)
  66 O      7.640624    2.732092   19.613621    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022094    4.568403   19.583525    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373495    0.385412   19.554322    ( 0.0000,  0.0000,  0.0000)
  69 O      5.205436    2.315630   20.663384    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498068    7.022603   19.572640    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041558    8.898217   19.572959    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330315    4.861167   19.541319    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102033    6.760126   20.462828    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:16  -5.04   +inf  -270.405589    2             
iter:   2  00:29:20  -4.76  -3.38  -270.404800    2             
iter:   3  00:30:23  -5.68  -3.49  -270.401244    2             
iter:   4  00:31:27  -6.46  -4.41  -270.401258    2             
iter:   5  00:32:30  -6.97  -4.61  -270.401303    2             
iter:   6  00:33:34  -7.67  -4.60  -270.401278    2             

Converged after 6 iterations.

Dipole moment: (38.309549, -3.615766, 0.072238) |e|*Ang

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

Kinetic:       -609.119967
Potential:     +455.950978
External:        +0.000000
XC:            -127.948258
Entropy (-ST):   -0.517533
Local:          +10.974737
--------------------------
Free energy:   -270.660044
Extrapolated:  -270.401278

Fermi level: -2.26573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52605    0.23277
  0   296     -2.48993    0.22599
  0   297     -2.35194    0.17577
  0   298     -2.03196    0.02201

  1   295     -2.59904    0.24139
  1   296     -2.54475    0.23554
  1   297     -2.43690    0.21176
  1   298     -2.37356    0.18654



Forces in eV/Ang:
  0 Cu    0.00229   -0.00103    0.03721
  1 Cu   -0.00644   -0.00117    0.04762
  2 Cu   -0.00099   -0.00381    0.03854
  3 Cu    0.00338   -0.00045    0.02766
  4 Cu    0.00358   -0.02875   -0.08354
  5 Cu    0.01306    0.01716    0.04947
  6 Cu    0.00305   -0.03222   -0.04705
  7 Cu   -0.00197   -0.01213   -0.06461
  8 Cu   -0.00002    0.00273    0.00327
  9 Cu    0.00367    0.00117   -0.00123
 10 Cu    0.00270    0.00327    0.00249
 11 Cu   -0.00184    0.00269   -0.00805
 12 Cu   -0.00837    0.02720   -0.02240
 13 Cu   -0.00378    0.00780    0.00027
 14 Cu   -0.00225    0.00879   -0.00187
 15 Cu   -0.00367    0.00598   -0.00067
 16 Cu   -0.00047    0.00297    0.04714
 17 Cu    0.00967   -0.00018    0.03794
 18 Cu    0.00552    0.00127    0.03571
 19 Cu   -0.00726   -0.00054    0.03969
 20 Cu   -0.00053   -0.05461   -0.02526
 21 Cu    0.01138    0.00254   -0.06466
 22 Cu   -0.01326    0.00439   -0.07427
 23 Cu    0.00159    0.00281   -0.00038
 24 Cu    0.00281    0.00473   -0.00062
 25 Cu    0.00184    0.00576   -0.00455
 26 Cu    0.00367    0.00252   -0.00027
 27 Cu    0.00371    0.00467   -0.00061
 28 Cu    0.00502    0.00443   -0.00020
 29 Cu   -0.00033    0.01120    0.00054
 30 Cu    0.00004    0.00037    0.04721
 31 Cu    0.00395   -0.00050    0.04446
 32 Cu    0.01933    0.00213   -0.07716
 33 Cu    0.01265   -0.03054   -0.09080
 34 Cu    0.00324    0.00219    0.00019
 35 Cu    0.00201    0.00112    0.00330
 36 Cu    0.00264    0.00818   -0.00360
 37 Cu   -0.00241    0.01184    0.01782
 38 Cu   -0.00308    0.00485    0.03936
 39 Cu   -0.00136    0.00495    0.05218
 40 Cu    0.00154   -0.01129   -0.08607
 41 Cu    0.01901   -0.01992   -0.07774
 42 Cu    0.01729   -0.00363   -0.04661
 43 Cu    0.00241    0.00313   -0.00208
 44 Cu    0.00069    0.00309    0.00044
 45 Cu    0.00351    0.00721   -0.00155
 46 Cu    0.00291    0.00735    0.00086
 47 Cu    0.00167    0.00588    0.00221
 48 H     0.04214   -0.00078    0.04017
 49 H    -0.20465   -0.04252   -0.08391
 50 H     0.03707    0.02113   -0.00118
 51 H    -0.00031    0.00460    0.00039
 52 H    -0.00202    0.00026   -0.00385
 53 H     0.00926    0.00261    0.00800
 54 H    -0.00080    0.00178   -0.00308
 55 H    -0.00062   -0.02372   -0.01420
 56 H     0.02013   -0.01973    0.01284
 57 H     0.00454    0.00470    0.00102
 58 H     0.00284    0.00156   -0.00088
 59 H     0.00216    0.00170    0.00064
 60 H     0.00215   -0.00184   -0.00170
 61 H     0.00537    0.00086    0.00063
 62 H     0.00764    0.00874    0.00265
 63 H    -0.00901    0.01590    0.00086
 64 H     0.00161    0.00129    0.00473
 65 H     0.00107    0.00324   -0.00136
 66 O     0.00724    0.02917    0.00375
 67 O    -0.00480    0.00686    0.00920
 68 O    -0.00105   -0.00873    0.01877
 69 O     0.01268    0.06241   -0.00050
 70 O     0.00323    0.00086    0.00516
 71 O     0.00244    0.00035    0.00267
 72 O     0.00371    0.00921    0.00702
 73 O     0.00096   -0.00405    0.00118

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162917    1.468496   14.202555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457775    3.679757   14.176601    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763970    1.470425   14.204690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027642    3.683487   14.185254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321159    4.416411   16.335627    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053745    2.191141   16.356444    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732927    4.421734   16.254352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481312    2.180663   16.279364    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743188    5.917450   14.189705    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028649    8.136232   14.185610    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308094    5.893507   14.209124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593462    8.141026   14.177683    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606344    6.633383   16.267309    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316810    8.832250   16.287429    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031239    6.632173   16.299243    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313801    1.455129   14.194254    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596337    3.684974   14.180888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198484    4.425056   16.240137    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633330    2.174515   16.332247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170914    5.917309   14.179435    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458535    8.136450   14.175482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752168    8.864956   16.262476    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460921    6.647105   16.288911    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177123    8.855388   16.255513    ( 0.0000,  0.0000,  0.0000)
  48 H      0.434777    1.883886   19.761569    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408024    2.956952   17.243363    ( 0.0000,  0.0000,  0.0000)
  50 H      6.722665    2.581491   20.040494    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002611    4.635731   19.660118    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183052    4.483662   18.596918    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750647    3.984053   19.678511    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372296    4.913239   18.538384    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776561    1.503297   20.279075    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666118    3.078446   20.314371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374889    6.176202   19.674358    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358110    7.074597   18.575207    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097928    6.819307   20.124625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025319    8.996968   19.655722    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202234    8.940669   18.581282    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810941    8.464287   19.711121    ( 0.0000,  0.0000,  0.0000)
  63 H      1.342741    9.373344   18.551720    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660492    5.887487   20.074530    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601472    7.614678   20.083218    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641117    2.732385   19.613328    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022256    4.566212   19.583825    ( 0.0000,  0.0000,  0.0000)
  68 O      1.373799    0.385253   19.554160    ( 0.0000,  0.0000,  0.0000)
  69 O      5.206621    2.315805   20.663595    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498050    7.022556   19.572763    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041776    8.898268   19.573123    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330607    4.861369   19.541288    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101957    6.759741   20.462524    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:33  -5.40   +inf  -270.401726    3             
iter:   2  00:36:37  -5.64  -3.74  -270.401701    2             
iter:   3  00:37:40  -6.37  -3.95  -270.401161    2             
iter:   4  00:38:43  -5.91  -4.24  -270.401212    3             
iter:   5  00:39:47  -7.08  -4.56  -270.401197    2             
iter:   6  00:40:50  -7.01  -4.51  -270.401177    2             
iter:   7  00:41:53  -7.50  -4.67  -270.401145    2             

Converged after 7 iterations.

Dipole moment: (38.284965, -3.642687, 0.072835) |e|*Ang

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

Kinetic:       -608.958206
Potential:     +455.801026
External:        +0.000000
XC:            -127.957558
Entropy (-ST):   -0.517585
Local:          +10.972386
--------------------------
Free energy:   -270.659937
Extrapolated:  -270.401145

Fermi level: -2.26558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52597    0.23278
  0   296     -2.48982    0.22600
  0   297     -2.35184    0.17580
  0   298     -2.03167    0.02198

  1   295     -2.59886    0.24138
  1   296     -2.54459    0.23553
  1   297     -2.43672    0.21175
  1   298     -2.37336    0.18652



Forces in eV/Ang:
  0 Cu    0.00221   -0.00109    0.03680
  1 Cu   -0.00629   -0.00125    0.04721
  2 Cu   -0.00068   -0.00347    0.03837
  3 Cu    0.00315   -0.00064    0.02745
  4 Cu    0.00364   -0.02855   -0.08487
  5 Cu    0.01302    0.01687    0.04801
  6 Cu    0.00377   -0.03213   -0.04809
  7 Cu   -0.00177   -0.01251   -0.06565
  8 Cu   -0.00075    0.00343    0.00268
  9 Cu    0.00291    0.00167   -0.00184
 10 Cu    0.00288    0.00267    0.00191
 11 Cu   -0.00127    0.00325   -0.00915
 12 Cu   -0.00783    0.02536   -0.02434
 13 Cu   -0.00281    0.00761   -0.00032
 14 Cu   -0.00357    0.00873   -0.00401
 15 Cu   -0.00479    0.00564   -0.00127
 16 Cu   -0.00046    0.00269    0.04705
 17 Cu    0.00971   -0.00025    0.03771
 18 Cu    0.00551    0.00132    0.03513
 19 Cu   -0.00765   -0.00049    0.03958
 20 Cu   -0.00121   -0.05464   -0.02567
 21 Cu    0.01146    0.00294   -0.06515
 22 Cu   -0.01341    0.00389   -0.07507
 23 Cu    0.00188    0.00362   -0.00145
 24 Cu    0.00238    0.00412   -0.00166
 25 Cu    0.00112    0.00587   -0.00578
 26 Cu    0.00303    0.00265   -0.00166
 27 Cu    0.00391    0.00481   -0.00307
 28 Cu    0.00485    0.00510   -0.00200
 29 Cu   -0.00082    0.01196   -0.00248
 30 Cu   -0.00018    0.00070    0.04707
 31 Cu    0.00403   -0.00042    0.04452
 32 Cu    0.01921    0.00271   -0.07834
 33 Cu    0.01186   -0.03048   -0.09205
 34 Cu    0.00391    0.00224   -0.00061
 35 Cu    0.00232    0.00075    0.00243
 36 Cu    0.00315    0.00698   -0.00559
 37 Cu   -0.00186    0.01187    0.01751
 38 Cu   -0.00306    0.00451    0.03928
 39 Cu   -0.00102    0.00498    0.05196
 40 Cu    0.00200   -0.01126   -0.08720
 41 Cu    0.01920   -0.02002   -0.07844
 42 Cu    0.01732   -0.00337   -0.04748
 43 Cu    0.00289    0.00276   -0.00337
 44 Cu    0.00177    0.00265   -0.00058
 45 Cu    0.00337    0.00759   -0.00355
 46 Cu    0.00336    0.00756   -0.00138
 47 Cu    0.00191    0.00739    0.00135
 48 H     0.03696    0.00739    0.04076
 49 H    -0.20477   -0.04254   -0.08459
 50 H     0.03360    0.02075    0.00054
 51 H     0.00236    0.00459    0.00020
 52 H    -0.00366    0.00228    0.00110
 53 H     0.00884    0.00329    0.00822
 54 H    -0.00150    0.00152   -0.00142
 55 H     0.01402    0.00640    0.00003
 56 H     0.00296    0.00315    0.00190
 57 H     0.00444    0.00411    0.00115
 58 H     0.00225    0.00148    0.00102
 59 H     0.00184    0.00230    0.00079
 60 H     0.00040   -0.00197   -0.00170
 61 H     0.00537    0.00006   -0.00175
 62 H     0.00501    0.00435    0.00367
 63 H    -0.01054    0.01719    0.00390
 64 H     0.00017    0.00009    0.00441
 65 H     0.00150    0.00160   -0.00142
 66 O     0.01433    0.02032    0.00732
 67 O    -0.00867    0.02704    0.00251
 68 O    -0.00292    0.00094    0.01575
 69 O     0.00878   -0.00038   -0.00349
 70 O     0.00177    0.00047    0.00427
 71 O     0.00461   -0.00065    0.00687
 72 O     0.00061    0.00786    0.00691
 73 O     0.00216   -0.00057    0.00257

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162957    1.468520   14.202571    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457773    3.679793   14.176686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763983    1.470455   14.204771    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027642    3.683518   14.185366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321200    4.416385   16.335883    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053808    2.191199   16.356607    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732964    4.421842   16.254536    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481385    2.180736   16.279466    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743176    5.917467   14.189756    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028633    8.136262   14.185682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308089    5.893517   14.209204    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593450    8.141057   14.177734    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606315    6.633435   16.267425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316805    8.832310   16.287518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031236    6.632187   16.299374    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313792    1.455163   14.194282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596328    3.685019   14.180929    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198495    4.425147   16.240229    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633416    2.174548   16.332180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170895    5.917349   14.179488    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458555    8.136492   14.175532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752174    8.865002   16.262662    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460921    6.647164   16.289016    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177138    8.855414   16.255547    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435587    1.883681   19.760454    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408364    2.956770   17.243571    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723582    2.581500   20.040242    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002897    4.634428   19.660139    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183361    4.481621   18.597080    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751119    3.984106   19.678217    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372866    4.913640   18.538278    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777637    1.502480   20.279379    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667219    3.077550   20.315125    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375049    6.176276   19.674493    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358406    7.074618   18.575229    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097981    6.818950   20.124335    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025621    8.997116   19.656012    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202521    8.941228   18.581495    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811084    8.464574   19.711247    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343584    9.372456   18.551259    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660710    5.886911   20.074492    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601361    7.614363   20.082934    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641549    2.732843   19.613060    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022357    4.564026   19.584156    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374042    0.385082   19.554077    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208001    2.315797   20.663845    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498012    7.022475   19.572938    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042064    8.898299   19.573404    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330900    4.861617   19.541317    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101871    6.759253   20.462177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:43:44  -5.55   +inf  -270.401160    3             
iter:   2  00:44:47  -6.69  -4.25  -270.401011    2             
iter:   3  00:45:51  -7.23  -4.31  -270.401002    2             
iter:   4  00:46:54  -6.44  -4.46  -270.400949    2             
iter:   5  00:47:58  -7.08  -4.52  -270.400968    2             
iter:   6  00:49:01  -7.19  -4.68  -270.400962    2             
iter:   7  00:50:05  -7.04  -4.88  -270.400959    2             
iter:   8  00:51:08  -7.76  -5.00  -270.400961    2             

Converged after 8 iterations.

Dipole moment: (38.264803, -3.672292, 0.071996) |e|*Ang

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

Kinetic:       -609.003184
Potential:     +455.832851
External:        +0.000000
XC:            -127.944259
Entropy (-ST):   -0.517558
Local:          +10.972410
--------------------------
Free energy:   -270.659740
Extrapolated:  -270.400961

Fermi level: -2.26579

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52618    0.23278
  0   296     -2.49005    0.22600
  0   297     -2.35207    0.17581
  0   298     -2.03196    0.02200

  1   295     -2.59901    0.24138
  1   296     -2.54479    0.23553
  1   297     -2.43710    0.21181
  1   298     -2.37362    0.18654



Forces in eV/Ang:
  0 Cu    0.00230   -0.00108    0.03806
  1 Cu   -0.00633   -0.00120    0.04852
  2 Cu   -0.00085   -0.00364    0.03949
  3 Cu    0.00327   -0.00051    0.02868
  4 Cu    0.00365   -0.02854   -0.08291
  5 Cu    0.01314    0.01702    0.04957
  6 Cu    0.00332   -0.03205   -0.04662
  7 Cu   -0.00190   -0.01234   -0.06419
  8 Cu   -0.00040    0.00313    0.00321
  9 Cu    0.00330    0.00133   -0.00148
 10 Cu    0.00274    0.00294    0.00231
 11 Cu   -0.00153    0.00288   -0.00862
 12 Cu   -0.00779    0.02563   -0.02532
 13 Cu   -0.00307    0.00757   -0.00092
 14 Cu   -0.00322    0.00781   -0.00543
 15 Cu   -0.00451    0.00529   -0.00176
 16 Cu   -0.00047    0.00284    0.04818
 17 Cu    0.00966   -0.00026    0.03891
 18 Cu    0.00556    0.00133    0.03659
 19 Cu   -0.00747   -0.00053    0.04075
 20 Cu   -0.00092   -0.05464   -0.02455
 21 Cu    0.01144    0.00269   -0.06386
 22 Cu   -0.01339    0.00420   -0.07372
 23 Cu    0.00169    0.00334   -0.00092
 24 Cu    0.00262    0.00439   -0.00104
 25 Cu    0.00151    0.00589   -0.00515
 26 Cu    0.00344    0.00261   -0.00094
 27 Cu    0.00415    0.00498   -0.00348
 28 Cu    0.00513    0.00503   -0.00226
 29 Cu   -0.00022    0.01221   -0.00318
 30 Cu   -0.00011    0.00054    0.04819
 31 Cu    0.00394   -0.00043    0.04553
 32 Cu    0.01924    0.00241   -0.07682
 33 Cu    0.01227   -0.03038   -0.09044
 34 Cu    0.00371    0.00222    0.00005
 35 Cu    0.00230    0.00083    0.00321
 36 Cu    0.00281    0.00701   -0.00600
 37 Cu   -0.00187    0.01161    0.01724
 38 Cu   -0.00310    0.00471    0.04040
 39 Cu   -0.00115    0.00495    0.05310
 40 Cu    0.00179   -0.01126   -0.08564
 41 Cu    0.01913   -0.02000   -0.07721
 42 Cu    0.01728   -0.00349   -0.04606
 43 Cu    0.00273    0.00299   -0.00273
 44 Cu    0.00117    0.00282    0.00002
 45 Cu    0.00314    0.00804   -0.00355
 46 Cu    0.00262    0.00793   -0.00204
 47 Cu    0.00201    0.00717    0.00145
 48 H     0.02485    0.02786    0.03763
 49 H    -0.20544   -0.04191   -0.08498
 50 H     0.02284    0.02030    0.00585
 51 H    -0.00158    0.00408    0.00083
 52 H    -0.00498    0.00180    0.00843
 53 H     0.00744    0.00392    0.00871
 54 H    -0.00197    0.00158    0.00463
 55 H     0.02723    0.03168    0.01232
 56 H    -0.01244    0.02502   -0.00807
 57 H     0.00487    0.00259    0.00151
 58 H     0.00229    0.00137    0.00489
 59 H     0.00100    0.00197    0.00103
 60 H     0.00046   -0.00233   -0.00140
 61 H     0.00498   -0.00044    0.00082
 62 H    -0.00021   -0.00389    0.00552
 63 H    -0.01061    0.01648    0.01362
 64 H    -0.00046   -0.00036    0.00419
 65 H     0.00241   -0.00154   -0.00089
 66 O     0.03904    0.00019    0.00425
 67 O    -0.00423    0.02542   -0.00764
 68 O     0.00245    0.01097    0.00358
 69 O     0.00930   -0.05007   -0.00562
 70 O     0.00055    0.00210   -0.00126
 71 O     0.00468    0.00067    0.00282
 72 O     0.00148    0.00728   -0.00001
 73 O     0.00262    0.00164    0.00178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162958    1.468522   14.202572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457773    3.679794   14.176688    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763983    1.470455   14.204772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027643    3.683518   14.185369    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321202    4.416377   16.335887    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053813    2.191200   16.356609    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732964    4.421842   16.254535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481385    2.180735   16.279463    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743175    5.917468   14.189756    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028632    8.136262   14.185683    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308089    5.893517   14.209206    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593450    8.141058   14.177734    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606315    6.633436   16.267423    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316805    8.832311   16.287516    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031237    6.632187   16.299373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313793    1.455163   14.194282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596328    3.685020   14.180931    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198497    4.425146   16.240226    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633418    2.174547   16.332176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170894    5.917350   14.179489    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458555    8.136493   14.175532    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752174    8.865003   16.262660    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460919    6.647165   16.289014    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177138    8.855415   16.255544    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435594    1.883709   19.760429    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408383    2.956769   17.243580    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723595    2.581496   20.040242    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002907    4.634372   19.660139    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183362    4.481552   18.597100    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751129    3.984112   19.678208    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372880    4.913657   18.538286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777713    1.502535   20.279427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667205    3.077589   20.315114    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375051    6.176276   19.674495    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358409    7.074618   18.575239    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097979    6.818944   20.124325    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025624    8.997116   19.656019    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202529    8.941238   18.581499    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811080    8.464563   19.711253    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343599    9.372437   18.551262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660712    5.886892   20.074494    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601357    7.614342   20.082919    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641601    2.732821   19.613058    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022358    4.564027   19.584134    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374044    0.385105   19.554060    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208035    2.315634   20.663845    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498005    7.022474   19.572933    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042076    8.898299   19.573414    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330901    4.861624   19.541310    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101871    6.759242   20.462168    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:53:05  -5.87   +inf  -270.401686    2             
iter:   2  00:54:09  -5.48  -3.76  -270.401721    2             
iter:   3  00:55:12  -6.44  -3.84  -270.400962    2             
iter:   4  00:56:15  -7.68  -5.18  -270.400963    2             

Converged after 4 iterations.

Dipole moment: (38.261871, -3.671909, 0.072177) |e|*Ang

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

Kinetic:       -609.035962
Potential:     +455.863730
External:        +0.000000
XC:            -127.942763
Entropy (-ST):   -0.517571
Local:          +10.972817
--------------------------
Free energy:   -270.659749
Extrapolated:  -270.400963

Fermi level: -2.26596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52635    0.23278
  0   296     -2.49022    0.22600
  0   297     -2.35224    0.17581
  0   298     -2.03210    0.02199

  1   295     -2.59920    0.24138
  1   296     -2.54496    0.23553
  1   297     -2.43717    0.21178
  1   298     -2.37374    0.18652



Forces in eV/Ang:
  0 Cu    0.00221   -0.00113    0.03746
  1 Cu   -0.00635   -0.00120    0.04792
  2 Cu   -0.00079   -0.00366    0.03900
  3 Cu    0.00323   -0.00056    0.02815
  4 Cu    0.00360   -0.02854   -0.08407
  5 Cu    0.01303    0.01695    0.04861
  6 Cu    0.00358   -0.03205   -0.04753
  7 Cu   -0.00189   -0.01235   -0.06521
  8 Cu   -0.00063    0.00324    0.00280
  9 Cu    0.00312    0.00155   -0.00181
 10 Cu    0.00289    0.00290    0.00210
 11 Cu   -0.00149    0.00307   -0.00913
 12 Cu   -0.00745    0.02561   -0.02501
 13 Cu   -0.00316    0.00770   -0.00014
 14 Cu   -0.00363    0.00743   -0.00613
 15 Cu   -0.00420    0.00573   -0.00151
 16 Cu   -0.00045    0.00288    0.04759
 17 Cu    0.00970   -0.00028    0.03824
 18 Cu    0.00550    0.00139    0.03589
 19 Cu   -0.00749   -0.00057    0.04010
 20 Cu   -0.00093   -0.05463   -0.02537
 21 Cu    0.01145    0.00278   -0.06477
 22 Cu   -0.01332    0.00411   -0.07472
 23 Cu    0.00172    0.00352   -0.00114
 24 Cu    0.00252    0.00437   -0.00138
 25 Cu    0.00142    0.00586   -0.00530
 26 Cu    0.00338    0.00270   -0.00136
 27 Cu    0.00412    0.00494   -0.00317
 28 Cu    0.00498    0.00488   -0.00251
 29 Cu    0.00008    0.01247   -0.00432
 30 Cu   -0.00008    0.00053    0.04762
 31 Cu    0.00400   -0.00043    0.04511
 32 Cu    0.01933    0.00255   -0.07775
 33 Cu    0.01207   -0.03042   -0.09147
 34 Cu    0.00385    0.00219   -0.00051
 35 Cu    0.00240    0.00083    0.00262
 36 Cu    0.00297    0.00714   -0.00610
 37 Cu   -0.00186    0.01202    0.01715
 38 Cu   -0.00307    0.00474    0.03987
 39 Cu   -0.00117    0.00492    0.05255
 40 Cu    0.00187   -0.01124   -0.08672
 41 Cu    0.01905   -0.01999   -0.07812
 42 Cu    0.01721   -0.00341   -0.04703
 43 Cu    0.00278    0.00305   -0.00308
 44 Cu    0.00132    0.00274   -0.00039
 45 Cu    0.00319    0.00806   -0.00367
 46 Cu    0.00236    0.00816   -0.00259
 47 Cu    0.00222    0.00687    0.00177
 48 H     0.02505    0.02634    0.03983
 49 H    -0.20562   -0.04191   -0.08515
 50 H     0.02251    0.01977    0.00557
 51 H    -0.00251    0.00594    0.00047
 52 H    -0.00522    0.00499    0.00670
 53 H     0.00655    0.00370    0.00873
 54 H    -0.00301    0.00099    0.00418
 55 H     0.02263    0.02619    0.00924
 56 H    -0.01093    0.02036   -0.00757
 57 H     0.00454    0.00253    0.00113
 58 H     0.00174    0.00138    0.00435
 59 H     0.00080    0.00253    0.00151
 60 H     0.00046   -0.00265   -0.00197
 61 H     0.00433   -0.00147    0.00086
 62 H     0.00045   -0.00347    0.00489
 63 H    -0.01220    0.01816    0.01358
 64 H    -0.00060    0.00048    0.00417
 65 H     0.00261   -0.00112   -0.00057
 66 O     0.04018   -0.00142    0.00451
 67 O    -0.00210    0.02506   -0.00773
 68 O     0.00358    0.01177    0.00110
 69 O     0.00906   -0.05630   -0.00700
 70 O     0.00076    0.00230   -0.00213
 71 O     0.00396   -0.00145    0.00102
 72 O     0.00022    0.00634   -0.00069
 73 O     0.00427    0.00376    0.00232

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162959    1.468524   14.202572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457772    3.679797   14.176692    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763983    1.470455   14.204774    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027643    3.683520   14.185373    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321206    4.416362   16.335896    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053822    2.191200   16.356613    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732963    4.421842   16.254531    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481387    2.180736   16.279459    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743174    5.917471   14.189756    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028631    8.136262   14.185685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308088    5.893517   14.209210    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593449    8.141060   14.177733    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606316    6.633439   16.267418    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316805    8.832314   16.287513    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031240    6.632189   16.299370    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313794    1.455164   14.194282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596330    3.685022   14.180932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198499    4.425146   16.240220    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633421    2.174544   16.332167    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170894    5.917352   14.179490    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458556    8.136493   14.175533    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752172    8.865007   16.262658    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460917    6.647168   16.289010    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177140    8.855418   16.255539    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435607    1.883760   19.760386    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408423    2.956765   17.243599    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723619    2.581486   20.040241    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002926    4.634267   19.660138    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183364    4.481423   18.597136    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751147    3.984124   19.678191    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372906    4.913688   18.538298    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777850    1.502628   20.279514    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667182    3.077655   20.315093    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375055    6.176276   19.674498    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358412    7.074619   18.575256    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097974    6.818935   20.124305    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025630    8.997115   19.656030    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202542    8.941256   18.581508    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811074    8.464543   19.711264    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343624    9.372404   18.551269    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660717    5.886855   20.074497    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601350    7.614300   20.082889    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641708    2.732771   19.613054    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022365    4.564028   19.584092    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374052    0.385155   19.554020    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208104    2.315291   20.663842    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497991    7.022471   19.572920    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042098    8.898293   19.573429    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330901    4.861634   19.541293    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101874    6.759224   20.462151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:15  -6.72   +inf  -270.401053    2             
iter:   2  01:00:18  -6.80  -4.43  -270.400971    2             
iter:   3  01:01:22  -7.79  -4.46  -270.400971    2             

Converged after 3 iterations.

Dipole moment: (38.255589, -3.670684, 0.072554) |e|*Ang

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

Kinetic:       -608.942798
Potential:     +455.780447
External:        +0.000000
XC:            -127.954046
Entropy (-ST):   -0.517576
Local:          +10.974215
--------------------------
Free energy:   -270.659758
Extrapolated:  -270.400971

Fermi level: -2.26594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52633    0.23278
  0   296     -2.49021    0.22600
  0   297     -2.35223    0.17581
  0   298     -2.03208    0.02199

  1   295     -2.59919    0.24138
  1   296     -2.54495    0.23553
  1   297     -2.43715    0.21177
  1   298     -2.37370    0.18651



Forces in eV/Ang:
  0 Cu    0.00240   -0.00104    0.03621
  1 Cu   -0.00630   -0.00120    0.04664
  2 Cu   -0.00099   -0.00367    0.03741
  3 Cu    0.00333   -0.00046    0.02663
  4 Cu    0.00365   -0.02857   -0.08358
  5 Cu    0.01326    0.01715    0.04909
  6 Cu    0.00299   -0.03204   -0.04748
  7 Cu   -0.00201   -0.01226   -0.06519
  8 Cu   -0.00014    0.00302    0.00311
  9 Cu    0.00343    0.00111   -0.00215
 10 Cu    0.00269    0.00335    0.00194
 11 Cu   -0.00174    0.00260   -0.00903
 12 Cu   -0.00795    0.02556   -0.02571
 13 Cu   -0.00276    0.00778   -0.00126
 14 Cu   -0.00292    0.00779   -0.00680
 15 Cu   -0.00425    0.00527   -0.00283
 16 Cu   -0.00048    0.00283    0.04621
 17 Cu    0.00955   -0.00023    0.03711
 18 Cu    0.00561    0.00124    0.03487
 19 Cu   -0.00734   -0.00051    0.03898
 20 Cu   -0.00078   -0.05464   -0.02552
 21 Cu    0.01136    0.00263   -0.06495
 22 Cu   -0.01339    0.00448   -0.07464
 23 Cu    0.00144    0.00320   -0.00139
 24 Cu    0.00274    0.00467   -0.00159
 25 Cu    0.00178    0.00574   -0.00550
 26 Cu    0.00375    0.00277   -0.00127
 27 Cu    0.00408    0.00510   -0.00422
 28 Cu    0.00516    0.00500   -0.00269
 29 Cu   -0.00021    0.01217   -0.00370
 30 Cu   -0.00007    0.00047    0.04631
 31 Cu    0.00386   -0.00049    0.04329
 32 Cu    0.01920    0.00220   -0.07763
 33 Cu    0.01260   -0.03035   -0.09107
 34 Cu    0.00355    0.00221   -0.00014
 35 Cu    0.00233    0.00093    0.00290
 36 Cu    0.00285    0.00729   -0.00722
 37 Cu   -0.00231    0.01178    0.01657
 38 Cu   -0.00315    0.00470    0.03836
 39 Cu   -0.00116    0.00494    0.05121
 40 Cu    0.00157   -0.01129   -0.08641
 41 Cu    0.01922   -0.01994   -0.07835
 42 Cu    0.01735   -0.00357   -0.04683
 43 Cu    0.00271    0.00319   -0.00321
 44 Cu    0.00074    0.00301   -0.00038
 45 Cu    0.00317    0.00801   -0.00413
 46 Cu    0.00270    0.00803   -0.00260
 47 Cu    0.00209    0.00700    0.00082
 48 H     0.02790    0.02196    0.04044
 49 H    -0.20576   -0.04171   -0.08536
 50 H     0.02493    0.01916    0.00464
 51 H    -0.00274    0.00564    0.00040
 52 H    -0.00482    0.00415    0.00449
 53 H     0.00670    0.00335    0.00873
 54 H    -0.00282    0.00119    0.00342
 55 H     0.01663    0.01241    0.00350
 56 H    -0.00328    0.00894   -0.00280
 57 H     0.00451    0.00269    0.00110
 58 H     0.00152    0.00154    0.00325
 59 H     0.00116    0.00256    0.00124
 60 H     0.00121   -0.00268   -0.00198
 61 H     0.00443   -0.00143    0.00141
 62 H     0.00178   -0.00140    0.00440
 63 H    -0.01205    0.01832    0.01148
 64 H    -0.00044    0.00077    0.00410
 65 H     0.00225   -0.00039   -0.00093
 66 O     0.03803    0.00116    0.00425
 67 O    -0.00186    0.01996   -0.00424
 68 O     0.00334    0.00910    0.00313
 69 O     0.01070   -0.04181   -0.00545
 70 O     0.00099    0.00249   -0.00080
 71 O     0.00333   -0.00219    0.00116
 72 O     0.00104    0.00702    0.00079
 73 O     0.00373    0.00264    0.00151

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|O   H  HO       H |  
 |   H|      OH    H     |  
 | H  |H Cu   HCu    OCu |  
 |   O|  H Cu    Cu    Cu|  
 |   H|    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     1.162962    1.468528   14.202572    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457771    3.679800   14.176697    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.763983    1.470457   14.204776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027644    3.683520   14.185380    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321212    4.416339   16.335907    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.053837    2.191202   16.356618    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732964    4.421841   16.254521    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481390    2.180736   16.279449    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743171    5.917475   14.189755    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028630    8.136263   14.185686    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308088    5.893517   14.209214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593449    8.141063   14.177731    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606316    6.633442   16.267409    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316805    8.832319   16.287506    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031244    6.632191   16.299364    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313795    1.455166   14.194281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596332    3.685025   14.180935    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.198503    4.425146   16.240206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.633426    2.174540   16.332151    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170893    5.917357   14.179490    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458556    8.136495   14.175533    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752170    8.865012   16.262652    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460913    6.647172   16.289003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177143    8.855421   16.255528    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435638    1.883823   19.760324    ( 0.0000,  0.0000,  0.0000)
  49 H      6.408483    2.956761   17.243627    ( 0.0000,  0.0000,  0.0000)
  50 H      6.723663    2.581468   20.040236    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002953    4.634107   19.660136    ( 0.0000,  0.0000,  0.0000)
  52 H      4.183368    4.481226   18.597182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751174    3.984141   19.678164    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372944    4.913735   18.538315    ( 0.0000,  0.0000,  0.0000)
  55 H      4.778035    1.502718   20.279624    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667175    3.077710   20.315079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375060    6.176276   19.674503    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358416    7.074620   18.575278    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097968    6.818922   20.124274    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025642    8.997112   19.656047    ( 0.0000,  0.0000,  0.0000)
  61 H      4.202562    8.941282   18.581522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811070    8.464519   19.711279    ( 0.0000,  0.0000,  0.0000)
  63 H      1.343661    9.372356   18.551272    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660723    5.886801   20.074503    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601337    7.614239   20.082843    ( 0.0000,  0.0000,  0.0000)
  66 O      7.641868    2.732700   19.613046    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022380    4.564012   19.584037    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374064    0.385223   19.553960    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208214    2.314804   20.663840    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497971    7.022468   19.572903    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042128    8.898278   19.573450    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330902    4.861651   19.541272    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101880    6.759196   20.462123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:25  -5.83   +inf  -270.401356    2             
iter:   2  01:07:29  -6.16  -4.05  -270.401068    2             
iter:   3  01:08:32  -6.85  -4.19  -270.400992    2             
iter:   4  01:09:35  -6.68  -4.75  -270.400954    2             
iter:   5  01:10:38  -7.40  -5.20  -270.400955    2             

Converged after 5 iterations.

Dipole moment: (38.246098, -3.668698, 0.072774) |e|*Ang

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

Kinetic:       -608.992221
Potential:     +455.827239
External:        +0.000000
XC:            -127.951314
Entropy (-ST):   -0.517571
Local:          +10.974127
--------------------------
Free energy:   -270.659740
Extrapolated:  -270.400955

Fermi level: -2.26563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52603    0.23278
  0   296     -2.48990    0.22601
  0   297     -2.35191    0.17581
  0   298     -2.03178    0.02200

  1   295     -2.59887    0.24138
  1   296     -2.54463    0.23553
  1   297     -2.43685    0.21178
  1   298     -2.37340    0.18651



Forces in eV/Ang:
  0 Cu    0.00240   -0.00108    0.03700
  1 Cu   -0.00628   -0.00117    0.04747
  2 Cu   -0.00100   -0.00372    0.03828
  3 Cu    0.00331   -0.00043    0.02754
  4 Cu    0.00365   -0.02854   -0.08367
  5 Cu    0.01320    0.01711    0.04896
  6 Cu    0.00306   -0.03201   -0.04757
  7 Cu   -0.00199   -0.01222   -0.06521
  8 Cu   -0.00022    0.00296    0.00286
  9 Cu    0.00352    0.00123   -0.00222
 10 Cu    0.00281    0.00329    0.00192
 11 Cu   -0.00176    0.00270   -0.00902
 12 Cu   -0.00784    0.02591   -0.02534
 13 Cu   -0.00302    0.00801   -0.00108
 14 Cu   -0.00294    0.00749   -0.00697
 15 Cu   -0.00376    0.00561   -0.00298
 16 Cu   -0.00045    0.00291    0.04700
 17 Cu    0.00955   -0.00028    0.03781
 18 Cu    0.00560    0.00132    0.03567
 19 Cu   -0.00729   -0.00058    0.03972
 20 Cu   -0.00079   -0.05466   -0.02561
 21 Cu    0.01137    0.00262   -0.06500
 22 Cu   -0.01336    0.00441   -0.07479
 23 Cu    0.00151    0.00325   -0.00128
 24 Cu    0.00268    0.00460   -0.00147
 25 Cu    0.00170    0.00574   -0.00536
 26 Cu    0.00375    0.00270   -0.00122
 27 Cu    0.00411    0.00492   -0.00396
 28 Cu    0.00511    0.00473   -0.00307
 29 Cu    0.00011    0.01212   -0.00418
 30 Cu   -0.00004    0.00043    0.04707
 31 Cu    0.00387   -0.00045    0.04422
 32 Cu    0.01924    0.00227   -0.07769
 33 Cu    0.01251   -0.03033   -0.09125
 34 Cu    0.00352    0.00220   -0.00033
 35 Cu    0.00226    0.00095    0.00275
 36 Cu    0.00274    0.00757   -0.00706
 37 Cu   -0.00251    0.01209    0.01625
 38 Cu   -0.00317    0.00478    0.03920
 39 Cu   -0.00121    0.00488    0.05201
 40 Cu    0.00164   -0.01130   -0.08654
 41 Cu    0.01916   -0.01998   -0.07837
 42 Cu    0.01731   -0.00355   -0.04691
 43 Cu    0.00276    0.00328   -0.00312
 44 Cu    0.00079    0.00289   -0.00032
 45 Cu    0.00324    0.00803   -0.00439
 46 Cu    0.00234    0.00808   -0.00288
 47 Cu    0.00209    0.00639    0.00027
 48 H     0.03163    0.01549    0.04171
 49 H    -0.20590   -0.04167   -0.08536
 50 H     0.02805    0.01912    0.00313
 51 H    -0.00377    0.00603    0.00042
 52 H    -0.00405    0.00391    0.00060
 53 H     0.00644    0.00287    0.00858
 54 H    -0.00291    0.00127    0.00179
 55 H     0.00667   -0.00593   -0.00561
 56 H     0.00722   -0.00553    0.00392
 57 H     0.00420    0.00308    0.00092
 58 H     0.00134    0.00155    0.00163
 59 H     0.00113    0.00244    0.00124
 60 H     0.00196   -0.00283   -0.00222
 61 H     0.00426   -0.00158    0.00174
 62 H     0.00385    0.00166    0.00373
 63 H    -0.01212    0.01847    0.00902
 64 H     0.00015    0.00179    0.00428
 65 H     0.00201    0.00006   -0.00109
 66 O     0.02786    0.01019    0.00525
 67 O    -0.00108    0.01913    0.00076
 68 O     0.00123    0.00416    0.00759
 69 O     0.00889    0.00528   -0.00385
 70 O     0.00214    0.00188    0.00114
 71 O     0.00157   -0.00301   -0.00028
 72 O     0.00119    0.00696    0.00236
 73 O     0.00333    0.00114    0.00208

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   767.635   767.628   0.8% |
 Symmetrize density:                         0.007     0.007   0.0% |
Forces:                                   4498.291  4498.291   4.4% |-|
Hamiltonian:                               488.715     1.441   0.0% |
 Atomic:                                    77.297     4.958   0.0% |
  XC Correction:                            72.339    72.339   0.1% |
 Calculate atomic Hamiltonians:            298.026   298.026   0.3% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.897     0.897   0.0% |
 XC 3D grid:                               111.049   111.049   0.1% |
LCAO initialization:                        84.645     0.173   0.0% |
 LCAO eigensolver:                           7.418     0.002   0.0% |
  Calculate projections:                     0.094     0.094   0.0% |
  DenseAtomicCorrection:                     0.112     0.112   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.380     0.380   0.0% |
  Potential matrix:                          6.788     6.788   0.0% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              73.110    73.110   0.1% |
 Set positions (LCAO WFS):                   3.943     0.843   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.452     2.452   0.0% |
  ST tci:                                    0.430     0.430   0.0% |
  mktci:                                     0.215     0.215   0.0% |
PWDescriptor:                                0.107     0.107   0.0% |
Redistribute:                                2.801     2.801   0.0% |
SCF-cycle:                               75701.766     1.799   0.0% |
 Davidson:                               67257.424 19912.831  19.6% |-------|
  Apply H:                                5588.025  5457.051   5.4% |-|
   HMM T:                                  130.973   130.973   0.1% |
  Subspace diag:                         10786.201     0.622   0.0% |
   calc_h_matrix:                         7368.065  1711.800   1.7% ||
    Apply H:                              5656.265  5522.587   5.4% |-|
     HMM T:                                133.678   133.678   0.1% |
   diagonalize:                            131.580   131.580   0.1% |
   rotate_psi:                            3285.934  3285.934   3.2% ||
  calc. matrices:                        22432.089 11344.752  11.2% |---|
   Apply H:                              11087.338 10827.556  10.6% |---|
    HMM T:                                 259.782   259.782   0.3% |
  diagonalize:                            1842.007  1842.007   1.8% ||
  rotate_psi:                             6696.271  6696.271   6.6% |--|
 Density:                                 4519.045     0.037   0.0% |
  Atomic density matrices:                  21.182    21.182   0.0% |
  Mix:                                    1800.522  1800.522   1.8% ||
  Multipole moments:                         1.682     1.682   0.0% |
  Pseudo density:                         2695.622  2695.574   2.7% ||
   Symmetrize density:                       0.048     0.048   0.0% |
 Hamiltonian:                             2836.313     8.836   0.0% |
  Atomic:                                  437.489    16.766   0.0% |
   XC Correction:                          420.724   420.724   0.4% |
  Calculate atomic Hamiltonians:          1728.005  1728.005   1.7% ||
  Communicate:                               0.017     0.017   0.0% |
  Poisson:                                   5.564     5.564   0.0% |
  XC 3D grid:                              656.401   656.401   0.6% |
 Orthonormalize:                          1087.185     0.113   0.0% |
  calc_s_matrix:                           129.109   129.109   0.1% |
  inverse-cholesky:                          6.918     6.918   0.0% |
  projections:                             699.781   699.781   0.7% |
  rotate_psi_s:                            251.264   251.264   0.2% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                   20125.758 20125.758  19.8% |-------|
-------------------------------------------------------------------
Total:                                             101669.718 100.0%

Date: Fri Aug 27 01:11:20 2021
