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

User:   hhkri@x099.nifl.fysik.dtu.dk
Date:   Wed Aug 25 16:43:05 2021
Arch:   x86_64
Pid:    31684
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177568.839541

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 264.18 MiB
  Calculator: 1162.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1079.09 MiB
      Arrays psit_nG: 685.72 MiB
      Eigensolver: 367.41 MiB
      Projections: 3.86 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165751    1.482052   14.192941    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452419    3.702832   14.195975    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736756    1.481316   14.197361    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012991    3.706830   14.213836    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307998    4.440447   16.304280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021857    2.216014   16.312237    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738754    4.441273   16.342577    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451365    2.208350   16.295504    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735764    5.927919   14.201238    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021476    8.155107   14.198914    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304693    5.927508   14.203017    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588280    8.157328   14.196741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586445    6.676352   16.292078    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306023    8.904971   16.303642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025883    6.675936   16.297022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303590    1.479406   14.196411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595340    3.707897   14.201925    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163110    4.444670   16.301739    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592376    2.219033   16.293677    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163383    5.932055   14.189387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450235    8.148385   14.200267    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735280    8.894848   16.286803    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447275    6.673588   16.315991    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163749    8.896591   16.282141    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217801    1.257879   20.032884    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057636    2.125740   19.037542    ( 0.0000,  0.0000,  0.0000)
  50 H      5.887952    2.089461   20.819021    ( 0.0000,  0.0000,  0.0000)
  51 H      2.868297    4.265841   19.998351    ( 0.0000,  0.0000,  0.0000)
  52 H      3.323452    4.628997   18.227545    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609606    3.583374   20.061252    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993854    4.651986   18.981998    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467892    1.280173   20.736689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.374248    3.171095   20.492180    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480908    5.923190   20.739729    ( 0.0000,  0.0000,  0.0000)
  58 H      6.807123    6.690975   20.960804    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798187    8.845591   20.033470    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001207    8.961106   19.007921    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665338    7.922187   20.409322    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004518    8.584149   18.952848    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682145    5.713434   20.479801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627642    7.302097   20.531387    ( 0.0000,  0.0000,  0.0000)
  65 O      7.369874    2.123817   19.971133    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868823    4.227930   19.872651    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108598    8.790064   19.919645    ( 0.0000,  0.0000,  0.0000)
  68 O      4.914845    2.131187   21.125804    ( 0.0000,  0.0000,  0.0000)
  69 O      0.106877    6.791789   21.061692    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821961    8.878052   19.980587    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118489    4.451394   19.947927    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155596    6.518362   20.840630    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:38  +0.56   +inf  -313.750089    3             
iter:   2  16:46:42  -1.46  -1.13  -301.078424    36            
iter:   3  16:47:45  -0.64  -1.18  -374.274767    36            
iter:   4  16:48:48  -0.41  -1.04  -316.349538    38            
iter:   5  16:49:52  -1.74  -1.39  -284.297971    2             
iter:   6  16:50:55  -2.13  -1.56  -275.952702    3             
iter:   7  16:51:58  -1.79  -1.63  -267.278362    4             
iter:   8  16:53:02  -2.80  -1.71  -266.558276    4             
iter:   9  16:54:05  -1.57  -1.75  -267.216418    36            
iter:  10  16:55:08  -2.41  -1.90  -266.980370    3             
iter:  11  16:56:12  -2.33  -1.96  -265.593527    35            
iter:  12  16:57:15  -2.13  -2.12  -266.213699    4             
iter:  13  16:58:19  -3.01  -2.02  -265.142989    3             
iter:  14  16:59:22  -3.12  -2.38  -265.071248    4             
iter:  15  17:00:25  -3.04  -2.53  -265.042742    4             
iter:  16  17:01:29  -4.01  -2.55  -264.970080    3             
iter:  17  17:02:32  -4.12  -2.83  -264.956817    3             
iter:  18  17:03:35  -4.68  -3.13  -264.956787    3             
iter:  19  17:04:39  -5.64  -3.23  -264.955797    3             
iter:  20  17:05:42  -4.92  -3.27  -264.954823    3             
iter:  21  17:06:46  -5.67  -3.47  -264.955004    3             
iter:  22  17:07:49  -6.11  -3.61  -264.954867    3             
iter:  23  17:08:52  -5.49  -3.72  -264.955148    3             
iter:  24  17:09:56  -5.99  -3.78  -264.954858    3             
iter:  25  17:10:59  -6.96  -4.04  -264.954861    2             
iter:  26  17:12:03  -6.48  -4.08  -264.954891    2             
iter:  27  17:13:06  -7.48  -4.17  -264.954881    2             

Converged after 27 iterations.

Dipole moment: (24.556015, 12.597799, -0.651412) |e|*Ang

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

Kinetic:       -623.901313
Potential:     +468.293013
External:        +0.000000
XC:            -120.042038
Entropy (-ST):   -0.558335
Local:          +10.974625
--------------------------
Free energy:   -265.234049
Extrapolated:  -264.954881

Fermi level: -2.86481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13731    0.23462
  0   295     -3.04035    0.21316
  0   296     -3.01002    0.20258
  0   297     -2.88969    0.14047

  1   294     -3.19387    0.24103
  1   295     -3.14847    0.23616
  1   296     -3.09691    0.22765
  1   297     -2.98314    0.19139



Forces in eV/Ang:
  0 Cu    0.00738   -0.00237    0.03832
  1 Cu    0.00626   -0.00267    0.04587
  2 Cu   -0.01532   -0.00037    0.04291
  3 Cu   -0.00536    0.00443    0.04922
  4 Cu    0.01853   -0.00382   -0.03395
  5 Cu    0.00455   -0.00932    0.00013
  6 Cu   -0.01162    0.01591    0.02927
  7 Cu   -0.00288   -0.00278    0.00156
  8 Cu    0.00659    0.00368    0.01385
  9 Cu    0.00954    0.01987    0.01006
 10 Cu   -0.00435    0.01492    0.01990
 11 Cu   -0.01027    0.01131    0.00309
 12 Cu    0.06083    0.00896   -0.04448
 13 Cu    0.03128   -0.04879   -0.06647
 14 Cu   -0.31547    0.15793    0.91064
 15 Cu   -0.00611    0.02961   -0.00190
 16 Cu   -0.00413   -0.00149    0.04246
 17 Cu    0.00261    0.01783    0.03007
 18 Cu   -0.00032   -0.00245    0.04759
 19 Cu    0.00142    0.00932    0.04803
 20 Cu   -0.00189   -0.00746   -0.00430
 21 Cu    0.01049   -0.01061   -0.01166
 22 Cu   -0.01316   -0.00198   -0.01826
 23 Cu   -0.00550   -0.01771    0.00932
 24 Cu    0.00058   -0.01679    0.01003
 25 Cu   -0.03099   -0.00536    0.00634
 26 Cu   -0.00856    0.00976   -0.00703
 27 Cu    0.03140   -0.00920   -0.01094
 28 Cu    0.00390   -0.00625   -0.01957
 29 Cu   -0.02663   -0.01058    0.01265
 30 Cu    0.00934    0.00170    0.05481
 31 Cu    0.00032   -0.01118    0.03574
 32 Cu    0.00338   -0.00105   -0.00291
 33 Cu   -0.00206    0.00006   -0.04129
 34 Cu   -0.00119    0.00793    0.00834
 35 Cu   -0.00089   -0.00236    0.00838
 36 Cu    0.11274    0.01679    0.04616
 37 Cu   -0.01380   -0.01268   -0.04381
 38 Cu    0.00538   -0.00311    0.05355
 39 Cu   -0.00272    0.00593    0.05107
 40 Cu   -0.00046    0.00874   -0.03207
 41 Cu    0.00540    0.00029   -0.02644
 42 Cu    0.00412    0.00160   -0.02896
 43 Cu    0.03864   -0.01629    0.06505
 44 Cu    0.00957   -0.01148    0.00198
 45 Cu    0.00098    0.01015   -0.03877
 46 Cu    0.02879   -0.09727    0.05580
 47 Cu   -0.00083   -0.00313   -0.02653
 48 H     0.01109    0.01392    0.00419
 49 H    -0.07932    0.00509   -0.31497
 50 H    -0.27853    0.02899    0.00641
 51 H     0.27144   -0.22853    0.43341
 52 H     0.73211   -0.46018   -0.52014
 53 H     0.00135    0.00926    0.01930
 54 H     0.03006   -0.02049    0.12527
 55 H     0.20809    0.44231    0.09482
 56 H    -0.43155    0.48304   -0.51711
 57 H     0.04021   -0.07272   -0.00735
 58 H    -0.06494   -0.00001    0.01551
 59 H     0.05702   -0.01098    0.00667
 60 H    -0.01477   -0.01136    0.07694
 61 H    -0.01938   -0.05462    0.04142
 62 H     0.00219   -0.00068    0.09387
 63 H    -0.11535   -0.22574   -0.07397
 64 H     0.00237   -0.01708    0.03516
 65 O     0.09029   -0.01699    0.34667
 66 O     0.25472   -0.83932   -0.15964
 67 O    -0.00841    0.01608   -0.07614
 68 O    -0.45862    0.68138   -0.76006
 69 O     0.04349    0.12075   -0.03214
 70 O    -0.06017   -0.07013   -0.06475
 71 O    -0.21686    0.08252   -0.06304
 72 O     0.10070    0.25597    0.00127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165816    1.482089   14.193074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452517    3.703031   14.196074    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736713    1.481466   14.197555    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012881    3.706946   14.213874    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308607    4.440539   16.303825    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022169    2.215524   16.311561    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735602    4.442852   16.351713    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451304    2.208639   16.295472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735709    5.927740   14.201331    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021481    8.154939   14.199011    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304383    5.927454   14.203076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588195    8.157426   14.196667    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586753    6.676265   16.291957    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306062    8.904912   16.303436    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025622    6.675834   16.297140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303578    1.479486   14.196490    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595336    3.707877   14.202011    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164236    4.444839   16.302203    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592239    2.218907   16.293227    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163768    5.931892   14.190029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450331    8.148265   14.200289    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735289    8.894948   16.286404    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447562    6.672618   16.316553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163739    8.896559   16.281864    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217952    1.257994   20.032923    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056812    2.125761   19.034449    ( 0.0000,  0.0000,  0.0000)
  50 H      5.885159    2.089732   20.819204    ( 0.0000,  0.0000,  0.0000)
  51 H      2.871044    4.263543   20.002673    ( 0.0000,  0.0000,  0.0000)
  52 H      3.330271    4.624710   18.221800    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609632    3.583455   20.061457    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994144    4.651794   18.983281    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470001    1.284591   20.737731    ( 0.0000,  0.0000,  0.0000)
  56 H      4.369867    3.176062   20.486909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481292    5.922450   20.739690    ( 0.0000,  0.0000,  0.0000)
  58 H      6.806435    6.690946   20.960960    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798760    8.845399   20.033541    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001067    8.960937   19.008713    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665109    7.921584   20.409750    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004523    8.584063   18.953787    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680998    5.711108   20.479041    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627657    7.301863   20.531753    ( 0.0000,  0.0000,  0.0000)
  65 O      7.370833    2.123632   19.974620    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871389    4.219525   19.870993    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108506    8.790160   19.918877    ( 0.0000,  0.0000,  0.0000)
  68 O      4.910253    2.138001   21.118264    ( 0.0000,  0.0000,  0.0000)
  69 O      0.107276    6.792987   21.061374    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821360    8.877260   19.979952    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116316    4.452220   19.947319    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156604    6.520856   20.840638    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:12  -3.96   +inf  -265.033367    3             
iter:   2  17:22:15  -4.18  -3.00  -265.026401    3             
iter:   3  17:23:18  -4.78  -3.10  -265.014139    3             
iter:   4  17:24:22  -5.32  -3.41  -265.011948    3             
iter:   5  17:25:25  -5.36  -3.76  -265.011396    3             
iter:   6  17:26:28  -5.62  -3.81  -265.011152    3             
iter:   7  17:27:32  -6.23  -4.08  -265.011134    2             
iter:   8  17:28:35  -6.79  -4.17  -265.011120    2             
iter:   9  17:29:39  -6.47  -4.20  -265.011026    2             
iter:  10  17:30:42  -7.83  -4.54  -265.011023    2             

Converged after 10 iterations.

Dipole moment: (24.562048, 12.666029, -0.660765) |e|*Ang

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

Kinetic:       -623.812255
Potential:     +468.317056
External:        +0.000000
XC:            -120.196450
Entropy (-ST):   -0.558214
Local:          +10.959732
--------------------------
Free energy:   -265.290130
Extrapolated:  -265.011023

Fermi level: -2.87251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14485    0.23460
  0   295     -3.04751    0.21299
  0   296     -3.01761    0.20254
  0   297     -2.89722    0.14037

  1   294     -3.20258    0.24111
  1   295     -3.15632    0.23617
  1   296     -3.10469    0.22767
  1   297     -2.99092    0.19142



Forces in eV/Ang:
  0 Cu    0.00745   -0.00239    0.03574
  1 Cu    0.00621   -0.00244    0.04287
  2 Cu   -0.01546   -0.00032    0.03966
  3 Cu   -0.00533    0.00446    0.04640
  4 Cu    0.01878   -0.00418   -0.03276
  5 Cu    0.00474   -0.00952    0.00129
  6 Cu   -0.01149    0.01596    0.02997
  7 Cu   -0.00270   -0.00298    0.00291
  8 Cu    0.00667    0.00320    0.01211
  9 Cu    0.01571    0.02096    0.01590
 10 Cu   -0.00407    0.01576    0.01905
 11 Cu   -0.01748    0.01559    0.01523
 12 Cu    0.05169    0.00866   -0.03842
 13 Cu    0.02635   -0.03971   -0.06160
 14 Cu   -0.28777    0.14348    0.88518
 15 Cu   -0.00356    0.02660   -0.00065
 16 Cu   -0.00451   -0.00129    0.03980
 17 Cu    0.00251    0.01771    0.02711
 18 Cu   -0.00005   -0.00240    0.04468
 19 Cu    0.00145    0.00897    0.04517
 20 Cu   -0.00172   -0.00726   -0.00331
 21 Cu    0.01076   -0.01065   -0.01117
 22 Cu   -0.01254   -0.00159   -0.01606
 23 Cu   -0.00386   -0.02367    0.01615
 24 Cu    0.00061   -0.01622    0.00883
 25 Cu   -0.02984   -0.00548    0.00631
 26 Cu   -0.00783    0.00856   -0.00762
 27 Cu    0.02869   -0.00817   -0.00756
 28 Cu    0.00389   -0.00811   -0.01430
 29 Cu   -0.02307   -0.01166    0.01600
 30 Cu    0.00941    0.00173    0.05155
 31 Cu    0.00036   -0.01133    0.03291
 32 Cu    0.00301   -0.00085   -0.00161
 33 Cu   -0.00245    0.00020   -0.03988
 34 Cu   -0.00159    0.00740    0.00536
 35 Cu   -0.00068   -0.00133    0.00732
 36 Cu    0.09867    0.01273    0.04030
 37 Cu   -0.01264   -0.01118   -0.02995
 38 Cu    0.00544   -0.00307    0.05087
 39 Cu   -0.00269    0.00572    0.04828
 40 Cu   -0.00076    0.00792   -0.02976
 41 Cu    0.00556    0.00055   -0.02575
 42 Cu    0.00326    0.00181   -0.02774
 43 Cu    0.03596   -0.01508    0.06131
 44 Cu    0.00877   -0.01150    0.00270
 45 Cu   -0.00065    0.00909   -0.03466
 46 Cu    0.02614   -0.08263    0.05094
 47 Cu    0.00118   -0.00443   -0.02171
 48 H     0.02931   -0.01214    0.01267
 49 H     0.01174    0.00605   -0.03586
 50 H    -0.28272    0.05845    0.00784
 51 H     0.31403   -0.22839    0.40906
 52 H     0.71072   -0.45443   -0.53603
 53 H    -0.01042   -0.00285    0.01997
 54 H     0.01742   -0.00319    0.03618
 55 H     0.14254    0.38339    0.05984
 56 H    -0.44896    0.52709   -0.56943
 57 H     0.02015   -0.02122    0.00923
 58 H    -0.03320    0.01070    0.01681
 59 H     0.02823   -0.01314    0.00443
 60 H    -0.00968   -0.00917    0.03174
 61 H    -0.01741   -0.04506    0.03339
 62 H    -0.00549   -0.01431    0.03320
 63 H    -0.01818   -0.07483   -0.00463
 64 H    -0.03797    0.04758    0.01019
 65 O    -0.01741   -0.00198    0.02807
 66 O     0.19469   -0.75127   -0.13075
 67 O    -0.01398    0.00639   -0.00845
 68 O    -0.32973    0.61077   -0.65614
 69 O     0.02559    0.04731   -0.05399
 70 O    -0.03626   -0.08255   -0.01845
 71 O    -0.17215    0.07315    0.03356
 72 O     0.01794   -0.00109   -0.05955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165950    1.482158   14.193334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452778    3.703444   14.196342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736628    1.481776   14.197946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012593    3.707222   14.214072    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309731    4.440716   16.302995    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022744    2.214642   16.310274    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729550    4.445875   16.369798    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451209    2.209203   16.295447    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735617    5.927316   14.201595    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021492    8.154606   14.199199    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303770    5.927344   14.203203    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588030    8.157610   14.196518    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587355    6.676092   16.291773    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306140    8.904765   16.303100    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025124    6.675609   16.297433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303549    1.479640   14.196624    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595320    3.707841   14.202168    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166351    4.445133   16.303068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591973    2.218668   16.292498    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164517    5.931577   14.191299    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450515    8.148033   14.200336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735291    8.895141   16.285668    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448112    6.670821   16.317623    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163745    8.896481   16.281382    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218381    1.257982   20.033102    ( 0.0000,  0.0000,  0.0000)
  49 H      7.056228    2.125873   19.031217    ( 0.0000,  0.0000,  0.0000)
  50 H      5.879495    2.090646   20.819354    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876994    4.258935   20.011147    ( 0.0000,  0.0000,  0.0000)
  52 H      3.344782    4.615502   18.211127    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609528    3.583505   20.061854    ( 0.0000,  0.0000,  0.0000)
  54 H      0.994609    4.651575   18.984813    ( 0.0000,  0.0000,  0.0000)
  55 H      4.473467    1.292854   20.739257    ( 0.0000,  0.0000,  0.0000)
  56 H      4.360975    3.186285   20.475897    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481878    5.921558   20.739729    ( 0.0000,  0.0000,  0.0000)
  58 H      6.805478    6.691065   20.961288    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799588    8.845149   20.033651    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000826    8.960729   19.009760    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664739    7.920587   20.410496    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004481    8.583893   18.955003    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679758    5.708239   20.478323    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627254    7.302237   20.532183    ( 0.0000,  0.0000,  0.0000)
  65 O      7.371453    2.123456   19.978055    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875845    4.203593   19.868067    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108274    8.790373   19.918098    ( 0.0000,  0.0000,  0.0000)
  68 O      4.902436    2.150967   21.104091    ( 0.0000,  0.0000,  0.0000)
  69 O      0.107951    6.794601   21.060483    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820414    8.875702   19.979165    ( 0.0000,  0.0000,  0.0000)
  71 O      1.112442    4.453780   19.947128    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157710    6.523143   20.839984    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:39:17  -3.49   +inf  -265.161642    4             
iter:   2  17:40:21  -3.87  -2.84  -265.139731    3             
iter:   3  17:41:24  -4.35  -2.94  -265.117365    3             
iter:   4  17:42:27  -4.90  -3.18  -265.109650    3             
iter:   5  17:43:31  -4.80  -3.53  -265.108639    2             
iter:   6  17:44:34  -5.35  -3.53  -265.107257    3             
iter:   7  17:45:37  -5.60  -3.86  -265.107221    2             
iter:   8  17:46:41  -6.32  -4.01  -265.107189    2             
iter:   9  17:47:44  -5.91  -3.99  -265.107143    2             
iter:  10  17:48:48  -7.22  -4.34  -265.107072    2             
iter:  11  17:49:51  -6.36  -4.46  -265.107026    2             
iter:  12  17:50:54  -7.40  -4.57  -265.107018    2             
iter:  13  17:51:58  -7.45  -4.61  -265.107033    2             

Converged after 13 iterations.

Dipole moment: (24.549333, 12.800843, -0.674520) |e|*Ang

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

Kinetic:       -623.839712
Potential:     +468.403572
External:        +0.000000
XC:            -120.353445
Entropy (-ST):   -0.557874
Local:          +10.961488
--------------------------
Free energy:   -265.385970
Extrapolated:  -265.107033

Fermi level: -2.88481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15704    0.23458
  0   295     -3.05880    0.21267
  0   296     -3.02997    0.20256
  0   297     -2.90906    0.14008

  1   294     -3.21720    0.24131
  1   295     -3.16812    0.23611
  1   296     -3.11729    0.22773
  1   297     -3.00301    0.19133



Forces in eV/Ang:
  0 Cu    0.00757   -0.00246    0.03473
  1 Cu    0.00636   -0.00173    0.04216
  2 Cu   -0.01594   -0.00030    0.03901
  3 Cu   -0.00533    0.00494    0.04589
  4 Cu    0.01925   -0.00373   -0.03313
  5 Cu    0.00555   -0.00863    0.00174
  6 Cu   -0.01232    0.01698    0.03024
  7 Cu   -0.00304   -0.00210    0.00395
  8 Cu    0.00676    0.00405    0.00845
  9 Cu    0.02262    0.02260    0.02270
 10 Cu   -0.00319    0.01549    0.01316
 11 Cu   -0.02682    0.02133    0.03049
 12 Cu    0.03727    0.00712   -0.03721
 13 Cu    0.01934   -0.02442   -0.05828
 14 Cu   -0.24562    0.12179    0.84533
 15 Cu   -0.00123    0.02573    0.00039
 16 Cu   -0.00500   -0.00111    0.03952
 17 Cu    0.00227    0.01743    0.02601
 18 Cu    0.00031   -0.00233    0.04470
 19 Cu    0.00166    0.00817    0.04476
 20 Cu   -0.00246   -0.00850   -0.00367
 21 Cu    0.01060   -0.01112   -0.01205
 22 Cu   -0.01257   -0.00140   -0.01370
 23 Cu   -0.00177   -0.03125    0.02435
 24 Cu    0.00074   -0.01525    0.00628
 25 Cu   -0.02659   -0.00515    0.00360
 26 Cu   -0.00780    0.00639   -0.00907
 27 Cu    0.02533   -0.00848   -0.01079
 28 Cu    0.00411   -0.00994   -0.01915
 29 Cu   -0.01948   -0.01438    0.01355
 30 Cu    0.00976    0.00170    0.05088
 31 Cu    0.00024   -0.01110    0.03191
 32 Cu    0.00256    0.00019   -0.00162
 33 Cu   -0.00208    0.00087   -0.03968
 34 Cu   -0.00235    0.00747    0.00134
 35 Cu    0.00008    0.00021    0.00595
 36 Cu    0.07712    0.00725    0.03362
 37 Cu   -0.01014   -0.00803   -0.03515
 38 Cu    0.00552   -0.00294    0.05015
 39 Cu   -0.00267    0.00513    0.04757
 40 Cu   -0.00073    0.00608   -0.02868
 41 Cu    0.00635   -0.00064   -0.02643
 42 Cu    0.00354    0.00145   -0.02845
 43 Cu    0.03085   -0.01462    0.05333
 44 Cu    0.00867   -0.01242    0.00183
 45 Cu   -0.00072    0.00650   -0.03501
 46 Cu    0.02205   -0.06437    0.04335
 47 Cu    0.00165   -0.00555   -0.02585
 48 H     0.03816   -0.02148    0.02095
 49 H     0.09529    0.00859    0.23602
 50 H    -0.25937    0.11298    0.00241
 51 H     0.34781   -0.23206    0.35535
 52 H     0.66347   -0.44189   -0.58102
 53 H    -0.02967   -0.02249    0.01894
 54 H     0.00422    0.01310   -0.06045
 55 H     0.02840    0.28283    0.00585
 56 H    -0.47908    0.60250   -0.65615
 57 H    -0.00356    0.03951    0.02628
 58 H     0.01608    0.02564    0.01750
 59 H    -0.01609   -0.01380   -0.00038
 60 H    -0.00518   -0.00498   -0.02181
 61 H    -0.01425   -0.03207    0.02199
 62 H    -0.01282   -0.02985   -0.03728
 63 H     0.09090    0.08462    0.06759
 64 H    -0.06508    0.09252   -0.00881
 65 O    -0.10228    0.01047   -0.25578
 66 O     0.11453   -0.61351   -0.08220
 67 O    -0.01585   -0.00134    0.07248
 68 O    -0.15612    0.48673   -0.46792
 69 O    -0.00242   -0.02702   -0.06853
 70 O     0.01433   -0.09207    0.03770
 71 O    -0.10209    0.06392    0.13653
 72 O    -0.07101   -0.23771   -0.11991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166161    1.482267   14.193703    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453299    3.704108   14.196887    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736511    1.482254   14.198492    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012026    3.707727   14.214600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311216    4.440959   16.301822    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023514    2.213542   16.308420    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720944    4.450154   16.396894    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451112    2.210089   16.295503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735505    5.926539   14.202154    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021517    8.154112   14.199470    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302880    5.927181   14.203385    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587781    8.157854   14.196290    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588260    6.675799   16.291532    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306267    8.904488   16.302601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024394    6.675193   16.297917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303493    1.479875   14.196790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595280    3.707795   14.202376    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169247    4.445477   16.304250    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591600    2.218345   16.291447    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165599    5.931102   14.193171    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450794    8.147693   14.200394    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735283    8.895407   16.284608    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448895    6.668371   16.319111    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163779    8.896344   16.280671    ( 0.0000,  0.0000,  0.0000)
  48 H      0.219060    1.257813   20.033547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057115    2.126241   19.031088    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871079    2.093045   20.818893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886639    4.251845   20.023530    ( 0.0000,  0.0000,  0.0000)
  52 H      3.369246    4.599721   18.197248    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608986    3.583320   20.062390    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995129    4.651482   18.985238    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476785    1.303981   20.740199    ( 0.0000,  0.0000,  0.0000)
  56 H      4.347288    3.202231   20.458121    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482452    5.921341   20.739925    ( 0.0000,  0.0000,  0.0000)
  58 H      6.805037    6.691652   20.961802    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800105    8.845168   20.033717    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000505    8.960764   19.010299    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664405    7.919577   20.411374    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004362    8.583761   18.955601    ( 0.0000,  0.0000,  0.0000)
  63 H      4.679805    5.707147   20.478663    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626084    7.304111   20.532378    ( 0.0000,  0.0000,  0.0000)
  65 O      7.370355    2.123510   19.977712    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881027    4.181616   19.864184    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107898    8.790897   19.918388    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893308    2.169154   21.084811    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108711    6.795741   21.058776    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819757    8.873572   19.978897    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107666    4.456004   19.948622    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157765    6.522431   20.837863    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:49  -3.12   +inf  -265.454915    4             
iter:   2  17:59:52  -3.19  -2.54  -265.378934    4             
iter:   3  18:00:56  -3.72  -2.64  -265.263251    3             
iter:   4  18:01:59  -4.61  -2.97  -265.239409    3             
iter:   5  18:03:02  -4.48  -3.43  -265.239020    3             
iter:   6  18:04:06  -5.25  -3.33  -265.236139    3             
iter:   7  18:05:09  -4.99  -3.59  -265.234942    2             
iter:   8  18:06:12  -5.95  -3.89  -265.234682    3             
iter:   9  18:07:16  -5.93  -3.98  -265.234789    2             
iter:  10  18:08:19  -6.29  -4.02  -265.234648    3             
iter:  11  18:09:23  -6.62  -4.19  -265.234586    2             
iter:  12  18:10:26  -6.49  -4.27  -265.234526    2             
iter:  13  18:11:29  -6.61  -4.46  -265.234589    2             
iter:  14  18:12:33  -7.38  -4.61  -265.234582    2             
iter:  15  18:13:36  -6.98  -4.68  -265.234559    2             
iter:  16  18:14:39  -8.17  -4.89  -265.234565    2             

Converged after 16 iterations.

Dipole moment: (24.491563, 12.972660, -0.696282) |e|*Ang

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

Kinetic:       -622.841752
Potential:     +467.658292
External:        +0.000000
XC:            -120.736696
Entropy (-ST):   -0.557416
Local:          +10.964299
--------------------------
Free energy:   -265.513273
Extrapolated:  -265.234565

Fermi level: -2.90166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17378    0.23457
  0   295     -3.07433    0.21225
  0   296     -3.04707    0.20266
  0   297     -2.92519    0.13964

  1   294     -3.23682    0.24154
  1   295     -3.18459    0.23606
  1   296     -3.13470    0.22784
  1   297     -3.01969    0.19125



Forces in eV/Ang:
  0 Cu    0.00724   -0.00246    0.03890
  1 Cu    0.00653   -0.00262    0.04575
  2 Cu   -0.01655   -0.00011    0.04315
  3 Cu   -0.00587    0.00391    0.05007
  4 Cu    0.01848   -0.00481   -0.02917
  5 Cu    0.00556   -0.00895    0.00533
  6 Cu   -0.01212    0.01634    0.03265
  7 Cu   -0.00333   -0.00270    0.00764
  8 Cu    0.00883    0.00319    0.00604
  9 Cu    0.02825    0.02404    0.03650
 10 Cu   -0.00481    0.01157    0.00786
 11 Cu   -0.03714    0.02640    0.04882
 12 Cu    0.01769    0.00725   -0.02469
 13 Cu    0.00655   -0.00422   -0.04455
 14 Cu   -0.17964    0.08789    0.77320
 15 Cu    0.00097    0.02395    0.00691
 16 Cu   -0.00509   -0.00090    0.04375
 17 Cu    0.00247    0.01871    0.02970
 18 Cu    0.00028   -0.00231    0.04896
 19 Cu    0.00194    0.00893    0.04881
 20 Cu   -0.00242   -0.00776   -0.00161
 21 Cu    0.00995   -0.01039   -0.00940
 22 Cu   -0.01076   -0.00004   -0.00721
 23 Cu   -0.00296   -0.03699    0.03960
 24 Cu   -0.00093   -0.01376    0.00483
 25 Cu   -0.01886   -0.00208    0.00186
 26 Cu   -0.00460    0.00273   -0.00850
 27 Cu    0.02401   -0.00791   -0.00851
 28 Cu    0.00545   -0.01387   -0.01826
 29 Cu   -0.01728   -0.01774    0.01855
 30 Cu    0.01070    0.00179    0.05419
 31 Cu    0.00068   -0.01253    0.03541
 32 Cu    0.00287    0.00028    0.00145
 33 Cu   -0.00151    0.00026   -0.03508
 34 Cu   -0.00266    0.00609   -0.00249
 35 Cu    0.00333    0.00252    0.00644
 36 Cu    0.04663    0.00138    0.02765
 37 Cu   -0.00249   -0.00463   -0.03119
 38 Cu    0.00558   -0.00282    0.05426
 39 Cu   -0.00318    0.00615    0.05182
 40 Cu   -0.00039    0.00525   -0.02286
 41 Cu    0.00607   -0.00051   -0.02335
 42 Cu    0.00246    0.00231   -0.02419
 43 Cu    0.02458   -0.01167    0.04599
 44 Cu    0.00713   -0.01340    0.00411
 45 Cu   -0.00448    0.00068   -0.03035
 46 Cu    0.01440   -0.03564    0.03702
 47 Cu    0.00476   -0.00830   -0.02404
 48 H     0.01465    0.01293    0.01460
 49 H     0.08085    0.00639    0.21869
 50 H    -0.19563    0.17778   -0.01447
 51 H     0.32713   -0.23571    0.29387
 52 H     0.59669   -0.42251   -0.61003
 53 H    -0.04580   -0.02778    0.01847
 54 H     0.00719    0.00931   -0.05008
 55 H    -0.07745    0.20379   -0.03184
 56 H    -0.49505    0.66782   -0.74005
 57 H    -0.01248    0.04857    0.02466
 58 H     0.05614    0.02801    0.01519
 59 H    -0.04225   -0.01600   -0.00082
 60 H    -0.00527   -0.00432   -0.03182
 61 H    -0.01233   -0.02125    0.01439
 62 H    -0.01339   -0.02904   -0.03751
 63 H     0.10846    0.09295    0.06622
 64 H    -0.03626    0.03408    0.00545
 65 O    -0.04010   -0.02372   -0.22311
 66 O     0.04795   -0.43468   -0.05764
 67 O    -0.02299   -0.01347    0.07601
 68 O    -0.00641    0.24430   -0.21724
 69 O    -0.03671   -0.03515   -0.05494
 70 O     0.04749   -0.10674    0.04156
 71 O    -0.04567    0.06022    0.12720
 72 O    -0.11300   -0.20192   -0.12976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166184    1.482273   14.193725    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453366    3.704167   14.196981    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736499    1.482281   14.198518    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011949    3.707785   14.214701    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311252    4.440974   16.301781    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023529    2.213538   16.308332    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720528    4.450353   16.398744    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451116    2.210165   16.295546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735496    5.926451   14.202254    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021516    8.154079   14.199488    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302836    5.927177   14.203396    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587770    8.157858   14.196276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588330    6.675772   16.291533    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306281    8.904448   16.302574    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024340    6.675139   16.297979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303486    1.479890   14.196793    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595277    3.707796   14.202388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169350    4.445475   16.304299    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591594    2.218333   16.291391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165662    5.931072   14.193294    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450812    8.147671   14.200399    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735272    8.895411   16.284553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448929    6.668292   16.319182    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163794    8.896326   16.280631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.219029    1.257884   20.033586    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057375    2.126308   19.031532    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870618    2.093536   20.818641    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887330    4.251298   20.024326    ( 0.0000,  0.0000,  0.0000)
  52 H      3.371721    4.598042   18.197036    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608851    3.583273   20.062411    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995161    4.651484   18.985055    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476522    1.304492   20.739943    ( 0.0000,  0.0000,  0.0000)
  56 H      4.346331    3.203370   20.456562    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482451    5.921485   20.739924    ( 0.0000,  0.0000,  0.0000)
  58 H      6.805250    6.691770   20.961836    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799992    8.845269   20.033706    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000480    8.960847   19.010178    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664438    7.919631   20.411380    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004358    8.583826   18.955504    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680069    5.707516   20.478859    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626008    7.304303   20.532364    ( 0.0000,  0.0000,  0.0000)
  65 O      7.370133    2.123472   19.977131    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880966    4.180754   19.863767    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107853    8.790985   19.918597    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893237    2.169890   21.084077    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108680    6.795664   21.058639    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819883    8.873467   19.978991    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107566    4.456147   19.948904    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157477    6.522036   20.837556    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:20:27  -5.42   +inf  -265.243408    3             
iter:   2  18:21:30  -6.32  -3.84  -265.243160    3             
iter:   3  18:22:34  -6.24  -4.12  -265.243202    3             
iter:   4  18:23:37  -6.77  -4.04  -265.243078    2             
iter:   5  18:24:41  -6.88  -4.44  -265.243014    2             
iter:   6  18:25:44  -7.14  -4.48  -265.243022    2             
iter:   7  18:26:47  -7.62  -4.75  -265.243036    2             

Converged after 7 iterations.

Dipole moment: (24.486204, 12.977092, -0.696359) |e|*Ang

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

Kinetic:       -622.811401
Potential:     +467.642051
External:        +0.000000
XC:            -120.762763
Entropy (-ST):   -0.557386
Local:          +10.967769
--------------------------
Free energy:   -265.521729
Extrapolated:  -265.243036

Fermi level: -2.90189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17401    0.23457
  0   295     -3.07450    0.21223
  0   296     -3.04741    0.20270
  0   297     -2.92536    0.13960

  1   294     -3.23715    0.24155
  1   295     -3.18479    0.23606
  1   296     -3.13499    0.22785
  1   297     -3.01985    0.19122



Forces in eV/Ang:
  0 Cu    0.00722   -0.00238    0.03821
  1 Cu    0.00664   -0.00303    0.04510
  2 Cu   -0.01679   -0.00009    0.04256
  3 Cu   -0.00595    0.00342    0.04940
  4 Cu    0.01818   -0.00493   -0.02812
  5 Cu    0.00539   -0.00945    0.00469
  6 Cu   -0.01171    0.01602    0.03203
  7 Cu   -0.00333   -0.00316    0.00679
  8 Cu    0.00983    0.00326    0.00608
  9 Cu    0.03031    0.02399    0.03726
 10 Cu   -0.00497    0.01351    0.00924
 11 Cu   -0.03843    0.02720    0.05136
 12 Cu    0.01614    0.00724   -0.02719
 13 Cu    0.00598   -0.00312   -0.04892
 14 Cu   -0.17374    0.08549    0.75795
 15 Cu    0.00121    0.02263    0.00484
 16 Cu   -0.00507   -0.00087    0.04315
 17 Cu    0.00247    0.01925    0.02904
 18 Cu    0.00030   -0.00236    0.04802
 19 Cu    0.00216    0.00931    0.04804
 20 Cu   -0.00197   -0.00733   -0.00218
 21 Cu    0.00974   -0.01027   -0.00846
 22 Cu   -0.01015    0.00033   -0.00751
 23 Cu   -0.00231   -0.03866    0.04023
 24 Cu   -0.00113   -0.01463    0.00480
 25 Cu   -0.02004   -0.00317    0.00320
 26 Cu   -0.00393    0.00251   -0.00916
 27 Cu    0.02248   -0.00710   -0.00705
 28 Cu    0.00584   -0.01396   -0.01633
 29 Cu   -0.01614   -0.01848    0.01877
 30 Cu    0.01096    0.00180    0.05355
 31 Cu    0.00066   -0.01310    0.03459
 32 Cu    0.00304    0.00005    0.00095
 33 Cu   -0.00165    0.00014   -0.03531
 34 Cu   -0.00354    0.00694   -0.00180
 35 Cu    0.00252    0.00328    0.00763
 36 Cu    0.04432    0.00042    0.02731
 37 Cu   -0.00242   -0.00470   -0.03221
 38 Cu    0.00552   -0.00276    0.05383
 39 Cu   -0.00340    0.00658    0.05122
 40 Cu   -0.00045    0.00528   -0.02290
 41 Cu    0.00570   -0.00003   -0.02377
 42 Cu    0.00208    0.00254   -0.02323
 43 Cu    0.02504   -0.01166    0.04473
 44 Cu    0.00666   -0.01384    0.00383
 45 Cu   -0.00491    0.00147   -0.02853
 46 Cu    0.01413   -0.03345    0.03808
 47 Cu    0.00479   -0.00788   -0.02038
 48 H     0.01246    0.01501    0.01250
 49 H     0.06703    0.00563    0.17593
 50 H    -0.18502    0.17635   -0.01740
 51 H     0.30881   -0.23354    0.29204
 52 H     0.59387   -0.42185   -0.60501
 53 H    -0.04350   -0.02241    0.01777
 54 H     0.01010    0.00630   -0.03278
 55 H    -0.07223    0.20970   -0.02858
 56 H    -0.49610    0.67263   -0.74464
 57 H    -0.00967    0.04067    0.02107
 58 H     0.05030    0.02658    0.01385
 59 H    -0.03479   -0.01655   -0.00089
 60 H    -0.00656   -0.00552   -0.02339
 61 H    -0.01252   -0.02167    0.01463
 62 H    -0.01197   -0.02620   -0.02549
 63 H     0.09236    0.06885    0.05288
 64 H    -0.03306    0.02536    0.00687
 65 O    -0.01942   -0.02714   -0.18387
 66 O     0.05953   -0.43486   -0.05495
 67 O    -0.02336   -0.01476    0.06442
 68 O    -0.00625    0.20977   -0.19970
 69 O    -0.03553   -0.02468   -0.05021
 70 O     0.04078   -0.11059    0.03415
 71 O    -0.05068    0.06038    0.11115
 72 O    -0.10347   -0.16910   -0.12000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166234    1.482285   14.193772    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453507    3.704286   14.197173    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736475    1.482341   14.198573    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011792    3.707902   14.214913    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311321    4.441003   16.301692    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023558    2.213532   16.308143    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719706    4.450747   16.402430    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451125    2.210316   16.295628    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735478    5.926269   14.202458    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021514    8.154011   14.199523    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302745    5.927165   14.203422    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587750    8.157868   14.196248    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588468    6.675718   16.291539    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306310    8.904368   16.302524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024234    6.675028   16.298104    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303469    1.479924   14.196801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595269    3.707799   14.202414    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169552    4.445467   16.304397    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591580    2.218308   16.291276    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165788    5.931014   14.193539    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450846    8.147626   14.200409    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735248    8.895421   16.284447    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448995    6.668138   16.319328    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163823    8.896291   16.280562    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218959    1.258035   20.033658    ( 0.0000,  0.0000,  0.0000)
  49 H      7.057861    2.126444   19.032307    ( 0.0000,  0.0000,  0.0000)
  50 H      5.869716    2.094523   20.818121    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888668    4.250204   20.025927    ( 0.0000,  0.0000,  0.0000)
  52 H      3.376714    4.594649   18.196649    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608586    3.583194   20.062451    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995235    4.651478   18.984734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476003    1.305540   20.739433    ( 0.0000,  0.0000,  0.0000)
  56 H      4.344404    3.205672   20.453404    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482457    5.921754   20.739912    ( 0.0000,  0.0000,  0.0000)
  58 H      6.805664    6.692004   20.961900    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799784    8.845470   20.033682    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000426    8.961012   19.009958    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664505    7.919740   20.411393    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004355    8.583965   18.955342    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680557    5.708194   20.479216    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625864    7.304667   20.532339    ( 0.0000,  0.0000,  0.0000)
  65 O      7.369742    2.123387   19.976069    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880875    4.179012   19.862921    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107762    8.791158   19.918985    ( 0.0000,  0.0000,  0.0000)
  68 O      4.893092    2.171281   21.082643    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108620    6.795537   21.058379    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820121    8.873246   19.979163    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107351    4.456436   19.949427    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156921    6.521332   20.836966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:01  -4.84   +inf  -265.261887    3             
iter:   2  18:33:04  -5.38  -3.54  -265.260520    3             
iter:   3  18:34:07  -5.57  -3.64  -265.260302    3             
iter:   4  18:35:10  -5.99  -3.74  -265.259596    3             
iter:   5  18:36:14  -6.23  -4.11  -265.259442    2             
iter:   6  18:37:17  -6.46  -4.18  -265.259432    3             
iter:   7  18:38:20  -7.20  -4.46  -265.259453    2             
iter:   8  18:39:24  -8.00  -4.54  -265.259440    2             

Converged after 8 iterations.

Dipole moment: (24.476301, 12.988305, -0.698315) |e|*Ang

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

Kinetic:       -622.595853
Potential:     +467.469443
External:        +0.000000
XC:            -120.829005
Entropy (-ST):   -0.557338
Local:          +10.974645
--------------------------
Free energy:   -265.538109
Extrapolated:  -265.259440

Fermi level: -2.90319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17533    0.23457
  0   295     -3.07573    0.21221
  0   296     -3.04894    0.20279
  0   297     -2.92661    0.13957

  1   294     -3.23855    0.24156
  1   295     -3.18608    0.23605
  1   296     -3.13641    0.22788
  1   297     -3.02112    0.19121



Forces in eV/Ang:
  0 Cu    0.00733   -0.00233    0.03896
  1 Cu    0.00676   -0.00280    0.04576
  2 Cu   -0.01699   -0.00002    0.04333
  3 Cu   -0.00593    0.00359    0.05009
  4 Cu    0.01818   -0.00476   -0.02725
  5 Cu    0.00540   -0.00946    0.00481
  6 Cu   -0.01173    0.01606    0.03197
  7 Cu   -0.00313   -0.00327    0.00688
  8 Cu    0.01009    0.00335    0.00621
  9 Cu    0.03093    0.02392    0.03881
 10 Cu   -0.00488    0.01352    0.00917
 11 Cu   -0.03884    0.02727    0.05255
 12 Cu    0.01367    0.00754   -0.02650
 13 Cu    0.00439   -0.00145   -0.04857
 14 Cu   -0.16512    0.08112    0.74043
 15 Cu    0.00165    0.02237    0.00520
 16 Cu   -0.00518   -0.00084    0.04390
 17 Cu    0.00231    0.01911    0.02973
 18 Cu    0.00048   -0.00241    0.04859
 19 Cu    0.00234    0.00906    0.04873
 20 Cu   -0.00195   -0.00727   -0.00224
 21 Cu    0.00960   -0.01031   -0.00784
 22 Cu   -0.00993    0.00043   -0.00720
 23 Cu   -0.00223   -0.03922    0.04186
 24 Cu   -0.00116   -0.01461    0.00489
 25 Cu   -0.01963   -0.00312    0.00331
 26 Cu   -0.00381    0.00233   -0.00896
 27 Cu    0.02194   -0.00671   -0.00562
 28 Cu    0.00582   -0.01426   -0.01564
 29 Cu   -0.01595   -0.01897    0.01941
 30 Cu    0.01105    0.00183    0.05416
 31 Cu    0.00053   -0.01296    0.03517
 32 Cu    0.00284    0.00016    0.00117
 33 Cu   -0.00164    0.00034   -0.03479
 34 Cu   -0.00393    0.00713   -0.00144
 35 Cu    0.00223    0.00341    0.00786
 36 Cu    0.04138    0.00003    0.02656
 37 Cu   -0.00161   -0.00470   -0.03254
 38 Cu    0.00545   -0.00274    0.05453
 39 Cu   -0.00342    0.00636    0.05195
 40 Cu   -0.00058    0.00498   -0.02234
 41 Cu    0.00582   -0.00029   -0.02341
 42 Cu    0.00202    0.00249   -0.02251
 43 Cu    0.02450   -0.01151    0.04352
 44 Cu    0.00655   -0.01381    0.00384
 45 Cu   -0.00504    0.00121   -0.02653
 46 Cu    0.01341   -0.03063    0.03770
 47 Cu    0.00488   -0.00785   -0.01837
 48 H     0.00871    0.01846    0.00901
 49 H     0.04191    0.00416    0.09932
 50 H    -0.16423    0.17348   -0.02352
 51 H     0.27435   -0.23079    0.29109
 52 H     0.58864   -0.42188   -0.59475
 53 H    -0.03996   -0.01370    0.01754
 54 H     0.01492    0.00084   -0.00215
 55 H    -0.06256    0.21925   -0.02316
 56 H    -0.49509    0.67880   -0.74877
 57 H    -0.00564    0.02594    0.01566
 58 H     0.03861    0.02261    0.01215
 59 H    -0.02135   -0.01716    0.00002
 60 H    -0.00814   -0.00687   -0.00800
 61 H    -0.01310   -0.02220    0.01582
 62 H    -0.00973   -0.02108   -0.00347
 63 H     0.06255    0.02260    0.02945
 64 H    -0.02741    0.00907    0.01018
 65 O     0.01315   -0.02728   -0.10911
 66 O     0.08485   -0.43481   -0.05931
 67 O    -0.02259   -0.01794    0.04269
 68 O    -0.02546    0.17612   -0.18104
 69 O    -0.03105   -0.00770   -0.04149
 70 O     0.02789   -0.11001    0.01829
 71 O    -0.05655    0.05547    0.08151
 72 O    -0.07990   -0.10770   -0.09891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166312    1.482303   14.193843    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453730    3.704469   14.197474    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736438    1.482436   14.198660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011546    3.708085   14.215246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311416    4.441050   16.301555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023596    2.213530   16.307846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718479    4.451335   16.408021    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451141    2.210546   16.295751    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735453    5.925985   14.202778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021510    8.153904   14.199578    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302604    5.927146   14.203463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587720    8.157881   14.196203    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.675638   16.291555    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306356    8.904244   16.302454    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024072    6.674854   16.298300    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303441    1.479977   14.196815    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595255    3.707806   14.202458    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169848    4.445453   16.304544    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591563    2.218269   16.291096    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165981    5.930924   14.193909    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450897    8.147556   14.200424    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735211    8.895437   16.284293    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449094    6.667914   16.319551    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163867    8.896238   16.280466    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218837    1.258279   20.033755    ( 0.0000,  0.0000,  0.0000)
  49 H      7.058507    2.126645   19.033193    ( 0.0000,  0.0000,  0.0000)
  50 H      5.868407    2.096039   20.817299    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890581    4.248540   20.028378    ( 0.0000,  0.0000,  0.0000)
  52 H      3.384374    4.589427   18.196130    ( 0.0000,  0.0000,  0.0000)
  53 H      0.608194    3.583107   20.062512    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995368    4.651447   18.984364    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475238    1.307198   20.738671    ( 0.0000,  0.0000,  0.0000)
  56 H      4.341451    3.209235   20.448517    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482484    5.922108   20.739872    ( 0.0000,  0.0000,  0.0000)
  58 H      6.806253    6.692348   20.961990    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799519    8.845774   20.033649    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000336    8.961257   19.009684    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664605    7.919906   20.411416    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004358    8.584199   18.955180    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681188    5.709053   20.479665    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625664    7.305159   20.532312    ( 0.0000,  0.0000,  0.0000)
  65 O      7.369270    2.123246   19.974737    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880831    4.176324   19.861579    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107622    8.791412   19.919496    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892802    2.173270   21.080515    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108544    6.795412   21.058014    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820436    8.872904   19.979367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106992    4.456864   19.950114    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156158    6.520495   20.836143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:45:44  -4.54   +inf  -265.287206    3             
iter:   2  18:46:47  -5.33  -3.44  -265.284730    3             
iter:   3  18:47:51  -5.38  -3.59  -265.284750    3             
iter:   4  18:48:54  -5.78  -3.63  -265.283619    3             
iter:   5  18:49:57  -5.93  -3.95  -265.283357    2             
iter:   6  18:51:00  -6.24  -4.03  -265.283300    3             
iter:   7  18:52:03  -6.85  -4.34  -265.283332    2             
iter:   8  18:53:07  -7.85  -4.40  -265.283315    2             

Converged after 8 iterations.

Dipole moment: (24.463982, 13.006653, -0.701002) |e|*Ang

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

Kinetic:       -622.409442
Potential:     +467.336693
External:        +0.000000
XC:            -120.912366
Entropy (-ST):   -0.557263
Local:          +10.980431
--------------------------
Free energy:   -265.561946
Extrapolated:  -265.283315

Fermi level: -2.90515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17726    0.23457
  0   295     -3.07753    0.21215
  0   296     -3.05123    0.20292
  0   297     -2.92843    0.13949

  1   294     -3.24073    0.24157
  1   295     -3.18795    0.23604
  1   296     -3.13854    0.22791
  1   297     -3.02301    0.19118



Forces in eV/Ang:
  0 Cu    0.00720   -0.00228    0.03942
  1 Cu    0.00685   -0.00304    0.04629
  2 Cu   -0.01724   -0.00003    0.04386
  3 Cu   -0.00606    0.00323    0.05071
  4 Cu    0.01800   -0.00465   -0.02548
  5 Cu    0.00535   -0.00962    0.00504
  6 Cu   -0.01184    0.01613    0.03250
  7 Cu   -0.00318   -0.00345    0.00708
  8 Cu    0.01064    0.00360    0.00624
  9 Cu    0.03208    0.02391    0.04083
 10 Cu   -0.00487    0.01393    0.00907
 11 Cu   -0.03952    0.02774    0.05466
 12 Cu    0.01007    0.00769   -0.02549
 13 Cu    0.00250    0.00125   -0.04800
 14 Cu   -0.15222    0.07465    0.71476
 15 Cu    0.00240    0.02205    0.00532
 16 Cu   -0.00517   -0.00076    0.04464
 17 Cu    0.00233    0.01954    0.03018
 18 Cu    0.00047   -0.00242    0.04924
 19 Cu    0.00256    0.00928    0.04927
 20 Cu   -0.00177   -0.00719   -0.00226
 21 Cu    0.00924   -0.01030   -0.00625
 22 Cu   -0.00946    0.00076   -0.00616
 23 Cu   -0.00194   -0.04030    0.04415
 24 Cu   -0.00140   -0.01491    0.00519
 25 Cu   -0.01927   -0.00346    0.00389
 26 Cu   -0.00340    0.00185   -0.00865
 27 Cu    0.02065   -0.00651   -0.00433
 28 Cu    0.00568   -0.01437   -0.01475
 29 Cu   -0.01531   -0.01999    0.01976
 30 Cu    0.01142    0.00180    0.05441
 31 Cu    0.00058   -0.01343    0.03542
 32 Cu    0.00295    0.00015    0.00137
 33 Cu   -0.00137    0.00047   -0.03367
 34 Cu   -0.00452    0.00776   -0.00085
 35 Cu    0.00162    0.00380    0.00838
 36 Cu    0.03671   -0.00066    0.02506
 37 Cu   -0.00099   -0.00431   -0.03260
 38 Cu    0.00544   -0.00261    0.05518
 39 Cu   -0.00367    0.00666    0.05261
 40 Cu   -0.00056    0.00472   -0.02150
 41 Cu    0.00566   -0.00056   -0.02276
 42 Cu    0.00195    0.00257   -0.02097
 43 Cu    0.02378   -0.01139    0.04178
 44 Cu    0.00638   -0.01394    0.00370
 45 Cu   -0.00500    0.00114   -0.02422
 46 Cu    0.01244   -0.02688    0.03638
 47 Cu    0.00495   -0.00761   -0.01607
 48 H     0.00552    0.02032    0.00495
 49 H     0.01094    0.00178    0.00428
 50 H    -0.13643    0.16772   -0.03073
 51 H     0.22858   -0.22587    0.28726
 52 H     0.57968   -0.42100   -0.58125
 53 H    -0.03520   -0.00201    0.01731
 54 H     0.02081   -0.00552    0.03498
 55 H    -0.04946    0.22811   -0.01601
 56 H    -0.49120    0.68393   -0.75118
 57 H    -0.00103    0.00757    0.00895
 58 H     0.02191    0.01730    0.00987
 59 H    -0.00329   -0.01834    0.00122
 60 H    -0.00994   -0.00877    0.01127
 61 H    -0.01380   -0.02237    0.01704
 62 H    -0.00704   -0.01494    0.02328
 63 H     0.02411   -0.03604   -0.00089
 64 H    -0.02228   -0.00925    0.01318
 65 O     0.05527   -0.02457   -0.00989
 66 O     0.11547   -0.41862   -0.06721
 67 O    -0.02092   -0.02212    0.01413
 68 O    -0.05359    0.13400   -0.15184
 69 O    -0.02171    0.01448   -0.02959
 70 O     0.00864   -0.10961   -0.00316
 71 O    -0.06289    0.04719    0.04355
 72 O    -0.04506   -0.02561   -0.06852

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166424    1.482330   14.193942    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454045    3.704722   14.197903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736387    1.482570   14.198780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011202    3.708339   14.215719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311527    4.441116   16.301367    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023637    2.213543   16.307434    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716853    4.452112   16.415616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451167    2.210862   16.295920    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735419    5.925584   14.203235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021504    8.153754   14.199655    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302411    5.927117   14.203524    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587682    8.157897   14.196142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588954    6.675530   16.291586    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306419    8.904073   16.302362    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023852    6.674608   16.298574    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303398    1.480055   14.196838    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595230    3.707818   14.202521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170232    4.445429   16.304739    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591542    2.218218   16.290846    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166245    5.930802   14.194410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450967    8.147458   14.200444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735159    8.895459   16.284095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449225    6.667626   16.319855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163930    8.896167   16.280351    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218648    1.258631   20.033865    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059214    2.126909   19.033855    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866750    2.098122   20.816122    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892954    4.246276   20.031743    ( 0.0000,  0.0000,  0.0000)
  52 H      3.394915    4.582203   18.195533    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607679    3.583055   20.062594    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995589    4.651367   18.984081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474246    1.309568   20.737662    ( 0.0000,  0.0000,  0.0000)
  56 H      4.337392    3.214204   20.441697    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482547    5.922487   20.739778    ( 0.0000,  0.0000,  0.0000)
  58 H      6.806970    6.692790   20.962101    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799258    8.846180   20.033610    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000201    8.961578   19.009422    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664738    7.920129   20.411456    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004378    8.584553   18.955118    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681833    5.709889   20.480100    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625422    7.305719   20.532295    ( 0.0000,  0.0000,  0.0000)
  65 O      7.368862    2.123052   19.973478    ( 0.0000,  0.0000,  0.0000)
  66 O      3.880951    4.172637   19.859626    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107436    8.791733   19.920037    ( 0.0000,  0.0000,  0.0000)
  68 O      4.892246    2.175769   21.077724    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108482    6.795368   21.057580    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820768    8.872428   19.979533    ( 0.0000,  0.0000,  0.0000)
  71 O      1.106446    4.457414   19.950847    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155293    6.519806   20.835178    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:01  -4.31   +inf  -265.320723    3             
iter:   2  19:01:04  -5.19  -3.34  -265.316580    3             
iter:   3  19:02:07  -5.19  -3.51  -265.316543    3             
iter:   4  19:03:11  -5.61  -3.56  -265.314953    3             
iter:   5  19:04:14  -5.73  -3.83  -265.314571    2             
iter:   6  19:05:17  -6.11  -3.94  -265.314459    3             
iter:   7  19:06:21  -6.57  -4.26  -265.314507    2             
iter:   8  19:07:24  -7.66  -4.28  -265.314477    2             

Converged after 8 iterations.

Dipole moment: (24.450971, 13.033989, -0.705091) |e|*Ang

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

Kinetic:       -622.178687
Potential:     +467.175544
External:        +0.000000
XC:            -121.016726
Entropy (-ST):   -0.557161
Local:          +10.983972
--------------------------
Free energy:   -265.593058
Extrapolated:  -265.314477

Fermi level: -2.90816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.18025    0.23456
  0   295     -3.08032    0.21209
  0   296     -3.05471    0.20310
  0   297     -2.93127    0.13938

  1   294     -3.24407    0.24160
  1   295     -3.19083    0.23603
  1   296     -3.14178    0.22796
  1   297     -3.02596    0.19115



Forces in eV/Ang:
  0 Cu    0.00716   -0.00220    0.04008
  1 Cu    0.00699   -0.00305    0.04703
  2 Cu   -0.01753    0.00002    0.04447
  3 Cu   -0.00613    0.00305    0.05150
  4 Cu    0.01792   -0.00444   -0.02344
  5 Cu    0.00541   -0.00967    0.00548
  6 Cu   -0.01200    0.01627    0.03309
  7 Cu   -0.00313   -0.00361    0.00760
  8 Cu    0.01117    0.00390    0.00620
  9 Cu    0.03337    0.02404    0.04358
 10 Cu   -0.00474    0.01420    0.00888
 11 Cu   -0.04039    0.02822    0.05683
 12 Cu    0.00555    0.00771   -0.02331
 13 Cu    0.00041    0.00441   -0.04618
 14 Cu   -0.13579    0.06644    0.68158
 15 Cu    0.00315    0.02181    0.00566
 16 Cu   -0.00530   -0.00067    0.04557
 17 Cu    0.00224    0.01978    0.03075
 18 Cu    0.00060   -0.00244    0.05003
 19 Cu    0.00281    0.00925    0.05000
 20 Cu   -0.00172   -0.00716   -0.00208
 21 Cu    0.00888   -0.01035   -0.00452
 22 Cu   -0.00899    0.00102   -0.00483
 23 Cu   -0.00174   -0.04152    0.04731
 24 Cu   -0.00167   -0.01516    0.00551
 25 Cu   -0.01872   -0.00359    0.00440
 26 Cu   -0.00305    0.00130   -0.00822
 27 Cu    0.01916   -0.00617   -0.00269
 28 Cu    0.00547   -0.01434   -0.01325
 29 Cu   -0.01481   -0.02104    0.02053
 30 Cu    0.01176    0.00180    0.05475
 31 Cu    0.00053   -0.01373    0.03580
 32 Cu    0.00284    0.00033    0.00193
 33 Cu   -0.00113    0.00077   -0.03215
 34 Cu   -0.00524    0.00821   -0.00049
 35 Cu    0.00110    0.00419    0.00859
 36 Cu    0.03111   -0.00147    0.02293
 37 Cu   -0.00036   -0.00400   -0.03072
 38 Cu    0.00543   -0.00249    0.05597
 39 Cu   -0.00385    0.00673    0.05340
 40 Cu   -0.00060    0.00423   -0.02026
 41 Cu    0.00569   -0.00102   -0.02175
 42 Cu    0.00190    0.00256   -0.01914
 43 Cu    0.02291   -0.01121    0.03962
 44 Cu    0.00630   -0.01410    0.00370
 45 Cu   -0.00479    0.00080   -0.02175
 46 Cu    0.01127   -0.02227    0.03447
 47 Cu    0.00490   -0.00717   -0.01342
 48 H     0.00491    0.01765    0.00151
 49 H    -0.01654   -0.00127   -0.08043
 50 H    -0.10714    0.15867   -0.03705
 51 H     0.18111   -0.21887    0.27861
 52 H     0.56659   -0.41883   -0.56431
 53 H    -0.03048    0.01021    0.01741
 54 H     0.02638   -0.01071    0.06793
 55 H    -0.03513    0.23067   -0.00888
 56 H    -0.48234    0.68394   -0.74899
 57 H     0.00235   -0.00937    0.00292
 58 H     0.00237    0.01162    0.00743
 59 H     0.01593   -0.02025    0.00257
 60 H    -0.01121   -0.01088    0.02931
 61 H    -0.01467   -0.02192    0.01799
 62 H    -0.00489   -0.00960    0.04703
 63 H    -0.01277   -0.09099   -0.03040
 64 H    -0.02126   -0.02297    0.01380
 65 O     0.09341   -0.01504    0.08172
 66 O     0.13817   -0.38014   -0.08073
 67 O    -0.01802   -0.02626   -0.01301
 68 O    -0.08055    0.09058   -0.11249
 69 O    -0.00735    0.03559   -0.01684
 70 O    -0.01394   -0.10951   -0.02523
 71 O    -0.06618    0.03588    0.00870
 72 O    -0.00560    0.05091   -0.03505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166570    1.482366   14.194065    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454455    3.705042   14.198464    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736323    1.482743   14.198930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010760    3.708665   14.216333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311634    4.441200   16.301138    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023673    2.213580   16.306917    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714912    4.453038   16.424991    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451206    2.211258   16.296133    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735378    5.925067   14.203833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021494    8.153562   14.199752    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302171    5.927078   14.203604    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587636    8.157913   14.196066    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589295    6.675397   16.291637    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306498    8.903856   16.302256    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023578    6.674288   16.298924    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303338    1.480157   14.196870    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595195    3.707837   14.202603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170677    4.445394   16.304970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591521    2.218155   16.290535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166571    5.930648   14.195025    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451054    8.147334   14.200466    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735094    8.895485   16.283864    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449382    6.667295   16.320227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164008    8.896080   16.280225    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218399    1.259071   20.033972    ( 0.0000,  0.0000,  0.0000)
  49 H      7.059870    2.127216   19.033988    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864866    2.100722   20.814596    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895580    4.243480   20.035929    ( 0.0000,  0.0000,  0.0000)
  52 H      3.408095    4.573112   18.194926    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607066    3.583082   20.062698    ( 0.0000,  0.0000,  0.0000)
  54 H      0.995913    4.651221   18.984011    ( 0.0000,  0.0000,  0.0000)
  55 H      4.473089    1.312635   20.736453    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332322    3.220522   20.433019    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482656    5.922821   20.739614    ( 0.0000,  0.0000,  0.0000)
  58 H      6.807727    6.693299   20.962221    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799077    8.846663   20.033572    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000020    8.961953   19.009248    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664894    7.920404   20.411516    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004421    8.585031   18.955243    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682348    5.710484   20.480396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625142    7.306279   20.532291    ( 0.0000,  0.0000,  0.0000)
  65 O      7.368659    2.122837   19.972647    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881312    4.168127   19.856998    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107216    8.792094   19.920499    ( 0.0000,  0.0000,  0.0000)
  68 O      4.891326    2.178594   21.074453    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108485    6.795480   21.057133    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821030    8.871820   19.979582    ( 0.0000,  0.0000,  0.0000)
  71 O      1.105706    4.458039   19.951493    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154485    6.519543   20.834213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:14:17  -4.16   +inf  -265.359511    4             
iter:   2  19:15:20  -5.20  -3.28  -265.354084    3             
iter:   3  19:16:23  -5.10  -3.51  -265.353254    3             
iter:   4  19:17:26  -5.65  -3.64  -265.352405    3             
iter:   5  19:18:30  -5.65  -3.71  -265.351829    3             
iter:   6  19:19:33  -5.98  -3.89  -265.351679    3             
iter:   7  19:20:36  -6.45  -4.22  -265.351738    2             
iter:   8  19:21:40  -7.53  -4.20  -265.351693    2             

Converged after 8 iterations.

Dipole moment: (24.438394, 13.071852, -0.710600) |e|*Ang

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

Kinetic:       -621.917881
Potential:     +466.993406
External:        +0.000000
XC:            -121.133300
Entropy (-ST):   -0.557039
Local:          +10.984602
--------------------------
Free energy:   -265.630213
Extrapolated:  -265.351693

Fermi level: -2.91238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.18444    0.23456
  0   295     -3.08427    0.21199
  0   296     -3.05953    0.20332
  0   297     -2.93525    0.13923

  1   294     -3.24873    0.24164
  1   295     -3.19488    0.23600
  1   296     -3.14626    0.22801
  1   297     -3.03011    0.19112



Forces in eV/Ang:
  0 Cu    0.00700   -0.00211    0.04047
  1 Cu    0.00711   -0.00325    0.04752
  2 Cu   -0.01786    0.00005    0.04480
  3 Cu   -0.00626    0.00266    0.05209
  4 Cu    0.01771   -0.00422   -0.02095
  5 Cu    0.00543   -0.00977    0.00602
  6 Cu   -0.01225    0.01647    0.03384
  7 Cu   -0.00320   -0.00381    0.00816
  8 Cu    0.01187    0.00428    0.00592
  9 Cu    0.03472    0.02416    0.04640
 10 Cu   -0.00468    0.01457    0.00848
 11 Cu   -0.04127    0.02879    0.05902
 12 Cu    0.00023    0.00745   -0.01995
 13 Cu   -0.00139    0.00821   -0.04312
 14 Cu   -0.11594    0.05669    0.64165
 15 Cu    0.00385    0.02165    0.00587
 16 Cu   -0.00538   -0.00057    0.04630
 17 Cu    0.00223    0.02024    0.03105
 18 Cu    0.00064   -0.00244    0.05068
 19 Cu    0.00310    0.00938    0.05047
 20 Cu   -0.00159   -0.00713   -0.00194
 21 Cu    0.00837   -0.01035   -0.00239
 22 Cu   -0.00834    0.00140   -0.00312
 23 Cu   -0.00155   -0.04280    0.05064
 24 Cu   -0.00209   -0.01552    0.00574
 25 Cu   -0.01806   -0.00386    0.00496
 26 Cu   -0.00249    0.00056   -0.00789
 27 Cu    0.01710   -0.00590   -0.00118
 28 Cu    0.00533   -0.01391   -0.01120
 29 Cu   -0.01405   -0.02244    0.02153
 30 Cu    0.01224    0.00180    0.05468
 31 Cu    0.00055   -0.01428    0.03584
 32 Cu    0.00290    0.00044    0.00245
 33 Cu   -0.00071    0.00112   -0.03026
 34 Cu   -0.00605    0.00880   -0.00023
 35 Cu    0.00044    0.00470    0.00864
 36 Cu    0.02435   -0.00251    0.02000
 37 Cu   -0.00014   -0.00362   -0.02673
 38 Cu    0.00546   -0.00231    0.05654
 39 Cu   -0.00414    0.00698    0.05400
 40 Cu   -0.00058    0.00371   -0.01877
 41 Cu    0.00558   -0.00158   -0.02047
 42 Cu    0.00184    0.00262   -0.01688
 43 Cu    0.02190   -0.01100    0.03680
 44 Cu    0.00616   -0.01428    0.00338
 45 Cu   -0.00437    0.00040   -0.01994
 46 Cu    0.00998   -0.01720    0.03170
 47 Cu    0.00456   -0.00633   -0.01115
 48 H     0.00834    0.00877   -0.00012
 49 H    -0.03103   -0.00448   -0.12514
 50 H    -0.08339    0.14638   -0.04006
 51 H     0.14234   -0.20983    0.26318
 52 H     0.54937   -0.41502   -0.54414
 53 H    -0.02725    0.01992    0.01804
 54 H     0.03017   -0.01291    0.08659
 55 H    -0.02214    0.22192   -0.00341
 56 H    -0.46548    0.67223   -0.73793
 57 H     0.00299   -0.01975   -0.00058
 58 H    -0.01614    0.00694    0.00533
 59 H     0.03159   -0.02290    0.00378
 60 H    -0.01138   -0.01275    0.04062
 61 H    -0.01569   -0.02079    0.01837
 62 H    -0.00418   -0.00694    0.06005
 63 H    -0.03624   -0.12379   -0.05018
 64 H    -0.02668   -0.02652    0.01063
 65 O     0.11395    0.00337    0.13128
 66 O     0.13772   -0.31202   -0.10035
 67 O    -0.01382   -0.02886   -0.02957
 68 O    -0.09548    0.05478   -0.06547
 69 O     0.00995    0.04873   -0.00604
 70 O    -0.03482   -0.10981   -0.04154
 71 O    -0.06314    0.02273   -0.01132
 72 O     0.02792    0.09338   -0.00738

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166748    1.482412   14.194207    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454951    3.705421   14.199151    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736248    1.482951   14.199102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010230    3.709054   14.217078    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311718    4.441300   16.300886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023698    2.213654   16.306321    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712774    4.454055   16.435752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451258    2.211723   16.296382    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735333    5.924446   14.204567    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021479    8.153332   14.199868    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301892    5.927030   14.203702    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587586    8.157927   14.195977    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589680    6.675244   16.291708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306588    8.903603   16.302144    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023260    6.673901   16.299342    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303260    1.480284   14.196908    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595148    3.707863   14.202702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171147    4.445346   16.305221    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591500    2.218084   16.290184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166948    5.930469   14.195724    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451154    8.147185   14.200490    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735019    8.895514   16.283610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449555    6.666948   16.320647    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164098    8.895983   16.280098    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218119    1.259547   20.034071    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060417    2.127542   19.033499    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862873    2.103729   20.812776    ( 0.0000,  0.0000,  0.0000)
  51 H      2.898280    4.240270   20.040747    ( 0.0000,  0.0000,  0.0000)
  52 H      3.423394    4.562472   18.194341    ( 0.0000,  0.0000,  0.0000)
  53 H      0.606384    3.583210   20.062826    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996339    4.651012   18.984207    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471835    1.316280   20.735109    ( 0.0000,  0.0000,  0.0000)
  56 H      4.326442    3.227984   20.422736    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482803    5.923073   20.739382    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808438    6.693840   20.962339    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799030    8.847183   20.033543    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999802    8.962353   19.009201    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665059    7.920716   20.411598    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004483    8.585610   18.955580    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682660    5.710729   20.480485    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624807    7.306809   20.532287    ( 0.0000,  0.0000,  0.0000)
  65 O      7.368717    2.122666   19.972392    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881880    4.163136   19.853677    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106981    8.792465   19.920828    ( 0.0000,  0.0000,  0.0000)
  68 O      4.890030    2.181569   21.070951    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108602    6.795776   21.056719    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821152    8.871084   19.979474    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104804    4.458677   19.951993    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153854    6.519801   20.833358    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:34  -4.06   +inf  -265.401998    4             
iter:   2  19:29:37  -5.15  -3.25  -265.395661    3             
iter:   3  19:30:40  -5.01  -3.51  -265.393907    3             
iter:   4  19:31:44  -5.42  -3.72  -265.393760    2             
iter:   5  19:32:47  -6.00  -3.62  -265.393035    2             
iter:   6  19:33:51  -5.72  -3.89  -265.392923    3             
iter:   7  19:34:54  -6.70  -4.19  -265.392946    2             
iter:   8  19:35:57  -7.09  -4.14  -265.392855    2             
iter:   9  19:37:01  -6.46  -4.28  -265.392772    2             
iter:  10  19:38:04  -6.88  -4.50  -265.392807    2             
iter:  11  19:39:08  -7.86  -4.77  -265.392800    2             

Converged after 11 iterations.

Dipole moment: (24.425291, 13.123050, -0.715123) |e|*Ang

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

Kinetic:       -620.878168
Potential:     +466.124416
External:        +0.000000
XC:            -121.326957
Entropy (-ST):   -0.556995
Local:          +10.966405
--------------------------
Free energy:   -265.671298
Extrapolated:  -265.392800

Fermi level: -2.91684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.18852    0.23450
  0   295     -3.08834    0.21187
  0   296     -3.06477    0.20362
  0   297     -2.93944    0.13907

  1   294     -3.25381    0.24169
  1   295     -3.19899    0.23596
  1   296     -3.15094    0.22805
  1   297     -3.03457    0.19112



Forces in eV/Ang:
  0 Cu    0.00687   -0.00222    0.03906
  1 Cu    0.00659   -0.00272    0.04596
  2 Cu   -0.01701    0.00002    0.04363
  3 Cu   -0.00577    0.00312    0.05026
  4 Cu    0.01787   -0.00537   -0.02507
  5 Cu    0.00599   -0.00986    0.00541
  6 Cu   -0.01220    0.01642    0.03209
  7 Cu   -0.00355   -0.00402    0.00781
  8 Cu    0.01055    0.00298    0.00149
  9 Cu    0.02953    0.02266    0.04349
 10 Cu   -0.00507    0.00875    0.00184
 11 Cu   -0.03782    0.02669    0.05334
 12 Cu   -0.00018    0.00615   -0.01479
 13 Cu   -0.00268    0.00947   -0.03559
 14 Cu   -0.09670    0.04310    0.62038
 15 Cu    0.00298    0.01946    0.00757
 16 Cu   -0.00580   -0.00056    0.04450
 17 Cu    0.00212    0.01933    0.02934
 18 Cu    0.00057   -0.00225    0.04832
 19 Cu    0.00250    0.00880    0.04875
 20 Cu   -0.00208   -0.00710   -0.00313
 21 Cu    0.00900   -0.00961   -0.00679
 22 Cu   -0.00824    0.00152   -0.00315
 23 Cu   -0.00344   -0.03740    0.04770
 24 Cu   -0.00244   -0.01337    0.00125
 25 Cu   -0.01229   -0.00051   -0.00037
 26 Cu   -0.00143    0.00018   -0.01089
 27 Cu    0.01701   -0.00605   -0.00850
 28 Cu    0.00507   -0.01353   -0.01869
 29 Cu   -0.01181   -0.01964    0.01923
 30 Cu    0.01152    0.00169    0.05357
 31 Cu    0.00059   -0.01354    0.03430
 32 Cu    0.00269    0.00090    0.00251
 33 Cu   -0.00091    0.00109   -0.03076
 34 Cu   -0.00431    0.00644   -0.00607
 35 Cu    0.00198    0.00402    0.00362
 36 Cu    0.01401   -0.00367    0.01357
 37 Cu    0.00100   -0.00271   -0.02864
 38 Cu    0.00591   -0.00231    0.05411
 39 Cu   -0.00342    0.00636    0.05182
 40 Cu   -0.00037    0.00341   -0.01851
 41 Cu    0.00592   -0.00134   -0.02138
 42 Cu    0.00118    0.00326   -0.02043
 43 Cu    0.01777   -0.00837    0.03109
 44 Cu    0.00553   -0.01331   -0.00008
 45 Cu   -0.00450    0.00014   -0.02764
 46 Cu    0.00519   -0.00879    0.02210
 47 Cu    0.00492   -0.00579   -0.02113
 48 H     0.01549   -0.00411    0.00039
 49 H    -0.02981   -0.00730   -0.11721
 50 H    -0.06300    0.12739   -0.03792
 51 H     0.11220   -0.19568    0.23387
 52 H     0.52290   -0.40607   -0.53360
 53 H    -0.02610    0.02220    0.01963
 54 H     0.03105   -0.01158    0.08584
 55 H    -0.01210    0.19255   -0.00055
 56 H    -0.43270    0.63777   -0.70315
 57 H    -0.00058   -0.02083    0.00055
 58 H    -0.02952    0.00295    0.00445
 59 H     0.03842   -0.02662    0.00481
 60 H    -0.00974   -0.01405    0.04021
 61 H    -0.01739   -0.01992    0.01872
 62 H    -0.00543   -0.00867    0.05801
 63 H    -0.03861   -0.12326   -0.05363
 64 H    -0.03604   -0.02332    0.00498
 65 O     0.10719    0.03275    0.12634
 66 O     0.09333   -0.19611   -0.13383
 67 O    -0.00714   -0.02716   -0.02806
 68 O    -0.10902    0.05887   -0.02753
 69 O     0.03018    0.05127    0.00098
 70 O    -0.05015   -0.10337   -0.04750
 71 O    -0.05009    0.00334   -0.00962
 72 O     0.05331    0.09164    0.01125

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166949    1.482462   14.194348    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455505    3.705847   14.199939    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736162    1.483167   14.199268    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009633    3.709493   14.217921    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311778    4.441409   16.300630    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023707    2.213764   16.305679    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710527    4.455106   16.447694    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451319    2.212239   16.296666    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735275    5.923750   14.205412    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021459    8.153077   14.199981    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301601    5.926986   14.203794    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587536    8.157938   14.195865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590102    6.675075   16.291766    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306688    8.903319   16.301995    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022912    6.673464   16.299811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303172    1.480423   14.196930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595098    3.707896   14.202795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171603    4.445284   16.305467    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591484    2.218010   16.289790    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167352    5.930278   14.196475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451264    8.147017   14.200501    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734935    8.895544   16.283302    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449725    6.666615   16.321075    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164200    8.895880   16.279929    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217847    1.260000   20.034164    ( 0.0000,  0.0000,  0.0000)
  49 H      7.060864    2.127867   19.032499    ( 0.0000,  0.0000,  0.0000)
  50 H      5.860851    2.107037   20.810730    ( 0.0000,  0.0000,  0.0000)
  51 H      2.900953    4.236744   20.046001    ( 0.0000,  0.0000,  0.0000)
  52 H      3.440371    4.550548   18.193698    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605647    3.583434   20.062986    ( 0.0000,  0.0000,  0.0000)
  54 H      0.996860    4.650755   18.984648    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470534    1.320343   20.733676    ( 0.0000,  0.0000,  0.0000)
  56 H      4.319938    3.236398   20.411087    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482963    5.923242   20.739102    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809046    6.694386   20.962454    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799131    8.847698   20.033526    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999559    8.962754   19.009275    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665216    7.921051   20.411704    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004553    8.586252   18.956102    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682782    5.710642   20.480363    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624386    7.307306   20.532266    ( 0.0000,  0.0000,  0.0000)
  65 O      7.368992    2.122638   19.972644    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882470    4.158118   19.849588    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106757    8.792833   19.921041    ( 0.0000,  0.0000,  0.0000)
  68 O      4.888340    2.184698   21.067397    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108888    6.796244   21.056363    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821090    8.870239   19.979207    ( 0.0000,  0.0000,  0.0000)
  71 O      1.103800    4.459256   19.952377    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153478    6.520497   20.832673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:43:54  -3.92   +inf  -265.467277    4             
iter:   2  19:44:58  -4.10  -2.98  -265.453997    3             
iter:   3  19:46:01  -4.52  -3.08  -265.442364    3             
iter:   4  19:47:04  -5.15  -3.32  -265.436676    3             
iter:   5  19:48:07  -5.34  -3.77  -265.436141    3             
iter:   6  19:49:10  -6.03  -3.76  -265.435792    2             
iter:   7  19:50:14  -5.92  -4.07  -265.435874    2             
iter:   8  19:51:17  -7.16  -4.14  -265.435792    2             
iter:   9  19:52:20  -6.22  -4.23  -265.435693    2             
iter:  10  19:53:23  -7.06  -4.35  -265.435681    2             
iter:  11  19:54:27  -7.60  -4.62  -265.435671    2             

Converged after 11 iterations.

Dipole moment: (24.408812, 13.183100, -0.721697) |e|*Ang

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

Kinetic:       -620.307450
Potential:     +465.656688
External:        +0.000000
XC:            -121.473355
Entropy (-ST):   -0.556922
Local:          +10.966908
--------------------------
Free energy:   -265.714132
Extrapolated:  -265.435671

Fermi level: -2.92258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.19440    0.23452
  0   295     -3.09378    0.21178
  0   296     -3.07127    0.20390
  0   297     -2.94490    0.13890

  1   294     -3.26010    0.24173
  1   295     -3.20459    0.23594
  1   296     -3.15698    0.22811
  1   297     -3.04022    0.19108



Forces in eV/Ang:
  0 Cu    0.00668   -0.00217    0.03618
  1 Cu    0.00655   -0.00250    0.04338
  2 Cu   -0.01699    0.00003    0.04100
  3 Cu   -0.00571    0.00313    0.04758
  4 Cu    0.01786   -0.00502   -0.02483
  5 Cu    0.00630   -0.00975    0.00432
  6 Cu   -0.01264    0.01697    0.03130
  7 Cu   -0.00373   -0.00403    0.00696
  8 Cu    0.01052    0.00306    0.00180
  9 Cu    0.02807    0.02164    0.04510
 10 Cu   -0.00474    0.00704    0.00102
 11 Cu   -0.03575    0.02560    0.05257
 12 Cu   -0.00487    0.00630   -0.01182
 13 Cu   -0.00551    0.01254   -0.03143
 14 Cu   -0.07179    0.02935    0.56530
 15 Cu    0.00381    0.01792    0.00803
 16 Cu   -0.00600   -0.00049    0.04214
 17 Cu    0.00206    0.01922    0.02645
 18 Cu    0.00059   -0.00219    0.04571
 19 Cu    0.00256    0.00852    0.04604
 20 Cu   -0.00227   -0.00739   -0.00459
 21 Cu    0.00855   -0.00967   -0.00684
 22 Cu   -0.00781    0.00170   -0.00293
 23 Cu   -0.00358   -0.03566    0.04984
 24 Cu   -0.00271   -0.01297    0.00210
 25 Cu   -0.00980    0.00014   -0.00007
 26 Cu   -0.00089   -0.00049   -0.00928
 27 Cu    0.01511   -0.00541   -0.00988
 28 Cu    0.00450   -0.01357   -0.02053
 29 Cu   -0.01020   -0.01917    0.01865
 30 Cu    0.01168    0.00164    0.05068
 31 Cu    0.00058   -0.01352    0.03122
 32 Cu    0.00257    0.00142    0.00172
 33 Cu   -0.00050    0.00172   -0.03034
 34 Cu   -0.00469    0.00657   -0.00550
 35 Cu    0.00126    0.00420    0.00375
 36 Cu    0.00502   -0.00423    0.00796
 37 Cu    0.00180   -0.00245   -0.02868
 38 Cu    0.00606   -0.00218    0.05122
 39 Cu   -0.00343    0.00617    0.04898
 40 Cu   -0.00026    0.00258   -0.01855
 41 Cu    0.00605   -0.00226   -0.02167
 42 Cu    0.00128    0.00320   -0.02044
 43 Cu    0.01519   -0.00745    0.02838
 44 Cu    0.00526   -0.01303    0.00054
 45 Cu   -0.00431   -0.00041   -0.02801
 46 Cu    0.00222   -0.00122    0.01657
 47 Cu    0.00517   -0.00533   -0.02231
 48 H     0.02464   -0.01952    0.00319
 49 H    -0.01441   -0.00914   -0.06804
 50 H    -0.06219    0.11207   -0.03213
 51 H     0.09706   -0.18372    0.20475
 52 H     0.49899   -0.39987   -0.50400
 53 H    -0.02751    0.02216    0.02088
 54 H     0.03101   -0.00784    0.07168
 55 H    -0.00672    0.16137   -0.00061
 56 H    -0.39326    0.58588   -0.66708
 57 H    -0.00436   -0.01534    0.00252
 58 H    -0.03489    0.00315    0.00394
 59 H     0.03755   -0.02984    0.00449
 60 H    -0.00837   -0.01455    0.03278
 61 H    -0.01829   -0.01848    0.01783
 62 H    -0.00740   -0.01234    0.04498
 63 H    -0.02274   -0.09409   -0.04493
 64 H    -0.04917   -0.00923   -0.00310
 65 O     0.08989    0.05610    0.06744
 66 O     0.03927   -0.09752   -0.16116
 67 O    -0.00245   -0.02321   -0.01625
 68 O    -0.08239    0.03733    0.02014
 69 O     0.03709    0.04201    0.00342
 70 O    -0.05378   -0.10238   -0.04373
 71 O    -0.03304   -0.00691    0.00680
 72 O     0.05162    0.04482    0.01154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167198    1.482523   14.194502    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456181    3.706370   14.200937    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736055    1.483409   14.199441    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008899    3.710033   14.218967    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311800    4.441542   16.300349    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023688    2.213940   16.304928    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708013    4.456253   16.462058    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451400    2.212860   16.297017    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735198    5.922901   14.206486    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021428    8.152766   14.200106    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301274    5.926945   14.203890    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587484    8.157944   14.195718    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590601    6.674874   16.291806    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306808    8.902972   16.301777    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022501    6.672927   16.300381    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303063    1.480592   14.196934    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595037    3.707939   14.202896    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172054    4.445196   16.305713    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591476    2.217925   16.289295    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167821    5.930056   14.197353    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451396    8.146808   14.200503    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734832    8.895574   16.282896    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449897    6.666296   16.321538    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164327    8.895760   16.279684    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217614    1.260397   20.034273    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061310    2.128205   19.031074    ( 0.0000,  0.0000,  0.0000)
  50 H      5.858564    2.110978   20.808276    ( 0.0000,  0.0000,  0.0000)
  51 H      2.903863    4.232523   20.052170    ( 0.0000,  0.0000,  0.0000)
  52 H      3.460793    4.536017   18.192806    ( 0.0000,  0.0000,  0.0000)
  53 H      0.604760    3.583783   20.063210    ( 0.0000,  0.0000,  0.0000)
  54 H      0.997540    4.650439   18.985359    ( 0.0000,  0.0000,  0.0000)
  55 H      4.469066    1.325187   20.732019    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312145    3.246670   20.396708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483132    5.923360   20.738763    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809567    6.694988   20.962573    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799406    8.848216   20.033524    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999271    8.963174   19.009468    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665364    7.921430   20.411851    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004623    8.586983   18.956825    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682785    5.710285   20.480022    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623756    7.307861   20.532192    ( 0.0000,  0.0000,  0.0000)
  65 O      7.369480    2.122867   19.973219    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882917    4.152914   19.844087    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106538    8.793228   19.921201    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886151    2.188241   21.063637    ( 0.0000,  0.0000,  0.0000)
  69 O      0.109411    6.796907   21.056044    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820801    8.869149   19.978758    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102647    4.459790   19.952763    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153330    6.521506   20.832097    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:59:15  -3.78   +inf  -265.526011    4             
iter:   2  20:00:18  -3.94  -2.91  -265.509865    3             
iter:   3  20:01:21  -4.38  -3.00  -265.491961    3             
iter:   4  20:02:24  -4.98  -3.25  -265.483918    3             
iter:   5  20:03:27  -5.20  -3.71  -265.483369    3             
iter:   6  20:04:31  -5.81  -3.67  -265.482852    3             
iter:   7  20:05:34  -5.72  -3.97  -265.482939    2             
iter:   8  20:06:37  -6.79  -4.05  -265.482807    2             
iter:   9  20:07:41  -6.04  -4.15  -265.482704    3             
iter:  10  20:08:44  -6.72  -4.31  -265.482662    2             
iter:  11  20:09:47  -7.49  -4.72  -265.482651    2             

Converged after 11 iterations.

Dipole moment: (24.384224, 13.265805, -0.730082) |e|*Ang

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

Kinetic:       -619.862932
Potential:     +465.306489
External:        +0.000000
XC:            -121.616082
Entropy (-ST):   -0.556778
Local:          +10.968264
--------------------------
Free energy:   -265.761040
Extrapolated:  -265.482651

Fermi level: -2.92899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.20075    0.23451
  0   295     -3.09982    0.21166
  0   296     -3.07867    0.20427
  0   297     -2.95095    0.13867

  1   294     -3.26705    0.24177
  1   295     -3.21074    0.23590
  1   296     -3.16371    0.22818
  1   297     -3.04662    0.19107



Forces in eV/Ang:
  0 Cu    0.00646   -0.00208    0.03630
  1 Cu    0.00662   -0.00274    0.04366
  2 Cu   -0.01718    0.00004    0.04118
  3 Cu   -0.00575    0.00263    0.04783
  4 Cu    0.01755   -0.00496   -0.02254
  5 Cu    0.00646   -0.01001    0.00438
  6 Cu   -0.01292    0.01717    0.03170
  7 Cu   -0.00387   -0.00447    0.00717
  8 Cu    0.01091    0.00325    0.00091
  9 Cu    0.02702    0.02067    0.04657
 10 Cu   -0.00462    0.00602   -0.00052
 11 Cu   -0.03393    0.02456    0.05114
 12 Cu   -0.01091    0.00609   -0.00761
 13 Cu   -0.00856    0.01658   -0.02649
 14 Cu   -0.04357    0.01429    0.49348
 15 Cu    0.00477    0.01722    0.00871
 16 Cu   -0.00615   -0.00036    0.04267
 17 Cu    0.00201    0.01967    0.02645
 18 Cu    0.00063   -0.00212    0.04593
 19 Cu    0.00277    0.00868    0.04623
 20 Cu   -0.00221   -0.00726   -0.00503
 21 Cu    0.00793   -0.00942   -0.00501
 22 Cu   -0.00699    0.00222   -0.00122
 23 Cu   -0.00382   -0.03436    0.05180
 24 Cu   -0.00316   -0.01282    0.00167
 25 Cu   -0.00767    0.00048   -0.00022
 26 Cu    0.00000   -0.00122   -0.00915
 27 Cu    0.01281   -0.00509   -0.00988
 28 Cu    0.00388   -0.01306   -0.02087
 29 Cu   -0.00909   -0.01976    0.01862
 30 Cu    0.01208    0.00160    0.05035
 31 Cu    0.00057   -0.01410    0.03098
 32 Cu    0.00257    0.00163    0.00219
 33 Cu    0.00002    0.00217   -0.02807
 34 Cu   -0.00532    0.00686   -0.00591
 35 Cu    0.00042    0.00448    0.00297
 36 Cu   -0.00348   -0.00491    0.00324
 37 Cu    0.00247   -0.00187   -0.02610
 38 Cu    0.00616   -0.00194    0.05133
 39 Cu   -0.00361    0.00645    0.04919
 40 Cu   -0.00018    0.00198   -0.01702
 41 Cu    0.00599   -0.00297   -0.02036
 42 Cu    0.00118    0.00341   -0.01831
 43 Cu    0.01300   -0.00664    0.02397
 44 Cu    0.00483   -0.01271   -0.00051
 45 Cu   -0.00404   -0.00066   -0.02701
 46 Cu   -0.00032    0.00536    0.01174
 47 Cu    0.00532   -0.00419   -0.02187
 48 H     0.03204   -0.03153    0.00742
 49 H     0.01091   -0.01044    0.01240
 50 H    -0.07297    0.09479   -0.02102
 51 H     0.08431   -0.16538    0.16563
 52 H     0.46943   -0.39142   -0.46188
 53 H    -0.03229    0.01648    0.02244
 54 H     0.02980   -0.00201    0.04551
 55 H    -0.00353    0.11939   -0.00131
 56 H    -0.33109    0.49750   -0.60779
 57 H    -0.00927   -0.00381    0.00647
 58 H    -0.02978    0.00603    0.00468
 59 H     0.02562   -0.03372    0.00356
 60 H    -0.00640   -0.01475    0.01629
 61 H    -0.01903   -0.01714    0.01670
 62 H    -0.01044   -0.01834    0.02170
 63 H     0.00939   -0.03903   -0.02501
 64 H    -0.06028    0.00520   -0.01029
 65 O     0.06320    0.07527   -0.02539
 66 O    -0.04445    0.05774   -0.20593
 67 O     0.00180   -0.01663    0.00555
 68 O    -0.03766    0.02537    0.07222
 69 O     0.03526    0.02352    0.00300
 70 O    -0.04504   -0.10199   -0.03033
 71 O    -0.00890   -0.01378    0.03569
 72 O     0.03155   -0.02844   -0.00094

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167513    1.482601   14.194665    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457010    3.707012   14.202215    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735922    1.483681   14.199610    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.007990    3.710704   14.220281    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311737    4.441707   16.300051    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023613    2.214223   16.304051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705297    4.457450   16.479210    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451511    2.213606   16.297448    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735095    5.921855   14.207870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021381    8.152382   14.200244    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300910    5.926909   14.203988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587432    8.157940   14.195524    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591184    6.674635   16.291811    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306948    8.902545   16.301457    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022019    6.672260   16.301078    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302921    1.480802   14.196912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594961    3.708003   14.203002    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172455    4.445075   16.305940    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591480    2.217830   16.288677    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168361    5.929799   14.198368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451555    8.146541   14.200489    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734706    8.895604   16.282357    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450057    6.666027   16.322031    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164486    8.895623   16.279334    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217502    1.260632   20.034430    ( 0.0000,  0.0000,  0.0000)
  49 H      7.061884    2.128531   19.029635    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855851    2.115617   20.805454    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907089    4.227470   20.059279    ( 0.0000,  0.0000,  0.0000)
  52 H      3.485107    4.518405   18.191199    ( 0.0000,  0.0000,  0.0000)
  53 H      0.603659    3.584246   20.063540    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998413    4.650091   18.986286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467434    1.330796   20.730144    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302897    3.259084   20.378988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483269    5.923471   20.738399    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809978    6.695660   20.962708    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799838    8.848652   20.033539    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998943    8.963578   19.009733    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665466    7.921829   20.412059    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004663    8.587735   18.957669    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682837    5.709854   20.479511    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622781    7.308533   20.532018    ( 0.0000,  0.0000,  0.0000)
  65 O      7.370142    2.123535   19.973653    ( 0.0000,  0.0000,  0.0000)
  66 O      3.882754    4.148303   19.836630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106346    8.793645   19.921418    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883608    2.192206   21.060005    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110201    6.797707   21.055768    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820265    8.867666   19.978156    ( 0.0000,  0.0000,  0.0000)
  71 O      1.101439    4.460230   19.953344    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153352    6.522423   20.831572    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:14:36  -3.65   +inf  -265.586444    4             
iter:   2  20:15:39  -3.86  -2.86  -265.565674    3             
iter:   3  20:16:42  -4.27  -2.95  -265.544637    3             
iter:   4  20:17:45  -4.82  -3.18  -265.533464    3             
iter:   5  20:18:48  -5.05  -3.63  -265.532709    3             
iter:   6  20:19:51  -5.68  -3.61  -265.532013    3             
iter:   7  20:20:55  -5.54  -3.89  -265.532126    2             
iter:   8  20:21:58  -6.57  -3.95  -265.531914    2             
iter:   9  20:23:01  -5.89  -4.06  -265.531786    3             
iter:  10  20:24:04  -6.66  -4.23  -265.531720    2             
iter:  11  20:25:07  -7.39  -4.61  -265.531707    2             
iter:  12  20:26:10  -7.34  -4.52  -265.531725    2             
iter:  13  20:27:14  -7.51  -4.65  -265.531750    2             

Converged after 13 iterations.

Dipole moment: (24.348306, 13.386089, -0.740025) |e|*Ang

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

Kinetic:       -619.758818
Potential:     +465.279644
External:        +0.000000
XC:            -121.736520
Entropy (-ST):   -0.556535
Local:          +10.962211
--------------------------
Free energy:   -265.810018
Extrapolated:  -265.531750

Fermi level: -2.93585

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.20737    0.23448
  0   295     -3.10621    0.21150
  0   296     -3.08677    0.20474
  0   297     -2.95728    0.13834

  1   294     -3.27448    0.24182
  1   295     -3.21719    0.23585
  1   296     -3.17090    0.22824
  1   297     -3.05352    0.19109



Forces in eV/Ang:
  0 Cu    0.00624   -0.00201    0.03880
  1 Cu    0.00653   -0.00215    0.04667
  2 Cu   -0.01717    0.00006    0.04399
  3 Cu   -0.00558    0.00298    0.05067
  4 Cu    0.01744   -0.00390   -0.01814
  5 Cu    0.00695   -0.00976    0.00602
  6 Cu   -0.01379    0.01822    0.03394
  7 Cu   -0.00411   -0.00445    0.00929
  8 Cu    0.01115    0.00405    0.00034
  9 Cu    0.02496    0.01956    0.04755
 10 Cu   -0.00394    0.00473   -0.00267
 11 Cu   -0.03047    0.02283    0.04746
 12 Cu   -0.01728    0.00614    0.00060
 13 Cu   -0.01145    0.02073   -0.01649
 14 Cu   -0.00977   -0.00365    0.40529
 15 Cu    0.00553    0.01643    0.01293
 16 Cu   -0.00646   -0.00021    0.04591
 17 Cu    0.00191    0.01924    0.02913
 18 Cu    0.00067   -0.00204    0.04918
 19 Cu    0.00285    0.00800    0.04917
 20 Cu   -0.00252   -0.00796   -0.00374
 21 Cu    0.00696   -0.00965   -0.00104
 22 Cu   -0.00647    0.00238    0.00217
 23 Cu   -0.00394   -0.03231    0.05370
 24 Cu   -0.00357   -0.01278    0.00169
 25 Cu   -0.00518    0.00061   -0.00055
 26 Cu    0.00050   -0.00218   -0.00840
 27 Cu    0.01004   -0.00502   -0.00762
 28 Cu    0.00308   -0.01264   -0.01998
 29 Cu   -0.00762   -0.01967    0.02094
 30 Cu    0.01227    0.00157    0.05272
 31 Cu    0.00051   -0.01374    0.03324
 32 Cu    0.00232    0.00230    0.00446
 33 Cu    0.00093    0.00346   -0.02382
 34 Cu   -0.00638    0.00761   -0.00557
 35 Cu   -0.00100    0.00494    0.00244
 36 Cu   -0.01348   -0.00500   -0.00010
 37 Cu    0.00291   -0.00125   -0.02320
 38 Cu    0.00639   -0.00166    0.05387
 39 Cu   -0.00360    0.00584    0.05190
 40 Cu   -0.00003    0.00060   -0.01392
 41 Cu    0.00622   -0.00489   -0.01693
 42 Cu    0.00174    0.00305   -0.01426
 43 Cu    0.01016   -0.00615    0.01934
 44 Cu    0.00475   -0.01248   -0.00141
 45 Cu   -0.00298   -0.00158   -0.02363
 46 Cu   -0.00334    0.01262    0.00779
 47 Cu    0.00477   -0.00311   -0.01947
 48 H     0.03283   -0.03109    0.01126
 49 H     0.03400   -0.01068    0.08789
 50 H    -0.08650    0.07375   -0.00628
 51 H     0.05373   -0.13620    0.11394
 52 H     0.42954   -0.37830   -0.40566
 53 H    -0.03918    0.00506    0.02374
 54 H     0.02869    0.00380    0.01790
 55 H    -0.00019    0.06929   -0.00072
 56 H    -0.23593    0.35966   -0.51360
 57 H    -0.01345    0.00914    0.01079
 58 H    -0.01228    0.01065    0.00656
 59 H     0.00165   -0.03827    0.00162
 60 H    -0.00464   -0.01503   -0.00645
 61 H    -0.01943   -0.01656    0.01557
 62 H    -0.01347   -0.02510   -0.00433
 63 H     0.04679    0.02379   -0.00194
 64 H    -0.06036    0.00570   -0.01199
 65 O     0.04615    0.08004   -0.11127
 66 O    -0.14502    0.24604   -0.27024
 67 O     0.00385   -0.00803    0.02858
 68 O     0.00526    0.02852    0.11594
 69 O     0.01932    0.00174    0.00045
 70 O    -0.02241   -0.10024   -0.01185
 71 O     0.01975   -0.01698    0.06494
 72 O    -0.00273   -0.09133   -0.02236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167913    1.482708   14.194832    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458030    3.707805   14.203867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735758    1.483984   14.199756    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006862    3.711542   14.221939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311525    4.441917   16.299777    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023445    2.214675   16.303070    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702547    4.458592   16.499411    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451668    2.214495   16.297998    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734959    5.920564   14.209673    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021307    8.151901   14.200395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300514    5.926879   14.204083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587386    8.157917   14.195270    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591848    6.674355   16.291771    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307111    8.902020   16.300996    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021467    6.671433   16.301948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302729    1.481071   14.196850    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594867    3.708100   14.203119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172729    4.444914   16.306140    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591507    2.217726   16.287897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168975    5.929496   14.199526    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451748    8.146188   14.200456    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734558    8.895624   16.281652    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450183    6.665871   16.322555    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164683    8.895468   16.278849    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217606    1.260637   20.034678    ( 0.0000,  0.0000,  0.0000)
  49 H      7.062766    2.128803   19.028845    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852466    2.120922   20.802436    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910615    4.221469   20.067210    ( 0.0000,  0.0000,  0.0000)
  52 H      3.513424    4.497381   18.187768    ( 0.0000,  0.0000,  0.0000)
  53 H      0.602237    3.584755   20.064038    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999519    4.649763   18.987316    ( 0.0000,  0.0000,  0.0000)
  55 H      4.465701    1.336977   20.728131    ( 0.0000,  0.0000,  0.0000)
  56 H      4.292175    3.273732   20.357446    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483311    5.923664   20.738081    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810334    6.696433   20.962885    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800282    8.848855   20.033566    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998579    8.963902   19.009933    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665456    7.922171   20.412364    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004615    8.588363   18.958469    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683257    5.709715   20.478963    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621345    7.309297   20.531726    ( 0.0000,  0.0000,  0.0000)
  65 O      7.371025    2.124817   19.973219    ( 0.0000,  0.0000,  0.0000)
  66 O      3.881205    4.145800   19.826544    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106196    8.794071   19.921877    ( 0.0000,  0.0000,  0.0000)
  68 O      4.881017    2.196589   21.057080    ( 0.0000,  0.0000,  0.0000)
  69 O      0.111171    6.798511   21.055514    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819574    8.865539   19.977489    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100389    4.460529   19.954430    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153330    6.522653   20.830908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:29:57  -3.52   +inf  -265.645095    4             
iter:   2  20:31:00  -3.83  -2.84  -265.617245    3             
iter:   3  20:32:03  -4.18  -2.93  -265.598530    3             
iter:   4  20:33:06  -4.67  -3.11  -265.582899    3             
iter:   5  20:34:09  -4.92  -3.55  -265.581613    3             
iter:   6  20:35:12  -5.68  -3.57  -265.580790    3             
iter:   7  20:36:16  -5.38  -3.84  -265.580977    2             
iter:   8  20:37:19  -6.45  -3.86  -265.580655    2             
iter:   9  20:38:22  -5.81  -3.98  -265.580470    3             
iter:  10  20:39:25  -6.81  -4.17  -265.580390    2             
iter:  11  20:40:28  -7.29  -4.37  -265.580377    2             
iter:  12  20:41:31  -7.03  -4.40  -265.580403    2             
iter:  13  20:42:34  -7.18  -4.63  -265.580446    2             
iter:  14  20:43:38  -7.63  -4.77  -265.580426    2             

Converged after 14 iterations.

Dipole moment: (24.305662, 13.567283, -0.748290) |e|*Ang

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

Kinetic:       -619.120341
Potential:     +464.781225
External:        +0.000000
XC:            -121.926288
Entropy (-ST):   -0.556356
Local:          +10.963156
--------------------------
Free energy:   -265.858604
Extrapolated:  -265.580426

Fermi level: -2.94230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.21373    0.23447
  0   295     -3.11222    0.21136
  0   296     -3.09476    0.20530
  0   297     -2.96317    0.13799

  1   294     -3.28145    0.24186
  1   295     -3.22330    0.23580
  1   296     -3.17772    0.22832
  1   297     -3.05986    0.19104



Forces in eV/Ang:
  0 Cu    0.00589   -0.00187    0.03697
  1 Cu    0.00651   -0.00202    0.04543
  2 Cu   -0.01710    0.00005    0.04248
  3 Cu   -0.00546    0.00275    0.04930
  4 Cu    0.01705   -0.00284   -0.01466
  5 Cu    0.00744   -0.00975    0.00564
  6 Cu   -0.01459    0.01931    0.03450
  7 Cu   -0.00454   -0.00467    0.00919
  8 Cu    0.01143    0.00465   -0.00060
  9 Cu    0.02150    0.01724    0.04576
 10 Cu   -0.00339    0.00343   -0.00501
 11 Cu   -0.02512    0.01988    0.04021
 12 Cu   -0.02368    0.00589    0.00589
 13 Cu   -0.01368    0.02369   -0.00948
 14 Cu    0.02687   -0.02181    0.27010
 15 Cu    0.00592    0.01468    0.01283
 16 Cu   -0.00668   -0.00015    0.04505
 17 Cu    0.00185    0.01921    0.02738
 18 Cu    0.00068   -0.00195    0.04806
 19 Cu    0.00295    0.00777    0.04769
 20 Cu   -0.00283   -0.00846   -0.00468
 21 Cu    0.00561   -0.00972    0.00201
 22 Cu   -0.00555    0.00260    0.00410
 23 Cu   -0.00402   -0.02830    0.05288
 24 Cu   -0.00393   -0.01267    0.00121
 25 Cu   -0.00268    0.00078   -0.00105
 26 Cu    0.00133   -0.00290   -0.00781
 27 Cu    0.00638   -0.00371   -0.00850
 28 Cu    0.00232   -0.01133   -0.02106
 29 Cu   -0.00576   -0.01876    0.01957
 30 Cu    0.01255    0.00154    0.05061
 31 Cu    0.00043   -0.01389    0.03108
 32 Cu    0.00227    0.00312    0.00468
 33 Cu    0.00199    0.00488   -0.02075
 34 Cu   -0.00744    0.00825   -0.00528
 35 Cu   -0.00286    0.00522    0.00111
 36 Cu   -0.02284   -0.00481   -0.00672
 37 Cu    0.00292   -0.00154   -0.02215
 38 Cu    0.00659   -0.00139    0.05227
 39 Cu   -0.00365    0.00575    0.05032
 40 Cu    0.00036   -0.00083   -0.01249
 41 Cu    0.00625   -0.00689   -0.01507
 42 Cu    0.00229    0.00280   -0.01107
 43 Cu    0.00719   -0.00525    0.01301
 44 Cu    0.00427   -0.01180   -0.00325
 45 Cu   -0.00158   -0.00216   -0.02321
 46 Cu   -0.00623    0.01915    0.00057
 47 Cu    0.00363   -0.00127   -0.01950
 48 H     0.02154   -0.01130    0.01215
 49 H     0.03900   -0.01048    0.10454
 50 H    -0.08784    0.05334    0.00647
 51 H    -0.01273   -0.09179    0.05769
 52 H     0.38223   -0.36247   -0.31253
 53 H    -0.04683   -0.00585    0.02479
 54 H     0.03044    0.00624    0.00778
 55 H     0.00583    0.02474    0.00445
 56 H    -0.11017    0.18408   -0.39738
 57 H    -0.01397    0.01542    0.01260
 58 H     0.01284    0.01546    0.00943
 59 H    -0.02783   -0.04312   -0.00002
 60 H    -0.00392   -0.01615   -0.02586
 61 H    -0.01926   -0.01651    0.01591
 62 H    -0.01505   -0.02800   -0.01771
 63 H     0.06631    0.05879    0.00728
 64 H    -0.04319   -0.01896   -0.00404
 65 O     0.05926    0.05900   -0.12965
 66 O    -0.21879    0.44109   -0.32515
 67 O     0.00137   -0.00029    0.03867
 68 O     0.03451    0.02116    0.15035
 69 O    -0.00877   -0.01327    0.00003
 70 O     0.00909   -0.09733    0.00537
 71 O     0.04125   -0.01500    0.07709
 72 O    -0.03432   -0.09493   -0.03715

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |    O    H HO  H       |  
 |  H H      H      O    |  
 |H   |  Cu H  Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.168410    1.482856   14.194992    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459228    3.708742   14.205901    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735567    1.484317   14.199859    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.005520    3.712549   14.223940    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311114    4.442177   16.299551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023160    2.215326   16.302008    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700043    4.459542   16.521813    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451874    2.215499   16.298649    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734790    5.919036   14.211919    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021199    8.151314   14.200555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300096    5.926855   14.204168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587352    8.157870   14.194948    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592561    6.674045   16.291654    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307293    8.901401   16.300351    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020873    6.670452   16.302978    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302475    1.481410   14.196741    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594752    3.708243   14.203248    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172809    4.444712   16.306288    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591559    2.217609   16.286926    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169647    5.929149   14.200789    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451978    8.145733   14.200397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734398    8.895624   16.280746    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450257    6.665879   16.323088    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164909    8.895301   16.278193    ( 0.0000,  0.0000,  0.0000)
  48 H      0.217908    1.260540   20.035028    ( 0.0000,  0.0000,  0.0000)
  49 H      7.063966    2.128974   19.028979    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848348    2.126614   20.799543    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914035    4.214687   20.075601    ( 0.0000,  0.0000,  0.0000)
  52 H      3.544626    4.473530   18.181249    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600426    3.585208   20.064752    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000877    4.649494   18.988414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.464066    1.343306   20.726213    ( 0.0000,  0.0000,  0.0000)
  56 H      4.280476    3.290029   20.332591    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483229    5.923987   20.737886    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810785    6.697329   20.963146    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800482    8.848665   20.033592    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998184    8.964074   19.009909    ( 0.0000,  0.0000,  0.0000)
  61 H      0.665269    7.922346   20.412811    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004433    8.588724   18.959112    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684247    5.710057   20.478492    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619542    7.309879   20.531409    ( 0.0000,  0.0000,  0.0000)
  65 O      7.372456    2.126607   19.971660    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877848    4.147093   19.813889    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106056    8.794472   19.922662    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878779    2.201050   21.055551    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112051    6.799198   21.055255    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818960    8.862544   19.976864    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099705    4.460697   19.956175    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153021    6.522052   20.829916    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:45:44  -3.40   +inf  -265.718898    4             
iter:   2  20:46:47  -3.62  -2.75  -265.680532    3             
iter:   3  20:47:50  -4.05  -2.83  -265.644432    3             
iter:   4  20:48:53  -4.59  -3.09  -265.626606    3             
iter:   5  20:49:56  -4.83  -3.51  -265.625185    3             
iter:   6  20:51:00  -5.60  -3.52  -265.624213    3             
iter:   7  20:52:03  -5.22  -3.79  -265.624491    2             
iter:   8  20:53:06  -6.25  -3.80  -265.624029    2             
iter:   9  20:54:09  -5.70  -3.93  -265.623812    3             
iter:  10  20:55:12  -6.79  -4.19  -265.623703    2             
iter:  11  20:56:15  -7.12  -4.33  -265.623678    2             
iter:  12  20:57:19  -6.68  -4.34  -265.623699    2             
iter:  13  20:58:22  -7.04  -4.56  -265.623748    2             
iter:  14  20:59:25  -7.29  -4.72  -265.623721    2             
iter:  15  21:00:28  -7.43  -4.81  -265.623743    2             

Converged after 15 iterations.

Dipole moment: (24.276847, 13.831093, -0.757590) |e|*Ang

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

Kinetic:       -618.465884
Potential:     +464.290038
External:        +0.000000
XC:            -122.128554
Entropy (-ST):   -0.556140
Local:          +10.958726
--------------------------
Free energy:   -265.901814
Extrapolated:  -265.623743

Fermi level: -2.94842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.21978    0.23446
  0   295     -3.11789    0.21121
  0   296     -3.10257    0.20592
  0   297     -2.96863    0.13759

  1   294     -3.28796    0.24189
  1   295     -3.22909    0.23576
  1   296     -3.18419    0.22839
  1   297     -3.06591    0.19101



Forces in eV/Ang:
  0 Cu    0.00549   -0.00169    0.03778
  1 Cu    0.00640   -0.00154    0.04688
  2 Cu   -0.01694    0.00007    0.04346
  3 Cu   -0.00525    0.00287    0.05062
  4 Cu    0.01659   -0.00108   -0.00798
  5 Cu    0.00801   -0.00959    0.00700
  6 Cu   -0.01567    0.02084    0.03727
  7 Cu   -0.00495   -0.00484    0.01100
  8 Cu    0.01158    0.00547   -0.00003
  9 Cu    0.01678    0.01422    0.04405
 10 Cu   -0.00257    0.00203   -0.00601
 11 Cu   -0.01791    0.01573    0.03121
 12 Cu   -0.02989    0.00589    0.01494
 13 Cu   -0.01578    0.02578    0.00170
 14 Cu    0.06501   -0.03943    0.09342
 15 Cu    0.00610    0.01294    0.01568
 16 Cu   -0.00699   -0.00009    0.04698
 17 Cu    0.00181    0.01889    0.02837
 18 Cu    0.00067   -0.00187    0.04986
 19 Cu    0.00298    0.00721    0.04899
 20 Cu   -0.00329   -0.00923   -0.00375
 21 Cu    0.00376   -0.01003    0.00823
 22 Cu   -0.00459    0.00260    0.00803
 23 Cu   -0.00407   -0.02302    0.05241
 24 Cu   -0.00421   -0.01253    0.00208
 25 Cu   -0.00015    0.00077   -0.00028
 26 Cu    0.00204   -0.00358   -0.00558
 27 Cu    0.00247   -0.00212   -0.00575
 28 Cu    0.00131   -0.00982   -0.01914
 29 Cu   -0.00413   -0.01706    0.02111
 30 Cu    0.01278    0.00155    0.05087
 31 Cu    0.00035   -0.01368    0.03150
 32 Cu    0.00211    0.00417    0.00696
 33 Cu    0.00338    0.00688   -0.01489
 34 Cu   -0.00872    0.00902   -0.00291
 35 Cu   -0.00528    0.00538    0.00087
 36 Cu   -0.03066   -0.00372   -0.01068
 37 Cu    0.00286   -0.00218   -0.01850
 38 Cu    0.00689   -0.00109    0.05339
 39 Cu   -0.00367    0.00531    0.05147
 40 Cu    0.00084   -0.00263   -0.00910
 41 Cu    0.00634   -0.00976   -0.01052
 42 Cu    0.00332    0.00220   -0.00463
 43 Cu    0.00408   -0.00442    0.00740
 44 Cu    0.00383   -0.01074   -0.00420
 45 Cu    0.00031   -0.00290   -0.01912
 46 Cu   -0.00877    0.02422   -0.00417
 47 Cu    0.00208    0.00082   -0.01598
 48 H     0.00442    0.01969    0.00888
 49 H     0.02116   -0.01040    0.04682
 50 H    -0.06128    0.03192    0.01442
 51 H    -0.11997   -0.02656   -0.00640
 52 H     0.32342   -0.34058   -0.17718
 53 H    -0.04962   -0.01016    0.02447
 54 H     0.03588    0.00406    0.02359
 55 H     0.01691   -0.00977    0.01633
 56 H     0.04346   -0.01081   -0.26433
 57 H    -0.01046    0.01138    0.01085
 58 H     0.03188    0.01749    0.01151
 59 H    -0.04865   -0.04831   -0.00160
 60 H    -0.00516   -0.01946   -0.03281
 61 H    -0.01785   -0.01587    0.01697
 62 H    -0.01404   -0.02546   -0.00993
 63 H     0.05434    0.04701   -0.00597
 64 H    -0.01683   -0.05984    0.00825
 65 O     0.09785    0.02418   -0.06701
 66 O    -0.25597    0.61777   -0.37338
 67 O    -0.00464    0.00212    0.02760
 68 O     0.02009    0.01961    0.16326
 69 O    -0.03507   -0.01575    0.00358
 70 O     0.03486   -0.09076    0.01133
 71 O     0.04910   -0.01502    0.06345
 72 O    -0.04067   -0.02911   -0.03140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169014    1.483057   14.195149    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460583    3.709807   14.208328    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735351    1.484676   14.199908    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003982    3.713719   14.226274    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310455    4.442497   16.299436    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022735    2.216207   16.300931    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698170    4.460123   16.544939    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452134    2.216581   16.299410    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734588    5.917294   14.214640    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021048    8.150607   14.200735    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299666    5.926837   14.204248    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587336    8.157791   14.194568    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593285    6.673722   16.291454    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307490    8.900692   16.299499    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020275    6.669335   16.304181    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302140    1.481832   14.196597    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594614    3.708446   14.203403    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172636    4.444476   16.306389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591642    2.217470   16.285748    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170364    5.928757   14.202130    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452247    8.145151   14.200321    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734240    8.895591   16.279627    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450263    6.666095   16.323638    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165155    8.895128   16.277358    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218345    1.260605   20.035448    ( 0.0000,  0.0000,  0.0000)
  49 H      7.065288    2.128988   19.029663    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843715    2.132276   20.797138    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916464    4.207487   20.084032    ( 0.0000,  0.0000,  0.0000)
  52 H      3.577188    4.447704   18.170181    ( 0.0000,  0.0000,  0.0000)
  53 H      0.598187    3.585551   20.065724    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002550    4.649288   18.989778    ( 0.0000,  0.0000,  0.0000)
  55 H      4.462869    1.349299   20.724764    ( 0.0000,  0.0000,  0.0000)
  56 H      4.268579    3.307255   20.305245    ( 0.0000,  0.0000,  0.0000)
  57 H      0.483034    5.924405   20.737868    ( 0.0000,  0.0000,  0.0000)
  58 H      6.811454    6.698363   20.963536    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800202    8.847905   20.033594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997730    8.964009   19.009577    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664832    7.922218   20.413469    ( 0.0000,  0.0000,  0.0000)
  62 H      1.004079    8.588704   18.959664    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685749    5.710667   20.478072    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617566    7.309820   20.531217    ( 0.0000,  0.0000,  0.0000)
  65 O      7.375118    2.128677   19.969399    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872548    4.154116   19.798990    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105853    8.794763   19.923675    ( 0.0000,  0.0000,  0.0000)
  68 O      4.877043    2.205080   21.056181    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112548    6.799747   21.054989    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818634    8.858403   19.976274    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099525    4.460728   19.958513    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152398    6.521126   20.828550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:03:49  -3.38   +inf  -265.727234    4             
iter:   2  21:04:52  -3.82  -2.83  -265.694369    3             
iter:   3  21:05:55  -4.16  -2.91  -265.676296    3             
iter:   4  21:06:58  -4.58  -3.09  -265.659756    3             
iter:   5  21:08:01  -4.84  -3.48  -265.658194    3             
iter:   6  21:09:04  -5.45  -3.53  -265.657293    3             
iter:   7  21:10:07  -5.28  -3.81  -265.657709    2             
iter:   8  21:11:11  -6.16  -3.80  -265.657212    2             
iter:   9  21:12:14  -5.60  -3.91  -265.656932    3             
iter:  10  21:13:17  -6.17  -4.29  -265.656844    2             
iter:  11  21:14:20  -6.85  -4.48  -265.656826    2             
iter:  12  21:15:23  -7.90  -4.55  -265.656832    1             

Converged after 12 iterations.

Dipole moment: (24.292055, 14.204422, -0.764740) |e|*Ang

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

Kinetic:       -617.457794
Potential:     +463.465183
External:        +0.000000
XC:            -122.357593
Entropy (-ST):   -0.556049
Local:          +10.971397
--------------------------
Free energy:   -265.934856
Extrapolated:  -265.656832

Fermi level: -2.95350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.22490    0.23446
  0   295     -3.12255    0.21107
  0   296     -3.10945    0.20657
  0   297     -2.97309    0.13721

  1   294     -3.29333    0.24191
  1   295     -3.23382    0.23571
  1   296     -3.18954    0.22844
  1   297     -3.07081    0.19092



Forces in eV/Ang:
  0 Cu    0.00511   -0.00153    0.03897
  1 Cu    0.00673   -0.00340    0.04803
  2 Cu   -0.01754   -0.00028    0.04489
  3 Cu   -0.00538    0.00053    0.05156
  4 Cu    0.01572   -0.00223   -0.00541
  5 Cu    0.00756   -0.01145    0.00486
  6 Cu   -0.01543    0.01990    0.03624
  7 Cu   -0.00464   -0.00705    0.00884
  8 Cu    0.01168    0.00514   -0.00455
  9 Cu    0.00949    0.00928    0.03921
 10 Cu   -0.00249    0.00042   -0.00946
 11 Cu   -0.00822    0.00980    0.01889
 12 Cu   -0.03659    0.00402    0.02071
 13 Cu   -0.01877    0.03013    0.00846
 14 Cu    0.09574   -0.05019   -0.16501
 15 Cu    0.00776    0.01516    0.01425
 16 Cu   -0.00679    0.00044    0.04814
 17 Cu    0.00167    0.02083    0.02919
 18 Cu    0.00078   -0.00158    0.05027
 19 Cu    0.00387    0.00870    0.04985
 20 Cu   -0.00247   -0.00746   -0.00692
 21 Cu    0.00305   -0.00822    0.01009
 22 Cu   -0.00327    0.00442    0.00857
 23 Cu   -0.00452   -0.01455    0.04766
 24 Cu   -0.00429   -0.01148   -0.00274
 25 Cu    0.00265    0.00091   -0.00113
 26 Cu    0.00361   -0.00359   -0.01008
 27 Cu   -0.00159   -0.00424   -0.00623
 28 Cu   -0.00127   -0.00601   -0.02076
 29 Cu   -0.00433   -0.01895    0.01745
 30 Cu    0.01374    0.00116    0.05138
 31 Cu    0.00016   -0.01592    0.03175
 32 Cu    0.00222    0.00354    0.00605
 33 Cu    0.00377    0.00662   -0.01214
 34 Cu   -0.00933    0.00886   -0.00558
 35 Cu   -0.00769    0.00493   -0.00205
 36 Cu   -0.03281   -0.00326   -0.01357
 37 Cu    0.00229    0.00090   -0.01641
 38 Cu    0.00658   -0.00023    0.05373
 39 Cu   -0.00443    0.00701    0.05233
 40 Cu    0.00029   -0.00202   -0.00899
 41 Cu    0.00617   -0.00982   -0.00971
 42 Cu    0.00283    0.00360   -0.00212
 43 Cu    0.00107   -0.00287   -0.00132
 44 Cu    0.00228   -0.00817   -0.01092
 45 Cu    0.00187   -0.00080   -0.01729
 46 Cu   -0.00891    0.02154   -0.01080
 47 Cu    0.00214    0.00465   -0.01582
 48 H    -0.00517    0.04087    0.00440
 49 H    -0.00527   -0.01169   -0.04537
 50 H    -0.00961    0.01508    0.01719
 51 H    -0.24188    0.05586   -0.07319
 52 H     0.25948   -0.31598    0.01582
 53 H    -0.04608   -0.00249    0.02293
 54 H     0.04403   -0.00080    0.05479
 55 H     0.02746   -0.03311    0.03254
 56 H     0.19506   -0.16855   -0.15546
 57 H    -0.00524    0.00112    0.00692
 58 H     0.02960    0.01708    0.01176
 59 H    -0.04681   -0.05340   -0.00284
 60 H    -0.00805   -0.02483   -0.02412
 61 H    -0.01547   -0.01330    0.01817
 62 H    -0.01133   -0.01887    0.01328
 63 H     0.01801    0.00261   -0.03579
 64 H    -0.00062   -0.08664    0.01499
 65 O     0.12876   -0.00392    0.04064
 66 O    -0.25301    0.74570   -0.32659
 67 O    -0.01185   -0.00404    0.00281
 68 O    -0.03318    0.02709    0.14434
 69 O    -0.04213   -0.00890    0.01193
 70 O     0.04007   -0.07344    0.00598
 71 O     0.03653   -0.02385    0.03477
 72 O    -0.00807    0.06245    0.00376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169753    1.483322   14.195250    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462044    3.710970   14.211161    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735105    1.485059   14.199856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.002290    3.715040   14.228917    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309454    4.442872   16.299495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022113    2.217404   16.299880    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697488    4.460105   16.565741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452476    2.217747   16.300259    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734347    5.915385   14.217874    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020842    8.149761   14.200884    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299242    5.926823   14.204313    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587361    8.157675   14.194055    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593974    6.673361   16.291120    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307682    8.899915   16.298347    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019701    6.668045   16.305536    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301701    1.482353   14.196373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594443    3.708728   14.203580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172170    4.444199   16.306452    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591761    2.217338   16.284305    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171113    5.928317   14.203487    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452551    8.144416   14.200168    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734104    8.895536   16.278236    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450206    6.666512   16.324188    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165429    8.894974   16.276275    ( 0.0000,  0.0000,  0.0000)
  48 H      0.218930    1.261106   20.035881    ( 0.0000,  0.0000,  0.0000)
  49 H      7.066395    2.128756   19.030019    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839138    2.137363   20.795670    ( 0.0000,  0.0000,  0.0000)
  51 H      2.916372    4.200565   20.091995    ( 0.0000,  0.0000,  0.0000)
  52 H      3.609328    4.420796   18.153174    ( 0.0000,  0.0000,  0.0000)
  53 H      0.595491    3.585846   20.067014    ( 0.0000,  0.0000,  0.0000)
  54 H      1.004697    4.649116   18.991864    ( 0.0000,  0.0000,  0.0000)
  55 H      4.462617    1.354322   20.724365    ( 0.0000,  0.0000,  0.0000)
  56 H      4.257631    3.324827   20.276142    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482765    5.924819   20.738074    ( 0.0000,  0.0000,  0.0000)
  58 H      6.812300    6.699566   20.964113    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799335    8.846319   20.033532    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997142    8.963578   19.008948    ( 0.0000,  0.0000,  0.0000)
  61 H      0.664052    7.921614   20.414447    ( 0.0000,  0.0000,  0.0000)
  62 H      1.003514    8.588201   18.960384    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687451    5.710964   20.477524    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615544    7.308627   20.531301    ( 0.0000,  0.0000,  0.0000)
  65 O      7.379960    2.130838   19.967446    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865244    4.169684   19.783001    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105466    8.794759   19.924657    ( 0.0000,  0.0000,  0.0000)
  68 O      4.875637    2.208002   21.059905    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112476    6.800234   21.054761    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818673    8.852760   19.975568    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099847    4.460502   19.961230    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151864    6.520872   20.827048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:20:11  -3.37   +inf  -265.736423    4             
iter:   2  21:21:14  -3.82  -2.84  -265.713035    3             
iter:   3  21:22:18  -4.29  -2.92  -265.690282    3             
iter:   4  21:23:21  -4.73  -3.17  -265.679811    3             
iter:   5  21:24:24  -4.95  -3.53  -265.678661    3             
iter:   6  21:25:27  -5.47  -3.57  -265.677982    3             
iter:   7  21:26:30  -5.45  -3.82  -265.678212    2             
iter:   8  21:27:33  -6.57  -3.87  -265.677944    2             
iter:   9  21:28:37  -5.58  -3.96  -265.677645    3             
iter:  10  21:29:40  -7.03  -4.21  -265.677599    2             
iter:  11  21:30:43  -7.16  -4.45  -265.677590    2             
iter:  12  21:31:46  -7.56  -4.44  -265.677589    2             

Converged after 12 iterations.

Dipole moment: (24.381692, 14.720682, -0.773684) |e|*Ang

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

Kinetic:       -616.713887
Potential:     +462.855248
External:        +0.000000
XC:            -122.511674
Entropy (-ST):   -0.555887
Local:          +10.970667
--------------------------
Free energy:   -265.955532
Extrapolated:  -265.677589

Fermi level: -2.96033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.23194    0.23449
  0   295     -3.12895    0.21093
  0   296     -3.11787    0.20714
  0   297     -2.97916    0.13673

  1   294     -3.30062    0.24195
  1   295     -3.24050    0.23569
  1   296     -3.19642    0.22845
  1   297     -3.07725    0.19075



Forces in eV/Ang:
  0 Cu    0.00454   -0.00125    0.03590
  1 Cu    0.00647   -0.00213    0.04603
  2 Cu   -0.01690   -0.00029    0.04242
  3 Cu   -0.00497    0.00136    0.04939
  4 Cu    0.01488    0.00063    0.00062
  5 Cu    0.00823   -0.01086    0.00507
  6 Cu   -0.01668    0.02258    0.03839
  7 Cu   -0.00524   -0.00688    0.00947
  8 Cu    0.01008    0.00528   -0.00209
  9 Cu   -0.00104    0.00283    0.02902
 10 Cu   -0.00130   -0.00253   -0.00905
 11 Cu    0.00514    0.00168    0.00002
 12 Cu   -0.03552    0.00372    0.02573
 13 Cu   -0.01675    0.02414    0.01744
 14 Cu    0.11980   -0.05420   -0.47057
 15 Cu    0.00507    0.00923    0.01367
 16 Cu   -0.00714    0.00036    0.04672
 17 Cu    0.00168    0.01963    0.02652
 18 Cu    0.00067   -0.00152    0.04866
 19 Cu    0.00363    0.00737    0.04747
 20 Cu   -0.00336   -0.00901   -0.00716
 21 Cu    0.00046   -0.00882    0.01570
 22 Cu   -0.00207    0.00363    0.01156
 23 Cu   -0.00442   -0.00320    0.03917
 24 Cu   -0.00338   -0.00973   -0.00058
 25 Cu    0.00604    0.00149    0.00034
 26 Cu    0.00403   -0.00284   -0.00518
 27 Cu   -0.00563    0.00051   -0.00567
 28 Cu   -0.00196   -0.00306   -0.02014
 29 Cu   -0.00073   -0.01037    0.01447
 30 Cu    0.01365    0.00119    0.04830
 31 Cu    0.00002   -0.01482    0.02859
 32 Cu    0.00214    0.00556    0.00784
 33 Cu    0.00554    0.00997   -0.00636
 34 Cu   -0.00945    0.00839   -0.00063
 35 Cu   -0.01056    0.00368   -0.00251
 36 Cu   -0.03736   -0.00042   -0.01907
 37 Cu    0.00125   -0.00249   -0.01501
 38 Cu    0.00706    0.00004    0.05157
 39 Cu   -0.00422    0.00580    0.04974
 40 Cu    0.00124   -0.00483   -0.00678
 41 Cu    0.00624   -0.01435   -0.00572
 42 Cu    0.00435    0.00242    0.00396
 43 Cu   -0.00308   -0.00131   -0.00726
 44 Cu    0.00088   -0.00496   -0.01110
 45 Cu    0.00440   -0.00108   -0.01419
 46 Cu   -0.01212    0.02468   -0.01731
 47 Cu   -0.00086    0.00737   -0.01363
 48 H     0.01032    0.02831    0.00173
 49 H    -0.01227   -0.01301   -0.08312
 50 H     0.03989    0.00365    0.02295
 51 H    -0.33393    0.15145   -0.15749
 52 H     0.18912   -0.28643    0.27099
 53 H    -0.03421    0.01129    0.01987
 54 H     0.05180   -0.00328    0.07542
 55 H     0.03149   -0.05317    0.04925
 56 H     0.30768   -0.21122   -0.09918
 57 H    -0.00174   -0.00677    0.00436
 58 H    -0.00103    0.01326    0.00864
 59 H    -0.01593   -0.05862   -0.00512
 60 H    -0.01161   -0.03258   -0.00610
 61 H    -0.01103   -0.00742    0.01669
 62 H    -0.00895   -0.01381    0.03042
 63 H    -0.01339   -0.02593   -0.05798
 64 H    -0.01278   -0.06928    0.00439
 65 O     0.10206    0.00804    0.08324
 66 O    -0.19507    0.66141   -0.19120
 67 O    -0.01584   -0.01694   -0.01334
 68 O    -0.08936    0.04886    0.07149
 69 O    -0.01553   -0.00028    0.02032
 70 O     0.01070   -0.05118   -0.00806
 71 O     0.01098   -0.03909    0.01946
 72 O     0.04789    0.08448    0.04784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170631    1.483666   14.195319    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463478    3.712153   14.214302    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734840    1.485441   14.199696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000583    3.716437   14.231689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308122    4.443310   16.299802    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021303    2.218868   16.298953    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698687    4.459265   16.579126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452877    2.218892   16.301176    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734066    5.913445   14.221570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020579    8.148773   14.201029    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298861    5.926819   14.204382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587440    8.157524   14.193447    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594566    6.673020   16.290620    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307865    8.899096   16.296825    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019243    6.666690   16.307015    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301139    1.482985   14.196116    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594221    3.709094   14.203794    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171342    4.443904   16.306442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591915    2.217162   16.282540    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171853    5.927837   14.204803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452882    8.143519   14.199943    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734029    8.895445   16.276536    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450057    6.667188   16.324703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165700    8.894860   16.274908    ( 0.0000,  0.0000,  0.0000)
  48 H      0.220007    1.261951   20.036256    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067110    2.128187   19.029507    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835472    2.141242   20.795666    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912048    4.195220   20.098582    ( 0.0000,  0.0000,  0.0000)
  52 H      3.638831    4.394009   18.130690    ( 0.0000,  0.0000,  0.0000)
  53 H      0.592441    3.586276   20.068646    ( 0.0000,  0.0000,  0.0000)
  54 H      1.007513    4.648958   18.995103    ( 0.0000,  0.0000,  0.0000)
  55 H      4.463813    1.357554   20.725705    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249022    3.343017   20.245993    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482473    5.925127   20.738546    ( 0.0000,  0.0000,  0.0000)
  58 H      6.812895    6.700936   20.964888    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798172    8.843647   20.033330    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996306    8.962622   19.008183    ( 0.0000,  0.0000,  0.0000)
  61 H      0.662876    7.920416   20.415827    ( 0.0000,  0.0000,  0.0000)
  62 H      1.002706    8.587135   18.961552    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688946    5.710431   20.476718    ( 0.0000,  0.0000,  0.0000)
  64 H      4.613287    7.306321   20.531598    ( 0.0000,  0.0000,  0.0000)
  65 O      7.387284    2.133342   19.966368    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856515    4.194369   19.768348    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104782    8.794168   19.925363    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874161    2.209270   21.066961    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112091    6.800801   21.054649    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818685    8.845372   19.974430    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100417    4.459781   19.964171    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152314    6.521751   20.825917    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:36:36  -3.43   +inf  -265.706837    3             
iter:   2  21:37:39  -4.35  -3.09  -265.697543    3             
iter:   3  21:38:42  -4.78  -3.15  -265.691725    2             
iter:   4  21:39:45  -4.69  -3.30  -265.687068    3             
iter:   5  21:40:48  -5.11  -3.62  -265.685840    3             
iter:   6  21:41:51  -5.20  -3.67  -265.685728    3             
iter:   7  21:42:54  -5.64  -3.90  -265.685807    3             
iter:   8  21:43:58  -6.11  -4.00  -265.685475    2             
iter:   9  21:45:01  -5.88  -4.06  -265.685147    2             
iter:  10  21:46:04  -6.62  -4.30  -265.685153    2             
iter:  11  21:47:07  -7.13  -4.45  -265.685135    2             
iter:  12  21:48:10  -7.43  -4.53  -265.685130    2             

Converged after 12 iterations.

Dipole moment: (24.540729, 15.411698, -0.787149) |e|*Ang

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

Kinetic:       -616.579699
Potential:     +462.730463
External:        +0.000000
XC:            -122.525369
Entropy (-ST):   -0.555631
Local:          +10.967291
--------------------------
Free energy:   -265.962945
Extrapolated:  -265.685130

Fermi level: -2.97049

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.24211    0.23450
  0   295     -3.13857    0.21076
  0   296     -3.12919    0.20755
  0   297     -2.98862    0.13630

  1   294     -3.31117    0.24198
  1   295     -3.25056    0.23568
  1   296     -3.20614    0.22836
  1   297     -3.08657    0.19037



Forces in eV/Ang:
  0 Cu    0.00403   -0.00089    0.03766
  1 Cu    0.00635   -0.00189    0.04825
  2 Cu   -0.01670   -0.00042    0.04421
  3 Cu   -0.00461    0.00107    0.05138
  4 Cu    0.01406    0.00284    0.00751
  5 Cu    0.00864   -0.01113    0.00480
  6 Cu   -0.01820    0.02455    0.04054
  7 Cu   -0.00554   -0.00758    0.00968
  8 Cu    0.00905    0.00579   -0.00538
  9 Cu   -0.01068   -0.00322    0.01619
 10 Cu    0.00017   -0.00403   -0.01162
 11 Cu    0.01845   -0.00606   -0.02135
 12 Cu   -0.03436    0.00377    0.03165
 13 Cu   -0.01570    0.02075    0.02740
 14 Cu    0.12819   -0.04634   -0.78851
 15 Cu    0.00464    0.00855    0.01399
 16 Cu   -0.00737    0.00051    0.04929
 17 Cu    0.00159    0.01943    0.02845
 18 Cu    0.00075   -0.00152    0.05133
 19 Cu    0.00385    0.00689    0.04968
 20 Cu   -0.00398   -0.00964   -0.00767
 21 Cu   -0.00209   -0.00843    0.02253
 22 Cu   -0.00121    0.00377    0.01452
 23 Cu   -0.00353    0.00754    0.02807
 24 Cu   -0.00261   -0.00860   -0.00424
 25 Cu    0.00776    0.00090   -0.00040
 26 Cu    0.00407   -0.00260   -0.00701
 27 Cu   -0.00926   -0.00046   -0.00426
 28 Cu   -0.00491    0.00013   -0.02053
 29 Cu    0.00001   -0.00583    0.01139
 30 Cu    0.01396    0.00109    0.04933
 31 Cu   -0.00022   -0.01483    0.02980
 32 Cu    0.00202    0.00641    0.00928
 33 Cu    0.00751    0.01260   -0.00039
 34 Cu   -0.01053    0.00843   -0.00111
 35 Cu   -0.01421    0.00310   -0.00635
 36 Cu   -0.03447    0.00382   -0.02039
 37 Cu   -0.00093   -0.00071   -0.01083
 38 Cu    0.00727    0.00055    0.05338
 39 Cu   -0.00437    0.00553    0.05177
 40 Cu    0.00172   -0.00662   -0.00499
 41 Cu    0.00651   -0.01842   -0.00110
 42 Cu    0.00619    0.00204    0.01118
 43 Cu   -0.00634   -0.00026   -0.01543
 44 Cu   -0.00000   -0.00166   -0.01702
 45 Cu    0.00665   -0.00081   -0.01017
 46 Cu   -0.01170    0.01889   -0.02161
 47 Cu   -0.00144    0.00949   -0.01248
 48 H     0.04687   -0.01381    0.00445
 49 H     0.01662   -0.01226   -0.01458
 50 H     0.04510    0.00280    0.04320
 51 H    -0.32827    0.24837   -0.26209
 52 H     0.12462   -0.25655    0.55306
 53 H    -0.02325    0.01593    0.01683
 54 H     0.05569   -0.00007    0.06222
 55 H     0.02156   -0.07398    0.06230
 56 H     0.34848   -0.11096   -0.09948
 57 H    -0.00211   -0.00512    0.00601
 58 H    -0.04164    0.00945    0.00421
 59 H     0.02409   -0.06293   -0.00725
 60 H    -0.01360   -0.03990    0.00749
 61 H    -0.00616   -0.00119    0.01330
 62 H    -0.00965   -0.01578    0.02110
 63 H    -0.00785    0.00715   -0.04790
 64 H    -0.04090   -0.01486   -0.01558
 65 O    -0.00367    0.04557    0.01205
 66 O    -0.15722    0.39815    0.02744
 67 O    -0.01369   -0.02841    0.00189
 68 O    -0.09777    0.09493   -0.06764
 69 O     0.02753   -0.00223    0.02480
 70 O    -0.02967   -0.01723   -0.01128
 71 O    -0.01239   -0.04895    0.03880
 72 O     0.08019    0.00122    0.06913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171656    1.484105   14.195300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464709    3.713246   14.217551    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734577    1.485802   14.199372    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999077    3.717800   14.234259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306490    4.443824   16.300470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020318    2.220552   16.298301    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702406    4.457507   16.578088    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453337    2.219964   16.302153    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733758    5.911659   14.225584    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020261    8.147634   14.201111    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298553    5.926817   14.204443    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587582    8.157334   14.192693    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594992    6.672683   16.289931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307995    8.898277   16.294847    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018963    6.665351   16.308573    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300417    1.483749   14.195808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593900    3.709556   14.204006    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170192    4.443642   16.306365    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592082    2.216955   16.280443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172542    5.927318   14.205961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453235    8.142464   14.199555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734067    8.895310   16.274518    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449837    6.668044   16.325149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165963    8.894809   16.273206    ( 0.0000,  0.0000,  0.0000)
  48 H      0.222367    1.262511   20.036559    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067813    2.127222   19.029126    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833163    2.143340   20.797954    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902790    4.193342   20.102265    ( 0.0000,  0.0000,  0.0000)
  52 H      3.663303    4.368698   18.105272    ( 0.0000,  0.0000,  0.0000)
  53 H      0.589175    3.586949   20.070619    ( 0.0000,  0.0000,  0.0000)
  54 H      1.011188    4.648877   18.999478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.466775    1.357955   20.729535    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243754    3.364037   20.215014    ( 0.0000,  0.0000,  0.0000)
  57 H      0.482173    5.925352   20.739372    ( 0.0000,  0.0000,  0.0000)
  58 H      6.812524    6.702477   20.965837    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797280    8.839617   20.032892    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995103    8.960966   19.007439    ( 0.0000,  0.0000,  0.0000)
  61 H      0.661277    7.918533   20.417653    ( 0.0000,  0.0000,  0.0000)
  62 H      1.001577    8.585345   18.963103    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690273    5.709458   20.475982    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610299    7.303593   20.531849    ( 0.0000,  0.0000,  0.0000)
  65 O      7.395994    2.136906   19.965101    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846627    4.225720   19.758939    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103761    8.792667   19.925992    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872715    2.208851   21.076240    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112047    6.801462   21.054711    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817974    8.836256   19.972651    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100849    4.458354   19.967688    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154544    6.522661   20.825512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:54:41  -3.40   +inf  -265.704162    3             
iter:   2  21:55:44  -4.58  -3.17  -265.695882    3             
iter:   3  21:56:47  -5.04  -3.23  -265.692057    3             
iter:   4  21:57:50  -4.36  -3.34  -265.689548    3             
iter:   5  21:58:53  -4.88  -3.49  -265.686524    3             
iter:   6  21:59:57  -5.29  -3.74  -265.686694    3             
iter:   7  22:01:00  -5.44  -3.81  -265.686130    3             
iter:   8  22:02:03  -6.54  -3.93  -265.685981    2             
iter:   9  22:03:06  -5.72  -4.05  -265.685876    2             
iter:  10  22:04:10  -6.70  -4.28  -265.685907    2             
iter:  11  22:05:13  -6.45  -4.36  -265.685842    2             
iter:  12  22:06:16  -7.42  -4.54  -265.685854    2             

Converged after 12 iterations.

Dipole moment: (24.715108, 16.284103, -0.805119) |e|*Ang

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

Kinetic:       -616.893808
Potential:     +462.965441
External:        +0.000000
XC:            -122.445034
Entropy (-ST):   -0.555391
Local:          +10.965242
--------------------------
Free energy:   -265.963550
Extrapolated:  -265.685854

Fermi level: -2.98453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.25667    0.23457
  0   295     -3.15199    0.21055
  0   296     -3.14329    0.20757
  0   297     -3.00199    0.13588

  1   294     -3.32627    0.24206
  1   295     -3.26487    0.23571
  1   296     -3.21922    0.22817
  1   297     -3.09932    0.18978



Forces in eV/Ang:
  0 Cu    0.00339   -0.00041    0.03841
  1 Cu    0.00649   -0.00329    0.04920
  2 Cu   -0.01679   -0.00060    0.04544
  3 Cu   -0.00467   -0.00073    0.05209
  4 Cu    0.01315    0.00329    0.01441
  5 Cu    0.00849   -0.01229    0.00389
  6 Cu   -0.01979    0.02471    0.04192
  7 Cu   -0.00545   -0.00917    0.00944
  8 Cu    0.00721    0.00430   -0.00567
  9 Cu   -0.02085   -0.01130    0.00193
 10 Cu    0.00178   -0.00757   -0.01113
 11 Cu    0.03219   -0.01575   -0.04215
 12 Cu   -0.02632    0.00140    0.04071
 13 Cu   -0.01227    0.01182    0.04111
 14 Cu    0.12044   -0.03538   -0.99992
 15 Cu    0.00342    0.00388    0.01983
 16 Cu   -0.00701    0.00055    0.05014
 17 Cu    0.00166    0.02087    0.02938
 18 Cu    0.00062   -0.00167    0.05199
 19 Cu    0.00438    0.00814    0.05035
 20 Cu   -0.00410   -0.00831   -0.00868
 21 Cu   -0.00447   -0.00706    0.02903
 22 Cu   -0.00048    0.00519    0.01653
 23 Cu   -0.00221    0.02056    0.01445
 24 Cu   -0.00145   -0.00525   -0.00604
 25 Cu    0.00955    0.00158    0.00078
 26 Cu    0.00417   -0.00097   -0.00657
 27 Cu   -0.01176    0.00064    0.00226
 28 Cu   -0.00745    0.00479   -0.01542
 29 Cu    0.00316    0.00510    0.01324
 30 Cu    0.01469    0.00096    0.04970
 31 Cu   -0.00030   -0.01627    0.02976
 32 Cu    0.00207    0.00608    0.01000
 33 Cu    0.00953    0.01322    0.00481
 34 Cu   -0.01112    0.00609    0.00129
 35 Cu   -0.01718    0.00135   -0.00657
 36 Cu   -0.03130    0.00618   -0.01927
 37 Cu   -0.00294   -0.00058   -0.00165
 38 Cu    0.00709    0.00094    0.05341
 39 Cu   -0.00498    0.00687    0.05231
 40 Cu    0.00181   -0.00643   -0.00421
 41 Cu    0.00670   -0.02096    0.00326
 42 Cu    0.00794    0.00263    0.01856
 43 Cu   -0.01013    0.00286   -0.02033
 44 Cu   -0.00150    0.00365   -0.01933
 45 Cu    0.00749    0.00054   -0.00141
 46 Cu   -0.01240    0.01668   -0.02250
 47 Cu   -0.00116    0.01210   -0.00470
 48 H     0.06916   -0.03026    0.00584
 49 H     0.04974   -0.00858    0.06100
 50 H     0.00348    0.00879    0.07943
 51 H    -0.23993    0.32813   -0.35934
 52 H     0.07854   -0.22675    0.76022
 53 H    -0.02483   -0.00726    0.01355
 54 H     0.05358    0.00574    0.02990
 55 H     0.00601   -0.08004    0.07580
 56 H     0.32344    0.05185   -0.10119
 57 H    -0.00303   -0.00084    0.00831
 58 H    -0.04862    0.00847    0.00107
 59 H     0.03516   -0.06749   -0.00911
 60 H    -0.01314   -0.04702    0.00460
 61 H    -0.00395   -0.00158    0.00991
 62 H    -0.01335   -0.02262   -0.00702
 63 H     0.02452    0.07224   -0.01626
 64 H    -0.03267    0.00907   -0.01782
 65 O    -0.07983    0.03892   -0.05601
 66 O    -0.10453   -0.00481    0.20794
 67 O    -0.00974   -0.02435    0.02811
 68 O    -0.04065    0.11435   -0.22706
 69 O     0.02977   -0.00752    0.02474
 70 O    -0.03273   -0.00322    0.00371
 71 O    -0.01259   -0.01984    0.06686
 72 O     0.04298   -0.06805    0.04489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172820    1.484624   14.195168    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465487    3.714067   14.220601    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734347    1.486074   14.198863    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998096    3.718928   14.236155    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304743    4.444379   16.301702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019231    2.222270   16.298197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709091    4.454806   16.555652    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453843    2.220835   16.303289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733449    5.910329   14.229659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019903    8.146385   14.201081    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298363    5.926827   14.204511    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587800    8.157127   14.191770    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595190    6.672367   16.289138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308024    8.897545   16.292418    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018980    6.664251   16.310245    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299501    1.484622   14.195476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593424    3.710099   14.204217    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168787    4.443454   16.306249    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592230    2.216707   16.278118    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173103    5.926811   14.206852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453588    8.141312   14.198938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734259    8.895145   16.272278    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449557    6.669036   16.325521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166227    8.894867   16.271249    ( 0.0000,  0.0000,  0.0000)
  48 H      0.226775    1.262414   20.036749    ( 0.0000,  0.0000,  0.0000)
  49 H      7.069127    2.125860   19.030363    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831828    2.143222   20.803811    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889342    4.197217   20.101090    ( 0.0000,  0.0000,  0.0000)
  52 H      3.680583    4.346203   18.080365    ( 0.0000,  0.0000,  0.0000)
  53 H      0.585633    3.587472   20.072913    ( 0.0000,  0.0000,  0.0000)
  54 H      1.015855    4.648998   19.004565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471658    1.354627   20.736727    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242161    3.391522   20.183442    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481864    5.925580   20.740655    ( 0.0000,  0.0000,  0.0000)
  58 H      6.810906    6.704231   20.966930    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796880    8.833891   20.032109    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993438    8.958384   19.006630    ( 0.0000,  0.0000,  0.0000)
  61 H      0.659202    7.915778   20.419960    ( 0.0000,  0.0000,  0.0000)
  62 H      0.999986    8.582560   18.964574    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691987    5.709235   20.476096    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606622    7.300831   20.532012    ( 0.0000,  0.0000,  0.0000)
  65 O      7.404949    2.141591   19.962312    ( 0.0000,  0.0000,  0.0000)
  66 O      3.835974    4.257455   19.758488    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102399    8.790152   19.927043    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872523    2.206626   21.085417    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112460    6.802157   21.054967    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816345    8.825222   19.970370    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100999    4.456704   19.972442    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158244    6.522344   20.825495    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:11:05  -3.24   +inf  -265.724284    4             
iter:   2  22:12:08  -4.58  -3.06  -265.710669    3             
iter:   3  22:13:12  -4.23  -3.20  -265.703368    3             
iter:   4  22:14:15  -5.03  -3.32  -265.702317    3             
iter:   5  22:15:18  -4.71  -3.42  -265.701007    3             
iter:   6  22:16:21  -5.13  -3.49  -265.699807    3             
iter:   7  22:17:25  -5.27  -3.70  -265.699330    3             
iter:   8  22:18:28  -6.19  -3.75  -265.698998    3             
iter:   9  22:19:31  -5.34  -3.83  -265.699045    2             
iter:  10  22:20:34  -6.16  -4.08  -265.698758    2             
iter:  11  22:21:38  -6.73  -4.32  -265.698748    2             
iter:  12  22:22:41  -6.78  -4.44  -265.698766    2             
iter:  13  22:23:44  -7.02  -4.55  -265.698787    2             
iter:  14  22:24:47  -7.77  -4.60  -265.698756    2             

Converged after 14 iterations.

Dipole moment: (24.874958, 17.344102, -0.828773) |e|*Ang

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

Kinetic:       -616.624580
Potential:     +462.708637
External:        +0.000000
XC:            -122.475437
Entropy (-ST):   -0.555144
Local:          +10.970196
--------------------------
Free energy:   -265.976328
Extrapolated:  -265.698756

Fermi level: -3.00368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.27605    0.23460
  0   295     -3.17025    0.21025
  0   296     -3.16108    0.20709
  0   297     -3.02049    0.13548

  1   294     -3.34796    0.24225
  1   295     -3.28425    0.23575
  1   296     -3.23667    0.22783
  1   297     -3.11677    0.18900



Forces in eV/Ang:
  0 Cu    0.00296   -0.00034    0.03863
  1 Cu    0.00644   -0.00150    0.04997
  2 Cu   -0.01639   -0.00099    0.04708
  3 Cu   -0.00445    0.00079    0.05275
  4 Cu    0.01182    0.00583    0.01600
  5 Cu    0.00807   -0.01160    0.00237
  6 Cu   -0.02037    0.02776    0.04140
  7 Cu   -0.00509   -0.00918    0.00850
  8 Cu    0.00184    0.00292   -0.00752
  9 Cu   -0.03470   -0.01839   -0.02541
 10 Cu    0.00268   -0.01104   -0.01291
 11 Cu    0.04755   -0.02491   -0.07330
 12 Cu   -0.00273   -0.00140    0.03993
 13 Cu   -0.00076   -0.00835    0.04715
 14 Cu    0.08990   -0.03030   -0.96020
 15 Cu   -0.00424   -0.00577    0.02111
 16 Cu   -0.00706    0.00077    0.05157
 17 Cu    0.00161    0.01908    0.03037
 18 Cu    0.00045   -0.00154    0.05239
 19 Cu    0.00446    0.00616    0.05079
 20 Cu   -0.00452   -0.01032   -0.00974
 21 Cu   -0.00596   -0.00632    0.03058
 22 Cu    0.00051    0.00449    0.01783
 23 Cu   -0.00167    0.03343   -0.01267
 24 Cu    0.00201   -0.00121   -0.01085
 25 Cu    0.01330    0.00240   -0.00201
 26 Cu    0.00404    0.00125   -0.00692
 27 Cu   -0.01154    0.00488    0.00460
 28 Cu   -0.00698    0.00991   -0.01135
 29 Cu    0.01094    0.02450    0.00805
 30 Cu    0.01472    0.00055    0.05087
 31 Cu   -0.00049   -0.01437    0.02996
 32 Cu    0.00209    0.00782    0.01168
 33 Cu    0.01089    0.01718    0.00861
 34 Cu   -0.00754    0.00208    0.00085
 35 Cu   -0.01727   -0.00032   -0.01132
 36 Cu   -0.02944    0.00866   -0.02164
 37 Cu   -0.00453   -0.00256    0.00350
 38 Cu    0.00736    0.00146    0.05468
 39 Cu   -0.00502    0.00491    0.05262
 40 Cu    0.00215   -0.00979   -0.00414
 41 Cu    0.00692   -0.02671    0.00523
 42 Cu    0.00855    0.00218    0.02187
 43 Cu   -0.01477    0.00507   -0.02713
 44 Cu   -0.00500    0.00896   -0.02330
 45 Cu    0.00785    0.00167    0.00426
 46 Cu   -0.01763    0.01670   -0.02732
 47 Cu   -0.00352    0.01402    0.00032
 48 H     0.05069    0.01716    0.00012
 49 H     0.03934   -0.00407    0.02055
 50 H    -0.00475    0.01012    0.10247
 51 H    -0.14283    0.35575   -0.38853
 52 H     0.05309   -0.18797    0.75871
 53 H    -0.02995   -0.04255    0.00929
 54 H     0.04532    0.00691    0.01758
 55 H    -0.00418   -0.05984    0.08671
 56 H     0.27984    0.08402   -0.00767
 57 H    -0.00204   -0.00183    0.00931
 58 H    -0.00635    0.00807    0.00144
 59 H     0.00447   -0.06885   -0.00734
 60 H    -0.01138   -0.05128   -0.00242
 61 H    -0.00544   -0.01117    0.01116
 62 H    -0.01545   -0.02444   -0.01435
 63 H     0.03836    0.08370    0.00459
 64 H     0.03358   -0.02929    0.01016
 65 O    -0.06003   -0.04370    0.01157
 66 O    -0.08228   -0.24139    0.19460
 67 O    -0.00717   -0.01112    0.02866
 68 O    -0.01747    0.11717   -0.35151
 69 O    -0.02096   -0.00909    0.02612
 70 O     0.00846    0.00413    0.02375
 71 O    -0.00132    0.02480    0.06435
 72 O    -0.02652   -0.00742    0.01316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174026    1.485196   14.194854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465391    3.714384   14.222735    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734178    1.486157   14.198083    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998136    3.719543   14.236461    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303479    4.444913   16.303556    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018329    2.223512   16.298847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718674    4.451067   16.508489    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454235    2.221236   16.304623    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733154    5.909865   14.233130    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019578    8.145100   14.200802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298404    5.926871   14.204517    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588106    8.156945   14.190635    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595140    6.672170   16.288267    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307951    8.897028   16.289539    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019538    6.663881   16.311926    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298442    1.485534   14.195094    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592768    3.710699   14.204313    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167190    4.443396   16.306031    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592331    2.216352   16.275630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173410    5.926365   14.207272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453864    8.140161   14.197955    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734648    8.894962   16.269898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449125    6.670152   16.325700    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166443    8.895084   16.269096    ( 0.0000,  0.0000,  0.0000)
  48 H      0.233311    1.262584   20.036623    ( 0.0000,  0.0000,  0.0000)
  49 H      7.070949    2.124137   19.032627    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831552    2.140424   20.814561    ( 0.0000,  0.0000,  0.0000)
  51 H      2.873112    4.208844   20.093768    ( 0.0000,  0.0000,  0.0000)
  52 H      3.688851    4.328024   18.057018    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581630    3.587009   20.075471    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021556    4.649388   19.010222    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478633    1.347237   20.748298    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244444    3.427032   20.153541    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481571    5.925805   20.742482    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808795    6.706257   20.968188    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796341    8.826085   20.030935    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991237    8.954619   19.005565    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656512    7.911744   20.422874    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997787    8.578546   18.965783    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694433    5.710219   20.477776    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603634    7.297166   20.532694    ( 0.0000,  0.0000,  0.0000)
  65 O      7.414578    2.145673   19.959298    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824216    4.284433   19.767230    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100682    8.786711   19.928638    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874331    2.202475   21.091662    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112302    6.802877   21.055510    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814566    8.812025   19.967968    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100889    4.455883   19.978671    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162174    6.521953   20.825283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:00  -3.00   +inf  -265.782122    4             
iter:   2  22:28:03  -4.09  -2.85  -265.752725    3             
iter:   3  22:29:07  -4.54  -2.95  -265.740433    3             
iter:   4  22:30:10  -4.12  -3.08  -265.731645    3             
iter:   5  22:31:14  -4.45  -3.29  -265.728504    3             
iter:   6  22:32:17  -4.85  -3.44  -265.728380    3             
iter:   7  22:33:20  -4.87  -3.53  -265.727457    3             
iter:   8  22:34:23  -6.21  -3.66  -265.726809    2             
iter:   9  22:35:27  -5.51  -3.81  -265.726261    3             
iter:  10  22:36:30  -5.62  -3.83  -265.726195    2             
iter:  11  22:37:33  -6.60  -4.14  -265.726070    3             
iter:  12  22:38:36  -7.12  -4.31  -265.726053    2             
iter:  13  22:39:40  -6.25  -4.36  -265.726154    2             
iter:  14  22:40:43  -6.84  -4.51  -265.726062    2             
iter:  15  22:41:46  -7.78  -4.78  -265.726059    2             

Converged after 15 iterations.

Dipole moment: (25.078960, 18.571926, -0.858360) |e|*Ang

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

Kinetic:       -615.915391
Potential:     +462.170567
External:        +0.000000
XC:            -122.682897
Entropy (-ST):   -0.554849
Local:          +10.979087
--------------------------
Free energy:   -266.003484
Extrapolated:  -265.726059

Fermi level: -3.02771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30072    0.23469
  0   295     -3.19355    0.21000
  0   296     -3.18160    0.20582
  0   297     -3.04418    0.13527

  1   294     -3.37582    0.24254
  1   295     -3.30885    0.23582
  1   296     -3.25835    0.22735
  1   297     -3.13822    0.18780



Forces in eV/Ang:
  0 Cu    0.00245    0.00000    0.03829
  1 Cu    0.00655   -0.00145    0.04978
  2 Cu   -0.01651   -0.00135    0.04735
  3 Cu   -0.00447    0.00049    0.05255
  4 Cu    0.01050    0.00659    0.01642
  5 Cu    0.00761   -0.01110   -0.00017
  6 Cu   -0.02144    0.02916    0.03984
  7 Cu   -0.00466   -0.00940    0.00684
  8 Cu   -0.00351    0.00123   -0.00753
  9 Cu   -0.04512   -0.02542   -0.05492
 10 Cu    0.00379   -0.01280   -0.01020
 11 Cu    0.06091   -0.03411   -0.10174
 12 Cu    0.02458   -0.00384    0.03500
 13 Cu    0.01143   -0.02880    0.04914
 14 Cu    0.03856   -0.03475   -0.60315
 15 Cu   -0.00939   -0.01180    0.02200
 16 Cu   -0.00712    0.00091    0.05179
 17 Cu    0.00156    0.01946    0.03013
 18 Cu    0.00030   -0.00158    0.05202
 19 Cu    0.00479    0.00605    0.05055
 20 Cu   -0.00531   -0.01118   -0.01143
 21 Cu   -0.00737   -0.00429    0.03132
 22 Cu    0.00089    0.00434    0.01893
 23 Cu    0.00068    0.04537   -0.04416
 24 Cu    0.00459    0.00353   -0.01403
 25 Cu    0.01343    0.00250   -0.00129
 26 Cu    0.00274    0.00343   -0.00604
 27 Cu   -0.01005    0.00612    0.00925
 28 Cu   -0.00796    0.01388   -0.00427
 29 Cu    0.01635    0.04092    0.00260
 30 Cu    0.01534    0.00014    0.05071
 31 Cu   -0.00062   -0.01464    0.02896
 32 Cu    0.00211    0.00849    0.01196
 33 Cu    0.01264    0.01943    0.01102
 34 Cu   -0.00409   -0.00262    0.00130
 35 Cu   -0.01640   -0.00267   -0.01303
 36 Cu   -0.02204    0.01090   -0.02018
 37 Cu   -0.00620   -0.00092    0.01143
 38 Cu    0.00763    0.00182    0.05491
 39 Cu   -0.00530    0.00483    0.05233
 40 Cu    0.00265   -0.01173   -0.00583
 41 Cu    0.00741   -0.03145    0.00622
 42 Cu    0.00973    0.00271    0.02430
 43 Cu   -0.01721    0.00687   -0.02897
 44 Cu   -0.00668    0.01502   -0.02378
 45 Cu    0.00705    0.00249    0.01178
 46 Cu   -0.01887    0.01228   -0.03027
 47 Cu   -0.00309    0.01402    0.00647
 48 H     0.03049    0.06286   -0.00599
 49 H     0.01001   -0.00253   -0.05496
 50 H     0.07957   -0.00378    0.08768
 51 H    -0.13037    0.29476   -0.30731
 52 H     0.04703   -0.13667    0.50479
 53 H    -0.00948   -0.04248    0.00430
 54 H     0.03302    0.00465    0.03415
 55 H    -0.01284   -0.04417    0.07726
 56 H     0.26157   -0.14759    0.19874
 57 H    -0.00652    0.00067    0.01308
 58 H     0.03246    0.00433    0.00164
 59 H    -0.02610   -0.06887   -0.00056
 60 H    -0.00791   -0.05375    0.00579
 61 H    -0.00850   -0.01845    0.01430
 62 H    -0.01410   -0.01824    0.01675
 63 H     0.01879    0.03418    0.00419
 64 H     0.07537   -0.03224    0.02517
 65 O    -0.01451   -0.11358    0.11371
 66 O    -0.04453   -0.09624   -0.11526
 67 O    -0.00570   -0.00815   -0.00870
 68 O    -0.07664    0.12962   -0.39043
 69 O    -0.05996   -0.01071    0.02831
 70 O     0.04332    0.01115    0.02759
 71 O    -0.01082    0.03463    0.01963
 72 O    -0.03461    0.07328    0.02336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O   H  HO  H       |  
 |    H      H      O    |  
 |H   |  Cu    Cu     Cu |  
 |    |    CuH   Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.174010    1.485199   14.194821    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465194    3.714271   14.222490    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734194    1.486103   14.198039    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998396    3.719397   14.236029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303603    4.444896   16.303696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018385    2.223379   16.299048    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718861    4.450912   16.505828    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454195    2.221176   16.304709    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733158    5.910064   14.232928    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019598    8.145118   14.200742    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298461    5.926882   14.204510    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588117    8.156959   14.190609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595100    6.672195   16.288305    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307919    8.897087   16.289520    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019615    6.664059   16.311932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298428    1.485522   14.195096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592707    3.710689   14.204260    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167115    4.443439   16.305965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592307    2.216346   16.275679    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173338    5.926393   14.207154    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453836    8.140220   14.197860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734678    8.894971   16.269949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449055    6.670194   16.325590    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166432    8.895137   16.269123    ( 0.0000,  0.0000,  0.0000)
  48 H      0.233453    1.262841   20.036595    ( 0.0000,  0.0000,  0.0000)
  49 H      7.070982    2.124120   19.032412    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831900    2.140384   20.814970    ( 0.0000,  0.0000,  0.0000)
  51 H      2.872580    4.210106   20.092468    ( 0.0000,  0.0000,  0.0000)
  52 H      3.688747    4.327671   18.058979    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581597    3.586829   20.075492    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021687    4.649413   19.010369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478594    1.347026   20.748657    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245566    3.426418   20.154470    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481540    5.925807   20.742545    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808921    6.706271   20.968193    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796230    8.825780   20.030932    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991204    8.954386   19.005593    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656465    7.911643   20.422938    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997723    8.578448   18.965851    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694512    5.710349   20.477803    ( 0.0000,  0.0000,  0.0000)
  64 H      4.603952    7.297020   20.532804    ( 0.0000,  0.0000,  0.0000)
  65 O      7.414526    2.145187   19.959783    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824048    4.283995   19.766768    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100657    8.786655   19.928599    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874029    2.202980   21.090083    ( 0.0000,  0.0000,  0.0000)
  69 O      0.112042    6.802831   21.055631    ( 0.0000,  0.0000,  0.0000)
  70 O      3.814747    8.812052   19.968084    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100839    4.456035   19.978757    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162035    6.522252   20.825381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:05  -5.22   +inf  -265.732841    3             
iter:   2  22:46:08  -5.31  -3.60  -265.732358    3             
iter:   3  22:47:11  -6.15  -3.70  -265.731317    2             
iter:   4  22:48:15  -6.64  -4.25  -265.731257    2             
iter:   5  22:49:18  -6.68  -4.49  -265.731299    2             
iter:   6  22:50:21  -7.44  -4.49  -265.731278    2             

Converged after 6 iterations.

Dipole moment: (25.094464, 18.576888, -0.854629) |e|*Ang

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

Kinetic:       -615.892492
Potential:     +462.145475
External:        +0.000000
XC:            -122.678288
Entropy (-ST):   -0.554834
Local:          +10.971445
--------------------------
Free energy:   -266.008694
Extrapolated:  -265.731278

Fermi level: -3.02421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29702    0.23467
  0   295     -3.19014    0.21003
  0   296     -3.17817    0.20585
  0   297     -3.04086    0.13538

  1   294     -3.37205    0.24252
  1   295     -3.30536    0.23582
  1   296     -3.25480    0.22734
  1   297     -3.13476    0.18782



Forces in eV/Ang:
  0 Cu    0.00260    0.00010    0.03955
  1 Cu    0.00626   -0.00113    0.05109
  2 Cu   -0.01629   -0.00133    0.04872
  3 Cu   -0.00413    0.00091    0.05409
  4 Cu    0.01027    0.00603    0.01462
  5 Cu    0.00778   -0.01083   -0.00016
  6 Cu   -0.02140    0.02891    0.03889
  7 Cu   -0.00478   -0.00949    0.00668
  8 Cu   -0.00392    0.00077   -0.00844
  9 Cu   -0.04321   -0.02472   -0.05396
 10 Cu    0.00340   -0.01320   -0.01097
 11 Cu    0.05876   -0.03301   -0.09883
 12 Cu    0.02333   -0.00413    0.03833
 13 Cu    0.01042   -0.02568    0.05142
 14 Cu    0.03563   -0.03736   -0.53508
 15 Cu   -0.00897   -0.00945    0.02520
 16 Cu   -0.00746    0.00097    0.05298
 17 Cu    0.00144    0.01900    0.03172
 18 Cu    0.00038   -0.00159    0.05360
 19 Cu    0.00454    0.00563    0.05225
 20 Cu   -0.00544   -0.01141   -0.01138
 21 Cu   -0.00700   -0.00371    0.02943
 22 Cu    0.00066    0.00463    0.01845
 23 Cu    0.00100    0.04352   -0.04316
 24 Cu    0.00446    0.00435   -0.01517
 25 Cu    0.01361    0.00292   -0.00201
 26 Cu    0.00262    0.00294   -0.00697
 27 Cu   -0.00864    0.00370    0.01107
 28 Cu   -0.00826    0.01417   -0.00383
 29 Cu    0.01384    0.03701    0.00365
 30 Cu    0.01498    0.00012    0.05206
 31 Cu   -0.00066   -0.01426    0.03021
 32 Cu    0.00201    0.00847    0.01181
 33 Cu    0.01278    0.01928    0.01025
 34 Cu   -0.00325   -0.00326   -0.00017
 35 Cu   -0.01572   -0.00317   -0.01401
 36 Cu   -0.02062    0.01054   -0.01509
 37 Cu   -0.00535    0.00145    0.01522
 38 Cu    0.00789    0.00181    0.05620
 39 Cu   -0.00494    0.00436    0.05393
 40 Cu    0.00243   -0.01179   -0.00606
 41 Cu    0.00776   -0.03138    0.00561
 42 Cu    0.00962    0.00284    0.02230
 43 Cu   -0.01768    0.00746   -0.02908
 44 Cu   -0.00653    0.01601   -0.02397
 45 Cu    0.00574    0.00232    0.01390
 46 Cu   -0.01742    0.00959   -0.02784
 47 Cu   -0.00155    0.01384    0.00638
 48 H     0.03907    0.04894   -0.00481
 49 H     0.01987   -0.00184   -0.03211
 50 H     0.07643   -0.00527    0.08674
 51 H    -0.13065    0.28834   -0.30573
 52 H     0.04950   -0.13584    0.47219
 53 H    -0.00432   -0.03658    0.00361
 54 H     0.03208    0.00607    0.02823
 55 H    -0.01540   -0.04999    0.07175
 56 H     0.24313   -0.12748    0.18975
 57 H    -0.00735    0.00199    0.01368
 58 H     0.02100    0.00300    0.00051
 59 H    -0.01695   -0.06974   -0.00139
 60 H    -0.00769   -0.05465    0.00547
 61 H    -0.00743   -0.01618    0.01265
 62 H    -0.01413   -0.01909    0.01174
 63 H     0.01904    0.03636    0.00403
 64 H     0.06089   -0.01307    0.01741
 65 O    -0.02319   -0.08958    0.08597
 66 O     0.00369   -0.12475   -0.11830
 67 O    -0.00208   -0.01009   -0.00234
 68 O    -0.05610    0.11600   -0.35862
 69 O    -0.04490   -0.00875    0.02938
 70 O     0.03039    0.00120    0.02749
 71 O    -0.00503    0.03143    0.02066
 72 O    -0.02631    0.04740    0.02849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173974    1.485203   14.194750    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464806    3.714047   14.221996    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734225    1.485990   14.197947    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.998911    3.719109   14.235169    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.303848    4.444859   16.303994    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018495    2.223126   16.299464    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719227    4.450585   16.500765    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454117    2.221065   16.304897    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733169    5.910459   14.232525    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019637    8.145157   14.200615    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298578    5.926906   14.204492    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588140    8.156985   14.190552    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595026    6.672234   16.288390    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307854    8.897207   16.289486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019760    6.664400   16.311949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298403    1.485494   14.195093    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592586    3.710667   14.204150    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166974    4.443524   16.305858    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592262    2.216347   16.275795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173190    5.926453   14.206915    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453781    8.140344   14.197668    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734734    8.894988   16.270061    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448922    6.670265   16.325382    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166416    8.895243   16.269177    ( 0.0000,  0.0000,  0.0000)
  48 H      0.233781    1.263294   20.036542    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071095    2.124089   19.032085    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832588    2.140292   20.815797    ( 0.0000,  0.0000,  0.0000)
  51 H      2.871505    4.212625   20.089850    ( 0.0000,  0.0000,  0.0000)
  52 H      3.688519    4.326984   18.062769    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581555    3.586494   20.075530    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021947    4.649471   19.010640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478505    1.346572   20.749360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.247745    3.425275   20.156312    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481474    5.925817   20.742675    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809120    6.706294   20.968199    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796049    8.825157   20.030922    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991139    8.953911   19.005649    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656374    7.911448   20.423060    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997592    8.578245   18.965967    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694673    5.710619   20.477857    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604527    7.296813   20.532992    ( 0.0000,  0.0000,  0.0000)
  65 O      7.414381    2.144316   19.960634    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823939    4.282974   19.765824    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100622    8.786531   19.928550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873517    2.203933   21.087051    ( 0.0000,  0.0000,  0.0000)
  69 O      0.111586    6.802748   21.055881    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815053    8.812057   19.968319    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100765    4.456327   19.978934    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161793    6.522732   20.825602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:56:38  -4.71   +inf  -265.743912    3             
iter:   2  22:57:41  -4.99  -3.42  -265.742936    3             
iter:   3  22:58:44  -5.71  -3.53  -265.740790    2             
iter:   4  22:59:48  -5.74  -3.89  -265.740590    3             
iter:   5  23:00:51  -6.59  -4.30  -265.740595    3             
iter:   6  23:01:54  -6.54  -4.24  -265.740545    2             
iter:   7  23:02:57  -6.82  -4.52  -265.740491    2             
iter:   8  23:04:01  -7.25  -4.57  -265.740483    2             
iter:   9  23:05:04  -6.94  -4.64  -265.740519    2             
iter:  10  23:06:07  -8.25  -4.91  -265.740505    2             

Converged after 10 iterations.

Dipole moment: (25.121453, 18.592183, -0.845516) |e|*Ang

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

Kinetic:       -616.333845
Potential:     +462.520671
External:        +0.000000
XC:            -122.622024
Entropy (-ST):   -0.554896
Local:          +10.972141
--------------------------
Free energy:   -266.017953
Extrapolated:  -265.740505

Fermi level: -3.01780

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29078    0.23469
  0   295     -3.18404    0.21014
  0   296     -3.17182    0.20587
  0   297     -3.03479    0.13559

  1   294     -3.36542    0.24250
  1   295     -3.29892    0.23582
  1   296     -3.24844    0.22735
  1   297     -3.12825    0.18777



Forces in eV/Ang:
  0 Cu    0.00247    0.00009    0.03625
  1 Cu    0.00635   -0.00154    0.04828
  2 Cu   -0.01644   -0.00140    0.04539
  3 Cu   -0.00423    0.00041    0.05119
  4 Cu    0.01027    0.00657    0.01484
  5 Cu    0.00805   -0.01037   -0.00134
  6 Cu   -0.02154    0.02885    0.03808
  7 Cu   -0.00498   -0.00897    0.00597
  8 Cu   -0.00336    0.00205   -0.00763
  9 Cu   -0.04066   -0.02353   -0.05462
 10 Cu    0.00387   -0.01097   -0.00924
 11 Cu    0.05646   -0.03190   -0.09681
 12 Cu    0.02154   -0.00379    0.03094
 13 Cu    0.00989   -0.02486    0.04452
 14 Cu    0.03351   -0.04000   -0.47147
 15 Cu   -0.00744   -0.00862    0.01987
 16 Cu   -0.00739    0.00091    0.05032
 17 Cu    0.00153    0.01965    0.02843
 18 Cu    0.00036   -0.00163    0.05128
 19 Cu    0.00464    0.00610    0.04929
 20 Cu   -0.00579   -0.01192   -0.01224
 21 Cu   -0.00763   -0.00384    0.02998
 22 Cu    0.00046    0.00434    0.01829
 23 Cu    0.00159    0.04094   -0.04434
 24 Cu    0.00389    0.00374   -0.01375
 25 Cu    0.01157    0.00148   -0.00097
 26 Cu    0.00200    0.00262   -0.00626
 27 Cu   -0.00915    0.00427    0.00714
 28 Cu   -0.00879    0.01342   -0.00579
 29 Cu    0.01339    0.03600   -0.00037
 30 Cu    0.01526    0.00009    0.04873
 31 Cu   -0.00065   -0.01484    0.02707
 32 Cu    0.00194    0.00883    0.01047
 33 Cu    0.01290    0.01945    0.00957
 34 Cu   -0.00422   -0.00221    0.00068
 35 Cu   -0.01556   -0.00252   -0.01281
 36 Cu   -0.01897    0.01044   -0.02045
 37 Cu   -0.00599    0.00110    0.01003
 38 Cu    0.00784    0.00182    0.05343
 39 Cu   -0.00512    0.00493    0.05101
 40 Cu    0.00282   -0.01210   -0.00748
 41 Cu    0.00772   -0.03185    0.00489
 42 Cu    0.01042    0.00260    0.02280
 43 Cu   -0.01607    0.00594   -0.02810
 44 Cu   -0.00541    0.01496   -0.02267
 45 Cu    0.00638    0.00216    0.00938
 46 Cu   -0.01594    0.00892   -0.03129
 47 Cu   -0.00162    0.01310    0.00320
 48 H     0.05167    0.02304   -0.00188
 49 H     0.03349   -0.00185    0.00734
 50 H     0.06735   -0.00774    0.08222
 51 H    -0.12210    0.26557   -0.29464
 52 H     0.05436   -0.13368    0.41935
 53 H     0.00497   -0.02375    0.00355
 54 H     0.02885    0.00847    0.01801
 55 H    -0.01801   -0.05547    0.05938
 56 H     0.20025   -0.09731    0.16939
 57 H    -0.01027    0.00581    0.01524
 58 H     0.00213    0.00119   -0.00086
 59 H    -0.00328   -0.06854   -0.00075
 60 H    -0.00578   -0.05311    0.00554
 61 H    -0.00583   -0.01042    0.01026
 62 H    -0.01456   -0.02018    0.00483
 63 H     0.02036    0.04172    0.00384
 64 H     0.03762    0.01619    0.00530
 65 O    -0.05468   -0.05358    0.03898
 66 O     0.03867   -0.15473   -0.09229
 67 O    -0.00133   -0.01570    0.00986
 68 O    -0.04254    0.13006   -0.33376
 69 O    -0.01693   -0.00828    0.02999
 70 O     0.00903    0.00233    0.02916
 71 O    -0.01336    0.01009    0.03172
 72 O    -0.00027    0.00426    0.04259

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173920    1.485215   14.194643    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464225    3.713709   14.221233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734274    1.485828   14.197813    ( 0.0000,  0.0000,  0.0000)
  11 Cu     4.999687    3.718673   14.233864    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304218    4.444804   16.304418    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018660    2.222745   16.300069    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719774    4.450060   16.493467    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454006    2.220902   16.305162    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733190    5.911051   14.231896    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019695    8.145216   14.200425    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298746    5.926936   14.204468    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588170    8.157021   14.190466    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594913    6.672291   16.288503    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307750    8.897387   16.289423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019977    6.664912   16.311954    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298362    1.485455   14.195088    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592405    3.710635   14.203984    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166773    4.443652   16.305680    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592192    2.216351   16.275955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172971    5.926538   14.206553    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453702    8.140529   14.197379    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734820    8.895012   16.270214    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448731    6.670361   16.325053    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166396    8.895401   16.269243    ( 0.0000,  0.0000,  0.0000)
  48 H      0.234377    1.263816   20.036479    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071363    2.124042   19.031855    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833592    2.140129   20.817050    ( 0.0000,  0.0000,  0.0000)
  51 H      2.869901    4.216364   20.085890    ( 0.0000,  0.0000,  0.0000)
  52 H      3.688132    4.325991   18.068185    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581556    3.586063   20.075588    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022325    4.649579   19.010987    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478352    1.345824   20.750369    ( 0.0000,  0.0000,  0.0000)
  56 H      4.250821    3.423731   20.159034    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481352    5.925856   20.742887    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809295    6.706315   20.968197    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795867    8.824201   20.030908    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991051    8.953185   19.005734    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656242    7.911179   20.423233    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997388    8.577920   18.966095    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694927    5.711066   20.477942    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605251    7.296696   20.533197    ( 0.0000,  0.0000,  0.0000)
  65 O      7.413970    2.143229   19.961622    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824086    4.281167   19.764512    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100581    8.786300   19.928555    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872858    2.205432   21.082617    ( 0.0000,  0.0000,  0.0000)
  69 O      0.111070    6.802628   21.056271    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815375    8.812042   19.968689    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100617    4.456653   19.979269    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161584    6.523173   20.826031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:08:11  -4.47   +inf  -265.755058    3             
iter:   2  23:09:14  -5.30  -3.55  -265.753534    3             
iter:   3  23:10:18  -5.86  -3.66  -265.752746    3             
iter:   4  23:11:21  -5.97  -3.86  -265.752407    3             
iter:   5  23:12:24  -5.91  -4.12  -265.752505    3             
iter:   6  23:13:27  -6.49  -4.19  -265.752385    2             
iter:   7  23:14:31  -6.34  -4.39  -265.752338    2             
iter:   8  23:15:34  -7.38  -4.57  -265.752318    2             
iter:   9  23:16:37  -6.68  -4.59  -265.752323    2             
iter:  10  23:17:40  -8.00  -4.75  -265.752311    2             

Converged after 10 iterations.

Dipole moment: (25.150623, 18.619403, -0.834637) |e|*Ang

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

Kinetic:       -616.490601
Potential:     +462.632176
External:        +0.000000
XC:            -122.586595
Entropy (-ST):   -0.554939
Local:          +10.970180
--------------------------
Free energy:   -266.029780
Extrapolated:  -265.752311

Fermi level: -3.00875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.28167    0.23468
  0   295     -3.17537    0.21027
  0   296     -3.16282    0.20589
  0   297     -3.02619    0.13588

  1   294     -3.35593    0.24247
  1   295     -3.28990    0.23582
  1   296     -3.23941    0.22736
  1   297     -3.11922    0.18779



Forces in eV/Ang:
  0 Cu    0.00242    0.00011    0.03678
  1 Cu    0.00639   -0.00196    0.04873
  2 Cu   -0.01648   -0.00145    0.04601
  3 Cu   -0.00430    0.00001    0.05175
  4 Cu    0.00986    0.00604    0.01372
  5 Cu    0.00791   -0.01028   -0.00213
  6 Cu   -0.02083    0.02787    0.03621
  7 Cu   -0.00491   -0.00912    0.00533
  8 Cu   -0.00339    0.00189   -0.00667
  9 Cu   -0.03784   -0.02233   -0.05365
 10 Cu    0.00349   -0.01000   -0.00755
 11 Cu    0.05305   -0.03048   -0.09182
 12 Cu    0.01955   -0.00380    0.02845
 13 Cu    0.00919   -0.02243    0.04144
 14 Cu    0.02917   -0.04324   -0.36486
 15 Cu   -0.00684   -0.00728    0.01897
 16 Cu   -0.00725    0.00088    0.05080
 17 Cu    0.00159    0.02008    0.02911
 18 Cu    0.00031   -0.00160    0.05181
 19 Cu    0.00467    0.00656    0.04988
 20 Cu   -0.00567   -0.01180   -0.01264
 21 Cu   -0.00758   -0.00308    0.02912
 22 Cu    0.00038    0.00456    0.01760
 23 Cu    0.00180    0.03828   -0.04441
 24 Cu    0.00357    0.00397   -0.01291
 25 Cu    0.01049    0.00137   -0.00025
 26 Cu    0.00191    0.00254   -0.00554
 27 Cu   -0.00823    0.00446    0.00669
 28 Cu   -0.00795    0.01264   -0.00545
 29 Cu    0.01166    0.03300   -0.00064
 30 Cu    0.01535    0.00004    0.04941
 31 Cu   -0.00061   -0.01526    0.02777
 32 Cu    0.00199    0.00859    0.00987
 33 Cu    0.01254    0.01887    0.00834
 34 Cu   -0.00372   -0.00264    0.00091
 35 Cu   -0.01433   -0.00252   -0.01163
 36 Cu   -0.01664    0.00971   -0.01950
 37 Cu   -0.00540    0.00146    0.00959
 38 Cu    0.00776    0.00180    0.05400
 39 Cu   -0.00520    0.00540    0.05159
 40 Cu    0.00273   -0.01175   -0.00844
 41 Cu    0.00768   -0.03132    0.00391
 42 Cu    0.01045    0.00289    0.02216
 43 Cu   -0.01501    0.00579   -0.02653
 44 Cu   -0.00514    0.01479   -0.02080
 45 Cu    0.00519    0.00179    0.00844
 46 Cu   -0.01434    0.00776   -0.03035
 47 Cu   -0.00123    0.01221    0.00264
 48 H     0.06371   -0.00230    0.00092
 49 H     0.04499   -0.00237    0.04102
 50 H     0.05930   -0.01078    0.07485
 51 H    -0.10199    0.23750   -0.28579
 52 H     0.06192   -0.13200    0.35019
 53 H     0.01496   -0.01069    0.00317
 54 H     0.02495    0.01048    0.00970
 55 H    -0.01957   -0.05721    0.04495
 56 H     0.14998   -0.06967    0.14706
 57 H    -0.01289    0.00805    0.01625
 58 H    -0.01740   -0.00094   -0.00239
 59 H     0.01032   -0.06755   -0.00018
 60 H    -0.00400   -0.05212    0.00813
 61 H    -0.00399   -0.00416    0.00736
 62 H    -0.01470   -0.02085   -0.00049
 63 H     0.01974    0.04278    0.00093
 64 H     0.01589    0.04377   -0.00632
 65 O    -0.07505   -0.01900    0.00188
 66 O     0.05835   -0.15880   -0.09434
 67 O     0.00154   -0.02316    0.01748
 68 O    -0.03313    0.14046   -0.30035
 69 O     0.00756   -0.00785    0.02983
 70 O    -0.00986    0.00087    0.02741
 71 O    -0.01759   -0.00859    0.03583
 72 O     0.01895   -0.02951    0.05264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173848    1.485232   14.194505    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463464    3.713261   14.220195    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734339    1.485621   14.197646    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000709    3.718095   14.232133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304710    4.444730   16.304953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018882    2.222244   16.300847    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720486    4.449314   16.484497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453865    2.220691   16.305499    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733223    5.911829   14.231032    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019769    8.145298   14.200176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298961    5.926972   14.204441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588209    8.157067   14.190355    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594768    6.672368   16.288642    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307613    8.897624   16.289334    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020260    6.665579   16.311944    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298310    1.485402   14.195082    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592173    3.710594   14.203770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166535    4.443820   16.305444    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592101    2.216361   16.276156    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172685    5.926648   14.206078    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453601    8.140776   14.197007    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734930    8.895041   16.270405    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448494    6.670471   16.324614    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166375    8.895604   16.269317    ( 0.0000,  0.0000,  0.0000)
  48 H      0.235320    1.264255   20.036421    ( 0.0000,  0.0000,  0.0000)
  49 H      7.071853    2.123972   19.031924    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834876    2.139866   20.818710    ( 0.0000,  0.0000,  0.0000)
  51 H      2.867887    4.221177   20.080621    ( 0.0000,  0.0000,  0.0000)
  52 H      3.687522    4.324777   18.074777    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581660    3.585611   20.075665    ( 0.0000,  0.0000,  0.0000)
  54 H      1.022798    4.649749   19.011365    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478130    1.344761   20.751616    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254512    3.421944   20.162546    ( 0.0000,  0.0000,  0.0000)
  57 H      0.481159    5.925937   20.743190    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809327    6.706321   20.968179    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795763    8.822905   20.030894    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990948    8.952208   19.005868    ( 0.0000,  0.0000,  0.0000)
  61 H      0.656076    7.910864   20.423442    ( 0.0000,  0.0000,  0.0000)
  62 H      0.997106    8.577459   18.966204    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695273    5.711690   20.478042    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606000    7.296829   20.533354    ( 0.0000,  0.0000,  0.0000)
  65 O      7.413175    2.142119   19.962537    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824614    4.278538   19.762822    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100550    8.785910   19.928657    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872110    2.207532   21.076985    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110633    6.802473   21.056804    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815604    8.811991   19.969186    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100369    4.456908   19.979788    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161519    6.523374   20.826727    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:20:49  -4.28   +inf  -265.770203    3             
iter:   2  23:21:53  -4.91  -3.37  -265.767608    3             
iter:   3  23:22:56  -5.56  -3.49  -265.765463    3             
iter:   4  23:23:59  -5.79  -3.79  -265.764983    3             
iter:   5  23:25:02  -5.74  -4.05  -265.765137    3             
iter:   6  23:26:06  -6.39  -4.07  -265.764958    2             
iter:   7  23:27:09  -6.22  -4.29  -265.764887    2             
iter:   8  23:28:12  -7.14  -4.50  -265.764861    2             
iter:   9  23:29:16  -6.69  -4.51  -265.764852    2             
iter:  10  23:30:19  -7.87  -4.75  -265.764845    2             

Converged after 10 iterations.

Dipole moment: (25.172573, 18.663083, -0.820990) |e|*Ang

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

Kinetic:       -616.794693
Potential:     +462.869223
External:        +0.000000
XC:            -122.530084
Entropy (-ST):   -0.554987
Local:          +10.968203
--------------------------
Free energy:   -266.042339
Extrapolated:  -265.764845

Fermi level: -2.99771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.27062    0.23468
  0   295     -3.16486    0.21045
  0   296     -3.15185    0.20592
  0   297     -3.01572    0.13623

  1   294     -3.34435    0.24243
  1   295     -3.27891    0.23583
  1   296     -3.22843    0.22737
  1   297     -3.10814    0.18777



Forces in eV/Ang:
  0 Cu    0.00239    0.00017    0.03655
  1 Cu    0.00633   -0.00219    0.04844
  2 Cu   -0.01637   -0.00147    0.04589
  3 Cu   -0.00425   -0.00018    0.05157
  4 Cu    0.00941    0.00543    0.01172
  5 Cu    0.00787   -0.00998   -0.00333
  6 Cu   -0.01990    0.02685    0.03347
  7 Cu   -0.00489   -0.00911    0.00437
  8 Cu   -0.00361    0.00158   -0.00549
  9 Cu   -0.03387   -0.02050   -0.05223
 10 Cu    0.00309   -0.00859   -0.00548
 11 Cu    0.04838   -0.02837   -0.08507
 12 Cu    0.01667   -0.00400    0.02438
 13 Cu    0.00843   -0.01917    0.03658
 14 Cu    0.02410   -0.04607   -0.24560
 15 Cu   -0.00611   -0.00552    0.01707
 16 Cu   -0.00719    0.00080    0.05060
 17 Cu    0.00163    0.02027    0.02909
 18 Cu    0.00026   -0.00161    0.05164
 19 Cu    0.00456    0.00684    0.04974
 20 Cu   -0.00560   -0.01193   -0.01330
 21 Cu   -0.00738   -0.00225    0.02747
 22 Cu    0.00020    0.00461    0.01651
 23 Cu    0.00214    0.03437   -0.04420
 24 Cu    0.00338    0.00431   -0.01200
 25 Cu    0.00901    0.00117    0.00053
 26 Cu    0.00168    0.00249   -0.00468
 27 Cu   -0.00717    0.00478    0.00564
 28 Cu   -0.00665    0.01177   -0.00545
 29 Cu    0.00948    0.02888   -0.00187
 30 Cu    0.01527    0.00003    0.04938
 31 Cu   -0.00060   -0.01543    0.02770
 32 Cu    0.00197    0.00853    0.00900
 33 Cu    0.01197    0.01834    0.00636
 34 Cu   -0.00295   -0.00325    0.00115
 35 Cu   -0.01285   -0.00256   -0.01041
 36 Cu   -0.01363    0.00857   -0.01904
 37 Cu   -0.00466    0.00184    0.00825
 38 Cu    0.00777    0.00173    0.05387
 39 Cu   -0.00514    0.00565    0.05145
 40 Cu    0.00264   -0.01158   -0.00986
 41 Cu    0.00772   -0.03072    0.00221
 42 Cu    0.01040    0.00313    0.02071
 43 Cu   -0.01364    0.00550   -0.02463
 44 Cu   -0.00490    0.01461   -0.01858
 45 Cu    0.00376    0.00150    0.00682
 46 Cu   -0.01215    0.00609   -0.03001
 47 Cu   -0.00101    0.01125    0.00165
 48 H     0.06815   -0.01736    0.00290
 49 H     0.04722   -0.00349    0.05225
 50 H     0.05037   -0.01344    0.06482
 51 H    -0.06729    0.20196   -0.27582
 52 H     0.07211   -0.13129    0.27584
 53 H     0.02187   -0.00291    0.00338
 54 H     0.02024    0.01115    0.00727
 55 H    -0.01647   -0.04643    0.03186
 56 H     0.09502   -0.05094    0.12369
 57 H    -0.01409    0.00708    0.01634
 58 H    -0.02980   -0.00283   -0.00305
 59 H     0.01779   -0.06596    0.00140
 60 H    -0.00200   -0.05098    0.01295
 61 H    -0.00266    0.00101    0.00538
 62 H    -0.01448   -0.02030   -0.00150
 63 H     0.01629    0.03608   -0.00540
 64 H     0.00584    0.05597   -0.01170
 65 O    -0.07487    0.00208   -0.00831
 66 O     0.05990   -0.14234   -0.10288
 67 O     0.00390   -0.02823    0.01896
 68 O    -0.02816    0.13663   -0.26014
 69 O     0.02120   -0.00475    0.02934
 70 O    -0.01953   -0.00228    0.02430
 71 O    -0.01465   -0.01856    0.03062
 72 O     0.02679   -0.03705    0.05702

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173756    1.485251   14.194345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462561    3.712721   14.218910    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734417    1.485380   14.197462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.001929    3.717399   14.230051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305304    4.444635   16.305560    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019153    2.221651   16.301750    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721319    4.448350   16.474691    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453703    2.220442   16.305886    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733271    5.912756   14.229949    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019857    8.145404   14.199877    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299211    5.927013   14.204416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588254    8.157123   14.190225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594600    6.672463   16.288798    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307455    8.897908   16.289220    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020592    6.666366   16.311910    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298253    1.485330   14.195075    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591906    3.710545   14.203521    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166287    4.444014   16.305163    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591997    2.216377   16.276388    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172348    5.926778   14.205511    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453482    8.141075   14.196572    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735055    8.895071   16.270619    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448233    6.670582   16.324081    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166354    8.895839   16.269394    ( 0.0000,  0.0000,  0.0000)
  48 H      0.236610    1.264528   20.036379    ( 0.0000,  0.0000,  0.0000)
  49 H      7.072556    2.123873   19.032339    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836364    2.139486   20.820694    ( 0.0000,  0.0000,  0.0000)
  51 H      2.865715    4.226758   20.074224    ( 0.0000,  0.0000,  0.0000)
  52 H      3.686665    4.323442   18.081916    ( 0.0000,  0.0000,  0.0000)
  53 H      0.581903    3.585186   20.075762    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023327    4.649984   19.011759    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477870    1.343469   20.753017    ( 0.0000,  0.0000,  0.0000)
  56 H      4.258430    3.420053   20.166669    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480891    5.926050   20.743579    ( 0.0000,  0.0000,  0.0000)
  58 H      6.809151    6.706300   20.968141    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795772    8.821302   20.030889    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990847    8.951006   19.006075    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655882    7.910530   20.423673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996753    8.576871   18.966290    ( 0.0000,  0.0000,  0.0000)
  63 H      4.695681    5.712430   20.478120    ( 0.0000,  0.0000,  0.0000)
  64 H      4.606713    7.297257   20.533437    ( 0.0000,  0.0000,  0.0000)
  65 O      7.412035    2.141114   19.963328    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825510    4.275256   19.760746    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100542    8.785335   19.928856    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871320    2.210141   21.070532    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110346    6.802304   21.057463    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815691    8.811880   19.969780    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100044    4.457039   19.980445    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161633    6.523308   20.827694    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:33:22  -4.17   +inf  -265.783298    3             
iter:   2  23:34:25  -4.79  -3.31  -265.779897    3             
iter:   3  23:35:28  -5.46  -3.43  -265.777026    3             
iter:   4  23:36:31  -5.72  -3.75  -265.776471    3             
iter:   5  23:37:35  -5.62  -4.00  -265.776673    3             
iter:   6  23:38:38  -6.35  -4.01  -265.776446    2             
iter:   7  23:39:41  -6.15  -4.23  -265.776348    2             
iter:   8  23:40:44  -7.04  -4.46  -265.776317    2             
iter:   9  23:41:48  -6.70  -4.49  -265.776303    2             
iter:  10  23:42:51  -7.76  -4.72  -265.776296    2             

Converged after 10 iterations.

Dipole moment: (25.183620, 18.725734, -0.805894) |e|*Ang

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

Kinetic:       -617.104880
Potential:     +463.107939
External:        +0.000000
XC:            -122.468214
Entropy (-ST):   -0.555039
Local:          +10.966379
--------------------------
Free energy:   -266.053816
Extrapolated:  -265.776296

Fermi level: -2.98545

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.25838    0.23468
  0   295     -3.15324    0.21065
  0   296     -3.13968    0.20595
  0   297     -3.00411    0.13663

  1   294     -3.33148    0.24238
  1   295     -3.26675    0.23584
  1   296     -3.21627    0.22739
  1   297     -3.09582    0.18774



Forces in eV/Ang:
  0 Cu    0.00237    0.00023    0.03632
  1 Cu    0.00621   -0.00231    0.04818
  2 Cu   -0.01619   -0.00147    0.04579
  3 Cu   -0.00415   -0.00025    0.05141
  4 Cu    0.00895    0.00470    0.00915
  5 Cu    0.00781   -0.00963   -0.00469
  6 Cu   -0.01874    0.02567    0.03014
  7 Cu   -0.00484   -0.00906    0.00328
  8 Cu   -0.00394    0.00111   -0.00400
  9 Cu   -0.02882   -0.01806   -0.04974
 10 Cu    0.00265   -0.00677   -0.00296
 11 Cu    0.04252   -0.02561   -0.07641
 12 Cu    0.01312   -0.00422    0.01957
 13 Cu    0.00755   -0.01546    0.03092
 14 Cu    0.01851   -0.04746   -0.12763
 15 Cu   -0.00528   -0.00361    0.01466
 16 Cu   -0.00719    0.00070    0.05045
 17 Cu    0.00167    0.02032    0.02909
 18 Cu    0.00020   -0.00161    0.05142
 19 Cu    0.00440    0.00699    0.04964
 20 Cu   -0.00548   -0.01211   -0.01400
 21 Cu   -0.00701   -0.00134    0.02532
 22 Cu   -0.00007    0.00459    0.01516
 23 Cu    0.00253    0.02925   -0.04313
 24 Cu    0.00326    0.00471   -0.01081
 25 Cu    0.00717    0.00091    0.00155
 26 Cu    0.00141    0.00245   -0.00355
 27 Cu   -0.00594    0.00526    0.00476
 28 Cu   -0.00502    0.01071   -0.00494
 29 Cu    0.00692    0.02395   -0.00343
 30 Cu    0.01511    0.00002    0.04935
 31 Cu   -0.00058   -0.01544    0.02764
 32 Cu    0.00193    0.00850    0.00810
 33 Cu    0.01119    0.01775    0.00387
 34 Cu   -0.00196   -0.00401    0.00153
 35 Cu   -0.01112   -0.00266   -0.00898
 36 Cu   -0.01010    0.00718   -0.01886
 37 Cu   -0.00375    0.00207    0.00700
 38 Cu    0.00782    0.00165    0.05379
 39 Cu   -0.00503    0.00578    0.05131
 40 Cu    0.00249   -0.01139   -0.01146
 41 Cu    0.00775   -0.02996    0.00012
 42 Cu    0.01029    0.00342    0.01877
 43 Cu   -0.01187    0.00513   -0.02220
 44 Cu   -0.00469    0.01435   -0.01595
 45 Cu    0.00217    0.00124    0.00537
 46 Cu   -0.00958    0.00424   -0.02999
 47 Cu   -0.00093    0.01014    0.00100
 48 H     0.06251   -0.01773    0.00367
 49 H     0.03929   -0.00482    0.03847
 50 H     0.03952   -0.01434    0.05314
 51 H    -0.02295    0.16176   -0.26422
 52 H     0.08450   -0.13234    0.20739
 53 H     0.02416   -0.00244    0.00410
 54 H     0.01475    0.01029    0.01055
 55 H    -0.00882   -0.02168    0.02156
 56 H     0.04113   -0.04300    0.10014
 57 H    -0.01344    0.00289    0.01548
 58 H    -0.03088   -0.00404   -0.00243
 59 H     0.01668   -0.06382    0.00386
 60 H     0.00004   -0.04960    0.01858
 61 H    -0.00213    0.00383    0.00484
 62 H    -0.01391   -0.01861    0.00190
 63 H     0.01142    0.02332   -0.01401
 64 H     0.01038    0.04894   -0.00919
 65 O    -0.05196    0.00419    0.00931
 66 O     0.04477   -0.10547   -0.11899
 67 O     0.00560   -0.02942    0.01398
 68 O    -0.02670    0.11759   -0.21508
 69 O     0.01964    0.00024    0.02821
 70 O    -0.01767   -0.00698    0.02097
 71 O    -0.00389   -0.01761    0.01729
 72 O     0.01993   -0.01792    0.05353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173643    1.485267   14.194173    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461552    3.712108   14.217402    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734504    1.485120   14.197275    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.003304    3.716607   14.227689    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305979    4.444519   16.306204    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019470    2.220988   16.302732    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722233    4.447173   16.464802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453526    2.220166   16.306304    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733334    5.913796   14.228659    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019959    8.145537   14.199539    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299481    5.927056   14.204399    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588303    8.157186   14.190086    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594421    6.672579   16.288965    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307289    8.898228   16.289086    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020960    6.667235   16.311843    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298200    1.485235   14.195067    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591619    3.710488   14.203248    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166060    4.444224   16.304847    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591888    2.216398   16.276641    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171972    5.926925   14.204874    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453346    8.141421   14.196098    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735183    8.895100   16.270848    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447969    6.670677   16.323464    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166335    8.896097   16.269468    ( 0.0000,  0.0000,  0.0000)
  48 H      0.238195    1.264640   20.036355    ( 0.0000,  0.0000,  0.0000)
  49 H      7.073406    2.123736   19.032996    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837983    2.138984   20.822930    ( 0.0000,  0.0000,  0.0000)
  51 H      2.863680    4.232815   20.066840    ( 0.0000,  0.0000,  0.0000)
  52 H      3.685558    4.322055   18.089077    ( 0.0000,  0.0000,  0.0000)
  53 H      0.582293    3.584788   20.075883    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023873    4.650275   19.012190    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477626    1.342110   20.754512    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262227    3.418115   20.171246    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480555    5.926166   20.744047    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808771    6.706246   20.968090    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795881    8.819418   20.030909    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990758    8.949599   19.006389    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655661    7.910185   20.423925    ( 0.0000,  0.0000,  0.0000)
  62 H      0.996335    8.576165   18.966374    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696118    5.713194   20.478127    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607424    7.297916   20.533469    ( 0.0000,  0.0000,  0.0000)
  65 O      7.410719    2.140212   19.964115    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826666    4.271588   19.758220    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100567    8.784574   19.929113    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870504    2.213099   21.063613    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110187    6.802153   21.058235    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815656    8.811677   19.970445    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099712    4.457064   19.981149    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161872    6.523108   20.828892    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:44:31  -4.11   +inf  -265.793762    3             
iter:   2  23:45:35  -4.72  -3.27  -265.789756    3             
iter:   3  23:46:38  -5.40  -3.39  -265.786329    3             
iter:   4  23:47:41  -5.68  -3.72  -265.785734    3             
iter:   5  23:48:45  -5.55  -3.96  -265.785958    2             
iter:   6  23:49:48  -6.32  -3.98  -265.785696    2             
iter:   7  23:50:51  -6.12  -4.19  -265.785583    2             
iter:   8  23:51:55  -6.96  -4.43  -265.785552    2             
iter:   9  23:52:58  -6.73  -4.48  -265.785534    2             
iter:  10  23:54:01  -7.69  -4.70  -265.785528    2             

Converged after 10 iterations.

Dipole moment: (25.187198, 18.809403, -0.790015) |e|*Ang

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

Kinetic:       -617.435166
Potential:     +463.363920
External:        +0.000000
XC:            -122.401631
Entropy (-ST):   -0.555086
Local:          +10.964892
--------------------------
Free energy:   -266.063071
Extrapolated:  -265.785528

Fermi level: -2.97260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.24557    0.23469
  0   295     -3.14107    0.21088
  0   296     -3.12693    0.20599
  0   297     -2.99194    0.13705

  1   294     -3.31797    0.24234
  1   295     -3.25400    0.23586
  1   296     -3.20356    0.22742
  1   297     -3.08288    0.18769



Forces in eV/Ang:
  0 Cu    0.00237    0.00028    0.03606
  1 Cu    0.00607   -0.00231    0.04783
  2 Cu   -0.01598   -0.00149    0.04556
  3 Cu   -0.00401   -0.00019    0.05115
  4 Cu    0.00853    0.00387    0.00613
  5 Cu    0.00774   -0.00921   -0.00613
  6 Cu   -0.01736    0.02440    0.02640
  7 Cu   -0.00476   -0.00893    0.00214
  8 Cu   -0.00433    0.00058   -0.00243
  9 Cu   -0.02287   -0.01505   -0.04614
 10 Cu    0.00220   -0.00461   -0.00023
 11 Cu    0.03560   -0.02224   -0.06616
 12 Cu    0.00912   -0.00435    0.01410
 13 Cu    0.00655   -0.01153    0.02476
 14 Cu    0.01265   -0.04683   -0.02089
 15 Cu   -0.00436   -0.00162    0.01172
 16 Cu   -0.00720    0.00062    0.05019
 17 Cu    0.00170    0.02023    0.02904
 18 Cu    0.00015   -0.00161    0.05112
 19 Cu    0.00422    0.00702    0.04944
 20 Cu   -0.00535   -0.01237   -0.01471
 21 Cu   -0.00648   -0.00041    0.02276
 22 Cu   -0.00043    0.00450    0.01363
 23 Cu    0.00290    0.02305   -0.04106
 24 Cu    0.00315    0.00511   -0.00944
 25 Cu    0.00504    0.00055    0.00263
 26 Cu    0.00104    0.00242   -0.00235
 27 Cu   -0.00458    0.00583    0.00382
 28 Cu   -0.00323    0.00943   -0.00414
 29 Cu    0.00407    0.01846   -0.00550
 30 Cu    0.01491    0.00000    0.04920
 31 Cu   -0.00058   -0.01533    0.02750
 32 Cu    0.00187    0.00848    0.00718
 33 Cu    0.01018    0.01710    0.00097
 34 Cu   -0.00084   -0.00483    0.00187
 35 Cu   -0.00919   -0.00278   -0.00752
 36 Cu   -0.00623    0.00568   -0.01920
 37 Cu   -0.00274    0.00218    0.00600
 38 Cu    0.00790    0.00156    0.05360
 39 Cu   -0.00487    0.00579    0.05106
 40 Cu    0.00231   -0.01121   -0.01320
 41 Cu    0.00780   -0.02904   -0.00230
 42 Cu    0.01010    0.00372    0.01638
 43 Cu   -0.00978    0.00461   -0.01938
 44 Cu   -0.00444    0.01395   -0.01313
 45 Cu    0.00054    0.00095    0.00394
 46 Cu   -0.00674    0.00227   -0.03041
 47 Cu   -0.00091    0.00886    0.00051
 48 H     0.04906   -0.00654    0.00370
 49 H     0.02572   -0.00575    0.01123
 50 H     0.02566   -0.01256    0.04075
 51 H     0.02171    0.11961   -0.24940
 52 H     0.09860   -0.13546    0.15115
 53 H     0.02296   -0.00735    0.00496
 54 H     0.00832    0.00865    0.01548
 55 H     0.00068    0.01224    0.01292
 56 H    -0.00901   -0.04216    0.07499
 57 H    -0.01149   -0.00260    0.01424
 58 H    -0.02165   -0.00438   -0.00058
 59 H     0.00850   -0.06126    0.00679
 60 H     0.00216   -0.04782    0.02306
 61 H    -0.00230    0.00417    0.00559
 62 H    -0.01316   -0.01645    0.00735
 63 H     0.00801    0.01039   -0.02242
 64 H     0.02437    0.02928   -0.00146
 65 O    -0.01558   -0.00785    0.03960
 66 O     0.02360   -0.05581   -0.13971
 67 O     0.00706   -0.02690    0.00545
 68 O    -0.02555    0.08918   -0.16508
 69 O     0.00574    0.00420    0.02611
 70 O    -0.00719   -0.01272    0.01898
 71 O     0.01204   -0.00920    0.00150
 72 O     0.00205    0.01245    0.04319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173505    1.485277   14.193998    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460468    3.711434   14.215675    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734598    1.484851   14.197105    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.004799    3.715735   14.225092    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306721    4.444380   16.306850    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019831    2.220273   16.303757    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723193    4.445780   16.455461    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453339    2.219872   16.306733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733419    5.914918   14.227159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020074    8.145700   14.199167    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299761    5.927100   14.204397    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588354    8.157257   14.189943    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594240    6.672721   16.289137    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307126    8.898579   16.288936    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021348    6.668158   16.311726    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298159    1.485110   14.195060    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591327    3.710421   14.202958    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165886    4.444440   16.304493    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591780    2.216427   16.276910    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171571    5.927087   14.204182    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453194    8.141815   14.195599    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735305    8.895126   16.271084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447723    6.670740   16.322759    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166319    8.896368   16.269537    ( 0.0000,  0.0000,  0.0000)
  48 H      0.240000    1.264669   20.036351    ( 0.0000,  0.0000,  0.0000)
  49 H      7.074315    2.123551   19.033719    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839655    2.138358   20.825367    ( 0.0000,  0.0000,  0.0000)
  51 H      2.862084    4.239112   20.058510    ( 0.0000,  0.0000,  0.0000)
  52 H      3.684215    4.320635   18.095868    ( 0.0000,  0.0000,  0.0000)
  53 H      0.582825    3.584381   20.076038    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024395    4.650616   19.012698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477465    1.340903   20.756070    ( 0.0000,  0.0000,  0.0000)
  56 H      4.265582    3.416120   20.176164    ( 0.0000,  0.0000,  0.0000)
  57 H      0.480161    5.926249   20.744592    ( 0.0000,  0.0000,  0.0000)
  58 H      6.808245    6.706155   20.968036    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796033    8.817246   20.030973    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990696    8.947983   19.006843    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655406    7.909824   20.424208    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995850    8.575343   18.966496    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696563    5.713892   20.478004    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608235    7.298673   20.533504    ( 0.0000,  0.0000,  0.0000)
  65 O      7.409468    2.139322   19.965116    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827953    4.267848   19.755094    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100635    8.783631   19.929370    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869671    2.216224   21.056537    ( 0.0000,  0.0000,  0.0000)
  69 O      0.110054    6.802047   21.059112    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815571    8.811333   19.971174    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099477    4.457044   19.981800    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162116    6.522978   20.830261    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:55:42  -4.10   +inf  -265.800966    3             
iter:   2  23:56:45  -4.69  -3.26  -265.796727    3             
iter:   3  23:57:48  -5.40  -3.37  -265.793058    3             
iter:   4  23:58:52  -5.66  -3.72  -265.792475    3             
iter:   5  23:59:55  -5.54  -3.94  -265.792670    2             
iter:   6  00:00:58  -6.32  -3.98  -265.792409    2             
iter:   7  00:02:02  -6.13  -4.18  -265.792300    2             
iter:   8  00:03:05  -6.90  -4.42  -265.792273    2             
iter:   9  00:04:08  -6.76  -4.47  -265.792253    2             
iter:  10  00:05:12  -7.69  -4.69  -265.792247    2             

Converged after 10 iterations.

Dipole moment: (25.192136, 18.917349, -0.773902) |e|*Ang

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

Kinetic:       -617.745883
Potential:     +463.604235
External:        +0.000000
XC:            -122.337019
Entropy (-ST):   -0.555122
Local:          +10.963980
--------------------------
Free energy:   -266.069807
Extrapolated:  -265.792247

Fermi level: -2.95954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.23256    0.23470
  0   295     -3.12873    0.21112
  0   296     -3.11401    0.20604
  0   297     -2.97958    0.13748

  1   294     -3.30426    0.24229
  1   295     -3.24107    0.23587
  1   296     -3.19069    0.22746
  1   297     -3.06973    0.18765



Forces in eV/Ang:
  0 Cu    0.00238    0.00029    0.03590
  1 Cu    0.00591   -0.00218    0.04760
  2 Cu   -0.01574   -0.00153    0.04537
  3 Cu   -0.00385    0.00000    0.05097
  4 Cu    0.00817    0.00293    0.00270
  5 Cu    0.00768   -0.00873   -0.00753
  6 Cu   -0.01576    0.02307    0.02233
  7 Cu   -0.00467   -0.00873    0.00106
  8 Cu   -0.00478    0.00002   -0.00079
  9 Cu   -0.01621   -0.01161   -0.04120
 10 Cu    0.00178   -0.00232    0.00256
 11 Cu    0.02780   -0.01837   -0.05439
 12 Cu    0.00477   -0.00429    0.00849
 13 Cu    0.00541   -0.00753    0.01850
 14 Cu    0.00677   -0.04387    0.06925
 15 Cu   -0.00335    0.00037    0.00858
 16 Cu   -0.00725    0.00057    0.05002
 17 Cu    0.00171    0.02001    0.02908
 18 Cu    0.00011   -0.00157    0.05088
 19 Cu    0.00399    0.00692    0.04931
 20 Cu   -0.00517   -0.01271   -0.01534
 21 Cu   -0.00576    0.00053    0.01978
 22 Cu   -0.00088    0.00436    0.01202
 23 Cu    0.00324    0.01597   -0.03768
 24 Cu    0.00308    0.00556   -0.00785
 25 Cu    0.00286    0.00017    0.00365
 26 Cu    0.00061    0.00239   -0.00105
 27 Cu   -0.00308    0.00648    0.00299
 28 Cu   -0.00133    0.00788   -0.00303
 29 Cu    0.00095    0.01250   -0.00766
 30 Cu    0.01466   -0.00004    0.04917
 31 Cu   -0.00058   -0.01508    0.02748
 32 Cu    0.00178    0.00851    0.00637
 33 Cu    0.00891    0.01638   -0.00228
 34 Cu    0.00037   -0.00564    0.00217
 35 Cu   -0.00713   -0.00295   -0.00607
 36 Cu   -0.00214    0.00417   -0.01965
 37 Cu   -0.00162    0.00209    0.00550
 38 Cu    0.00799    0.00150    0.05349
 39 Cu   -0.00467    0.00566    0.05087
 40 Cu    0.00207   -0.01105   -0.01497
 41 Cu    0.00787   -0.02795   -0.00501
 42 Cu    0.00980    0.00404    0.01352
 43 Cu   -0.00757    0.00402   -0.01626
 44 Cu   -0.00417    0.01348   -0.01012
 45 Cu   -0.00108    0.00057    0.00273
 46 Cu   -0.00373    0.00024   -0.03080
 47 Cu   -0.00095    0.00738    0.00024
 48 H     0.03318    0.00816    0.00405
 49 H     0.01386   -0.00588   -0.01035
 50 H     0.00861   -0.00767    0.02825
 51 H     0.05576    0.07829   -0.22946
 52 H     0.11388   -0.14057    0.10957
 53 H     0.02112   -0.01315    0.00549
 54 H     0.00078    0.00747    0.01644
 55 H     0.00789    0.04652    0.00358
 56 H    -0.05488   -0.04153    0.04524
 57 H    -0.00938   -0.00648    0.01354
 58 H    -0.00701   -0.00388    0.00206
 59 H    -0.00250   -0.05839    0.00967
 60 H     0.00447   -0.04551    0.02463
 61 H    -0.00285    0.00279    0.00697
 62 H    -0.01247   -0.01476    0.01127
 63 H     0.00886    0.00427   -0.02802
 64 H     0.03817    0.00930    0.00646
 65 O     0.02019   -0.02394    0.06109
 66 O     0.01084   -0.00622   -0.15926
 67 O     0.00881   -0.02199   -0.00213
 68 O    -0.02057    0.06060   -0.11041
 69 O    -0.01316    0.00439    0.02235
 70 O     0.00577   -0.01826    0.01967
 71 O     0.02836    0.00004   -0.00976
 72 O    -0.01879    0.03285    0.02930

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |    HH O   H OHO    H  |  
 |    | H       H        |  
 |  H O   H  HO  H       |  
 |    H      H      O    |  
 |H   |  Cu H  Cu     Cu |  
 |    |    Cu    Cu H  Cu|  
 |    |    H Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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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     1.173315    1.485273   14.193813    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459223    3.710635   14.213513    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734708    1.484562   14.196958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.006554    3.714693   14.221995    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307601    4.444192   16.307521    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020284    2.219442   16.304898    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724268    4.443987   16.446472    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453130    2.219534   16.307195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733544    5.916213   14.225246    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020221    8.145925   14.198725    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300066    5.927146   14.204422    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588411    8.157346   14.189791    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594050    6.672916   16.289330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306968    8.898993   16.288758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021785    6.669203   16.311511    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298141    1.484924   14.195054    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591013    3.710332   14.202626    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165799    4.444675   16.304048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591674    2.216463   16.277229    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171110    5.927280   14.203366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453006    8.142308   14.195040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735422    8.895145   16.271346    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447500    6.670752   16.321857    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166305    8.896673   16.269607    ( 0.0000,  0.0000,  0.0000)
  48 H      0.242148    1.264732   20.036372    ( 0.0000,  0.0000,  0.0000)
  49 H      7.075298    2.123281   19.034413    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841438    2.137546   20.828249    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861157    4.246080   20.048211    ( 0.0000,  0.0000,  0.0000)
  52 H      3.682495    4.319000   18.102580    ( 0.0000,  0.0000,  0.0000)
  53 H      0.583578    3.583858   20.076258    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024884    4.651049   19.013370    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477457    1.340048   20.757824    ( 0.0000,  0.0000,  0.0000)
  56 H      4.268370    3.413826   20.181832    ( 0.0000,  0.0000,  0.0000)
  57 H      0.479664    5.926265   20.745293    ( 0.0000,  0.0000,  0.0000)
  58 H      6.807608    6.706013   20.967998    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796154    8.814477   20.031126    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990681    8.945934   19.007540    ( 0.0000,  0.0000,  0.0000)
  61 H      0.655071    7.909379   20.424579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.995232    8.574289   18.966712    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697080    5.714533   20.477658    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609398    7.299458   20.533621    ( 0.0000,  0.0000,  0.0000)
  65 O      7.408480    2.138187   19.966700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.829443    4.264031   19.750696    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100780    8.782390   19.929588    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868770    2.219658   21.048942    ( 0.0000,  0.0000,  0.0000)
  69 O      0.109762    6.801985   21.060190    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815534    8.810721   19.972077    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099481    4.457054   19.982364    ( 0.0000,  0.0000,  0.0000)
  72 O      5.162201    6.523103   20.831876    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:08:20  -4.02   +inf  -265.808435    3             
iter:   2  00:09:23  -4.57  -3.20  -265.803287    3             
iter:   3  00:10:26  -5.31  -3.31  -265.798248    3             
iter:   4  00:11:29  -5.58  -3.69  -265.797612    3             
iter:   5  00:12:32  -5.50  -3.90  -265.797736    2             
iter:   6  00:13:36  -6.28  -3.95  -265.797470    2             
iter:   7  00:14:39  -6.07  -4.15  -265.797368    2             
iter:   8  00:15:42  -6.80  -4.38  -265.797349    2             
iter:   9  00:16:46  -6.67  -4.42  -265.797317    2             
iter:  10  00:17:49  -7.69  -4.65  -265.797312    2             

Converged after 10 iterations.

Dipole moment: (25.213082, 19.070119, -0.756210) |e|*Ang

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

Kinetic:       -618.059686
Potential:     +463.849236
External:        +0.000000
XC:            -122.272866
Entropy (-ST):   -0.555142
Local:          +10.963575
--------------------------
Free energy:   -266.074883
Extrapolated:  -265.797312

Fermi level: -2.94523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.21833    0.23471
  0   295     -3.11522    0.21138
  0   296     -3.09994    0.20612
  0   297     -2.96604    0.13796

  1   294     -3.28926    0.24223
  1   295     -3.22692    0.23590
  1   296     -3.17665    0.22751
  1   297     -3.05533    0.18761



Forces in eV/Ang:
  0 Cu    0.00241    0.00029    0.03582
  1 Cu    0.00571   -0.00194    0.04749
  2 Cu   -0.01546   -0.00158    0.04528
  3 Cu   -0.00364    0.00032    0.05087
  4 Cu    0.00782    0.00172   -0.00160
  5 Cu    0.00764   -0.00812   -0.00904
  6 Cu   -0.01368    0.02144    0.01742
  7 Cu   -0.00457   -0.00843   -0.00011
  8 Cu   -0.00517   -0.00055    0.00085
  9 Cu   -0.00815   -0.00738   -0.03406
 10 Cu    0.00134    0.00022    0.00532
 11 Cu    0.01823   -0.01355   -0.03971
 12 Cu   -0.00056   -0.00404    0.00240
 13 Cu    0.00390   -0.00298    0.01167
 14 Cu    0.00052   -0.03791    0.14615
 15 Cu   -0.00209    0.00269    0.00506
 16 Cu   -0.00733    0.00053    0.04994
 17 Cu    0.00172    0.01965    0.02924
 18 Cu    0.00009   -0.00150    0.05074
 19 Cu    0.00373    0.00670    0.04923
 20 Cu   -0.00492   -0.01316   -0.01602
 21 Cu   -0.00473    0.00161    0.01592
 22 Cu   -0.00147    0.00416    0.01011
 23 Cu    0.00348    0.00716   -0.03207
 24 Cu    0.00299    0.00607   -0.00606
 25 Cu    0.00057   -0.00025    0.00436
 26 Cu    0.00008    0.00230    0.00021
 27 Cu   -0.00130    0.00712    0.00196
 28 Cu    0.00080    0.00592   -0.00177
 29 Cu   -0.00282    0.00536   -0.00995
 30 Cu    0.01435   -0.00009    0.04925
 31 Cu   -0.00060   -0.01470    0.02762
 32 Cu    0.00165    0.00860    0.00552
 33 Cu    0.00720    0.01545   -0.00629
 34 Cu    0.00170   -0.00640    0.00229
 35 Cu   -0.00476   -0.00319   -0.00467
 36 Cu    0.00259    0.00251   -0.02012
 37 Cu   -0.00032    0.00177    0.00521
 38 Cu    0.00811    0.00146    0.05347
 39 Cu   -0.00443    0.00540    0.05071
 40 Cu    0.00173   -0.01086   -0.01700
 41 Cu    0.00796   -0.02650   -0.00841
 42 Cu    0.00932    0.00443    0.00973
 43 Cu   -0.00509    0.00329   -0.01281
 44 Cu   -0.00379    0.01285   -0.00692
 45 Cu   -0.00273    0.00011    0.00142
 46 Cu   -0.00020   -0.00221   -0.03088
 47 Cu   -0.00103    0.00560   -0.00011
 48 H     0.02073    0.01685    0.00608
 49 H     0.01080   -0.00505   -0.00671
 50 H    -0.01161    0.00115    0.01472
 51 H     0.07043    0.03793   -0.20123
 52 H     0.13155   -0.14815    0.08043
 53 H     0.02239   -0.01450    0.00532
 54 H    -0.00869    0.00796    0.00821
 55 H     0.00844    0.07329   -0.00993
 56 H    -0.09955   -0.03294    0.00375
 57 H    -0.00837   -0.00604    0.01435
 58 H     0.00637   -0.00287    0.00508
 59 H    -0.01115   -0.05513    0.01223
 60 H     0.00730   -0.04256    0.02235
 61 H    -0.00331    0.00086    0.00823
 62 H    -0.01208   -0.01444    0.01012
 63 H     0.01547    0.00995   -0.02965
 64 H     0.04166    0.00137    0.00928
 65 O     0.04239   -0.03226    0.05283
 66 O     0.02020    0.03227   -0.17020
 67 O     0.01167   -0.01614   -0.00465
 68 O    -0.00951    0.04030   -0.04680
 69 O    -0.02862   -0.00152    0.01600
 70 O     0.01450   -0.02205    0.02381
 71 O     0.04069    0.00298   -0.01096
 72 O    -0.03387    0.02468    0.01603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173060    1.485245   14.193634    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457880    3.709735   14.210922    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734834    1.484275   14.196868    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008509    3.713506   14.218479    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308587    4.443951   16.308151    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020830    2.218523   16.306093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725398    4.441808   16.438701    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452913    2.219168   16.307654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733719    5.917611   14.222912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020403    8.146229   14.198219    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300377    5.927191   14.204486    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588470    8.157454   14.189643    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593872    6.673179   16.289535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306839    8.899457   16.288561    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022240    6.670309   16.311157    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298166    1.484657   14.195049    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590704    3.710214   14.202261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165871    4.444911   16.303495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591587    2.216505   16.277599    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170608    5.927500   14.202445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452782    8.142908   14.194447    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735515    8.895151   16.271626    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447345    6.670677   16.320728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166295    8.896997   16.269675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.244558    1.264926   20.036447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.076329    2.122922   19.035119    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843135    2.136609   20.831516    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861170    4.253382   20.035973    ( 0.0000,  0.0000,  0.0000)
  52 H      3.680473    4.317077   18.108810    ( 0.0000,  0.0000,  0.0000)
  53 H      0.584600    3.583190   20.076554    ( 0.0000,  0.0000,  0.0000)
  54 H      1.025234    4.651595   19.014146    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477633    1.339885   20.759675    ( 0.0000,  0.0000,  0.0000)
  56 H      4.270005    3.411288   20.187920    ( 0.0000,  0.0000,  0.0000)
  57 H      0.479059    5.926209   20.746182    ( 0.0000,  0.0000,  0.0000)
  58 H      6.806983    6.705822   20.968013    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796145    8.811050   20.031411    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990750    8.943417   19.008493    ( 0.0000,  0.0000,  0.0000)
  61 H      0.654635    7.908811   20.425067    ( 0.0000,  0.0000,  0.0000)
  62 H      0.994460    8.572965   18.967025    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697749    5.715162   20.477036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611002    7.300187   20.533865    ( 0.0000,  0.0000,  0.0000)
  65 O      7.408035    2.136679   19.968864    ( 0.0000,  0.0000,  0.0000)
  66 O      3.831273    4.260552   19.744752    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101044    8.780866   19.929734    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867915    2.223216   21.041472    ( 0.0000,  0.0000,  0.0000)
  69 O      0.109120    6.801911   21.061427    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815644    8.809754   19.973224    ( 0.0000,  0.0000,  0.0000)
  71 O      1.099886    4.457132   19.982816    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161946    6.523426   20.833633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:20:30  -3.98   +inf  -265.812968    3             
iter:   2  00:21:34  -4.53  -3.17  -265.807615    3             
iter:   3  00:22:37  -5.30  -3.29  -265.801997    3             
iter:   4  00:23:40  -5.51  -3.67  -265.801344    3             
iter:   5  00:24:43  -5.50  -3.86  -265.801308    2             
iter:   6  00:25:47  -6.26  -3.97  -265.801087    2             
iter:   7  00:26:50  -6.01  -4.14  -265.801032    2             
iter:   8  00:27:53  -6.85  -4.35  -265.801019    2             
iter:   9  00:28:56  -6.65  -4.41  -265.800972    2             
iter:  10  00:30:00  -7.58  -4.62  -265.800966    2             

Converged after 10 iterations.

Dipole moment: (25.262995, 19.275076, -0.737844) |e|*Ang

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

Kinetic:       -618.327566
Potential:     +464.058740
External:        +0.000000
XC:            -122.219068
Entropy (-ST):   -0.555137
Local:          +10.964497
--------------------------
Free energy:   -266.078535
Extrapolated:  -265.800966

Fermi level: -2.93032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.20354    0.23472
  0   295     -3.10115    0.21165
  0   296     -3.08539    0.20625
  0   297     -2.95195    0.13846

  1   294     -3.27362    0.24218
  1   295     -3.21221    0.23592
  1   296     -3.16209    0.22758
  1   297     -3.04035    0.18758



Forces in eV/Ang:
  0 Cu    0.00247    0.00028    0.03601
  1 Cu    0.00551   -0.00164    0.04764
  2 Cu   -0.01520   -0.00165    0.04532
  3 Cu   -0.00343    0.00071    0.05102
  4 Cu    0.00752    0.00020   -0.00656
  5 Cu    0.00761   -0.00742   -0.01041
  6 Cu   -0.01116    0.01955    0.01197
  7 Cu   -0.00450   -0.00804   -0.00121
  8 Cu   -0.00536   -0.00108    0.00249
  9 Cu    0.00108   -0.00233   -0.02396
 10 Cu    0.00086    0.00279    0.00786
 11 Cu    0.00719   -0.00786   -0.02211
 12 Cu   -0.00642   -0.00362   -0.00321
 13 Cu    0.00222    0.00192    0.00531
 14 Cu   -0.00550   -0.02917    0.20388
 15 Cu   -0.00071    0.00523    0.00192
 16 Cu   -0.00743    0.00053    0.05007
 17 Cu    0.00173    0.01923    0.02965
 18 Cu    0.00006   -0.00138    0.05076
 19 Cu    0.00344    0.00640    0.04939
 20 Cu   -0.00459   -0.01367   -0.01654
 21 Cu   -0.00334    0.00280    0.01140
 22 Cu   -0.00217    0.00391    0.00810
 23 Cu    0.00348   -0.00307   -0.02356
 24 Cu    0.00273    0.00646   -0.00397
 25 Cu   -0.00160   -0.00067    0.00477
 26 Cu   -0.00044    0.00200    0.00148
 27 Cu    0.00059    0.00746    0.00147
 28 Cu    0.00299    0.00363    0.00041
 29 Cu   -0.00685   -0.00263   -0.01172
 30 Cu    0.01403   -0.00017    0.04945
 31 Cu   -0.00063   -0.01423    0.02800
 32 Cu    0.00153    0.00868    0.00480
 33 Cu    0.00508    0.01430   -0.01083
 34 Cu    0.00308   -0.00690    0.00235
 35 Cu   -0.00213   -0.00345   -0.00327
 36 Cu    0.00722    0.00069   -0.01987
 37 Cu    0.00106    0.00139    0.00573
 38 Cu    0.00825    0.00144    0.05367
 39 Cu   -0.00416    0.00504    0.05079
 40 Cu    0.00133   -0.01059   -0.01903
 41 Cu    0.00801   -0.02462   -0.01223
 42 Cu    0.00861    0.00496    0.00520
 43 Cu   -0.00246    0.00246   -0.00899
 44 Cu   -0.00324    0.01189   -0.00364
 45 Cu   -0.00413   -0.00036    0.00099
 46 Cu    0.00350   -0.00474   -0.03028
 47 Cu   -0.00124    0.00366    0.00027
 48 H     0.01722    0.01124    0.01018
 49 H     0.01789   -0.00378    0.02482
 50 H    -0.02976    0.01382   -0.00022
 51 H     0.06454    0.00328   -0.16678
 52 H     0.15103   -0.15786    0.06636
 53 H     0.02905   -0.00794    0.00433
 54 H    -0.01921    0.00998   -0.00697
 55 H    -0.00029    0.08510   -0.02781
 56 H    -0.13778   -0.01344   -0.05125
 57 H    -0.00885   -0.00141    0.01655
 58 H     0.00869   -0.00246    0.00748
 59 H    -0.01131   -0.05141    0.01410
 60 H     0.01030   -0.03945    0.01848
 61 H    -0.00288    0.00008    0.00834
 62 H    -0.01185   -0.01560    0.00330
 63 H     0.02310    0.02185   -0.03024
 64 H     0.02971    0.01088    0.00429
 65 O     0.04346   -0.02178    0.01368
 66 O     0.04590    0.05119   -0.17041
 67 O     0.01524   -0.01325   -0.00072
 68 O     0.00452    0.03561    0.02149
 69 O    -0.02953   -0.01126    0.00835
 70 O     0.01270   -0.02314    0.02779
 71 O     0.04556   -0.00376   -0.00516
 72 O    -0.03223   -0.00876    0.01020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172733    1.485181   14.193481    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456542    3.708784   14.207976    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734970    1.484021   14.196871    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010552    3.712228   14.214709    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309627    4.443653   16.308665    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021462    2.217565   16.307263    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726510    4.439321   16.432931    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452706    2.218800   16.308068    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733952    5.919002   14.220214    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020622    8.146625   14.197669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300669    5.927229   14.204599    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588525    8.157578   14.189513    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593733    6.673519   16.289748    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306773    8.899945   16.288370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022670    6.671384   16.310626    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298258    1.484292   14.195045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590436    3.710060   14.201877    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166182    4.445123   16.302826    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591541    2.216545   16.278033    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170094    5.927741   14.201456    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452523    8.143615   14.193856    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735568    8.895133   16.271919    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447314    6.670475   16.319356    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166288    8.897314   16.269744    ( 0.0000,  0.0000,  0.0000)
  48 H      0.247216    1.265193   20.036629    ( 0.0000,  0.0000,  0.0000)
  49 H      7.077497    2.122475   19.036214    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844524    2.135676   20.835053    ( 0.0000,  0.0000,  0.0000)
  51 H      2.862155    4.260626   20.022058    ( 0.0000,  0.0000,  0.0000)
  52 H      3.678276    4.314770   18.114242    ( 0.0000,  0.0000,  0.0000)
  53 H      0.585993    3.582442   20.076924    ( 0.0000,  0.0000,  0.0000)
  54 H      1.025308    4.652290   19.014858    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477911    1.340618   20.761448    ( 0.0000,  0.0000,  0.0000)
  56 H      4.269900    3.408729   20.193818    ( 0.0000,  0.0000,  0.0000)
  57 H      0.478328    5.926128   20.747307    ( 0.0000,  0.0000,  0.0000)
  58 H      6.806395    6.705584   20.968114    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795993    8.806937   20.031862    ( 0.0000,  0.0000,  0.0000)
  60 H      3.990948    8.940422   19.009683    ( 0.0000,  0.0000,  0.0000)
  61 H      0.654091    7.908090   20.425690    ( 0.0000,  0.0000,  0.0000)
  62 H      0.993521    8.571322   18.967362    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698673    5.715911   20.476104    ( 0.0000,  0.0000,  0.0000)
  64 H      4.612951    7.300964   20.534189    ( 0.0000,  0.0000,  0.0000)
  65 O      7.408205    2.134888   19.971200    ( 0.0000,  0.0000,  0.0000)
  66 O      3.833792    4.257684   19.737155    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101480    8.779057   19.929846    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867286    2.226838   21.034998    ( 0.0000,  0.0000,  0.0000)
  69 O      0.108082    6.801711   21.062747    ( 0.0000,  0.0000,  0.0000)
  70 O      3.815894    8.808376   19.974686    ( 0.0000,  0.0000,  0.0000)
  71 O      1.100784    4.457209   19.983217    ( 0.0000,  0.0000,  0.0000)
  72 O      5.161338    6.523566   20.835473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:31:40  -3.98   +inf  -265.816495    3             
iter:   2  00:32:44  -4.49  -3.15  -265.811269    3             
iter:   3  00:33:47  -5.30  -3.26  -265.804871    3             
iter:   4  00:34:51  -5.44  -3.65  -265.804221    3             
iter:   5  00:35:54  -5.54  -3.85  -265.804053    3             
iter:   6  00:36:57  -6.29  -3.99  -265.803888    2             
iter:   7  00:38:00  -5.96  -4.13  -265.803875    2             
iter:   8  00:39:04  -7.02  -4.33  -265.803855    2             
iter:   9  00:40:07  -6.64  -4.43  -265.803803    2             
iter:  10  00:41:10  -7.49  -4.61  -265.803796    2             

Converged after 10 iterations.

Dipole moment: (25.343023, 19.537815, -0.719762) |e|*Ang

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

Kinetic:       -618.517363
Potential:     +464.206072
External:        +0.000000
XC:            -122.181464
Entropy (-ST):   -0.555109
Local:          +10.966514
--------------------------
Free energy:   -266.081351
Extrapolated:  -265.803796

Fermi level: -2.91565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.18903    0.23475
  0   295     -3.08730    0.21192
  0   296     -3.07120    0.20643
  0   297     -2.93810    0.13898

  1   294     -3.25820    0.24212
  1   295     -3.19778    0.23595
  1   296     -3.14784    0.22767
  1   297     -3.02560    0.18754



Forces in eV/Ang:
  0 Cu    0.00255    0.00030    0.03631
  1 Cu    0.00532   -0.00147    0.04777
  2 Cu   -0.01500   -0.00168    0.04533
  3 Cu   -0.00326    0.00102    0.05115
  4 Cu    0.00724   -0.00179   -0.01204
  5 Cu    0.00754   -0.00673   -0.01172
  6 Cu   -0.00826    0.01722    0.00593
  7 Cu   -0.00450   -0.00770   -0.00246
  8 Cu   -0.00493   -0.00141    0.00380
  9 Cu    0.01115    0.00343   -0.01050
 10 Cu    0.00018    0.00526    0.00966
 11 Cu   -0.00513   -0.00122   -0.00151
 12 Cu   -0.01281   -0.00296   -0.00794
 13 Cu    0.00024    0.00768   -0.00058
 14 Cu   -0.01070   -0.01801    0.23816
 15 Cu    0.00082    0.00841   -0.00090
 16 Cu   -0.00749    0.00052    0.05009
 17 Cu    0.00172    0.01895    0.03009
 18 Cu    0.00003   -0.00130    0.05070
 19 Cu    0.00322    0.00622    0.04956
 20 Cu   -0.00410   -0.01401   -0.01711
 21 Cu   -0.00169    0.00412    0.00635
 22 Cu   -0.00293    0.00380    0.00591
 23 Cu    0.00312   -0.01421   -0.01157
 24 Cu    0.00197    0.00624   -0.00192
 25 Cu   -0.00363   -0.00107    0.00493
 26 Cu   -0.00076    0.00125    0.00228
 27 Cu    0.00254    0.00651    0.00141
 28 Cu    0.00484    0.00102    0.00306
 29 Cu   -0.01116   -0.01166   -0.01296
 30 Cu    0.01375   -0.00023    0.04961
 31 Cu   -0.00062   -0.01393    0.02842
 32 Cu    0.00152    0.00856    0.00381
 33 Cu    0.00271    0.01271   -0.01596
 34 Cu    0.00419   -0.00687    0.00215
 35 Cu    0.00063   -0.00351   -0.00169
 36 Cu    0.01139   -0.00109   -0.01882
 37 Cu    0.00251    0.00167    0.00635
 38 Cu    0.00836    0.00140    0.05379
 39 Cu   -0.00393    0.00479    0.05089
 40 Cu    0.00083   -0.01000   -0.02114
 41 Cu    0.00800   -0.02218   -0.01631
 42 Cu    0.00768    0.00567    0.00003
 43 Cu    0.00051    0.00156   -0.00479
 44 Cu   -0.00235    0.01024   -0.00072
 45 Cu   -0.00521   -0.00094    0.00111
 46 Cu    0.00738   -0.00772   -0.02906
 47 Cu   -0.00127    0.00161    0.00108
 48 H     0.02048   -0.00508    0.01491
 49 H     0.02510   -0.00322    0.05479
 50 H    -0.03853    0.02947   -0.01663
 51 H     0.05051   -0.02153   -0.13234
 52 H     0.17187   -0.16901    0.06646
 53 H     0.03873    0.00273    0.00308
 54 H    -0.02924    0.01151   -0.01825
 55 H    -0.01499    0.08579   -0.04553
 56 H    -0.16004    0.01184   -0.11544
 57 H    -0.00911    0.00189    0.01820
 58 H    -0.00262   -0.00392    0.00882
 59 H    -0.00304   -0.04717    0.01544
 60 H     0.01268   -0.03703    0.01733
 61 H    -0.00124    0.00093    0.00716
 62 H    -0.01123   -0.01696   -0.00407
 63 H     0.02325    0.02496   -0.03615
 64 H     0.01130    0.02482   -0.00356
 65 O     0.03656    0.00288   -0.02127
 66 O     0.06246    0.05169   -0.15656
 67 O     0.01775   -0.01504    0.00470
 68 O     0.01018    0.03864    0.08438
 69 O    -0.01608   -0.01694    0.00195
 70 O     0.00336   -0.02057    0.02720
 71 O     0.04568   -0.01350   -0.00477
 72 O    -0.01548   -0.03435    0.01320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172325    1.485066   14.193377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455360    3.707852   14.204790    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735111    1.483843   14.197012    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012527    3.710936   14.210927    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310648    4.443292   16.308959    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022177    2.216640   16.308305    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727519    4.436642   16.429995    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452542    2.218469   16.308376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734253    5.920222   14.217241    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020875    8.147128   14.197096    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300909    5.927253   14.204771    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588573    8.157710   14.189417    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593677    6.673934   16.289971    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306814    8.900421   16.288221    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023018    6.672287   16.309860    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298451    1.483808   14.195035    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590263    3.709862   14.201494    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166851    4.445277   16.302033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591573    2.216582   16.278549    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169611    5.927991   14.200445    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452238    8.144423   14.193312    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735560    8.895076   16.272229    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447496    6.670076   16.317707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166290    8.897590   16.269828    ( 0.0000,  0.0000,  0.0000)
  48 H      0.250219    1.265309   20.037012    ( 0.0000,  0.0000,  0.0000)
  49 H      7.078927    2.121927   19.038212    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845428    2.134960   20.838722    ( 0.0000,  0.0000,  0.0000)
  51 H      2.864109    4.267441   20.006687    ( 0.0000,  0.0000,  0.0000)
  52 H      3.676042    4.311921   18.118566    ( 0.0000,  0.0000,  0.0000)
  53 H      0.587965    3.581757   20.077369    ( 0.0000,  0.0000,  0.0000)
  54 H      1.024915    4.653185   19.015338    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478107    1.342424   20.762913    ( 0.0000,  0.0000,  0.0000)
  56 H      4.267365    3.406522   20.198581    ( 0.0000,  0.0000,  0.0000)
  57 H      0.477439    5.926064   20.748742    ( 0.0000,  0.0000,  0.0000)
  58 H      6.805681    6.705268   20.968342    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795784    8.802045   20.032534    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991334    8.936882   19.011143    ( 0.0000,  0.0000,  0.0000)
  61 H      0.653432    7.907185   20.426464    ( 0.0000,  0.0000,  0.0000)
  62 H      0.992387    8.569262   18.967626    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699901    5.716837   20.474717    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615052    7.301988   20.534501    ( 0.0000,  0.0000,  0.0000)
  65 O      7.409025    2.133109   19.973243    ( 0.0000,  0.0000,  0.0000)
  66 O      3.837394    4.255581   19.727841    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102157    8.776869   19.929990    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867019    2.230554   21.030697    ( 0.0000,  0.0000,  0.0000)
  69 O      0.106755    6.801283   21.064071    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816177    8.806532   19.976518    ( 0.0000,  0.0000,  0.0000)
  71 O      1.102264    4.457148   19.983569    ( 0.0000,  0.0000,  0.0000)
  72 O      5.160549    6.523114   20.837453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:44:55  -3.99   +inf  -265.819875    3             
iter:   2  00:45:58  -4.46  -3.14  -265.814935    3             
iter:   3  00:47:01  -5.32  -3.25  -265.808093    2             
iter:   4  00:48:04  -5.34  -3.63  -265.807427    3             
iter:   5  00:49:07  -5.59  -3.85  -265.807207    3             
iter:   6  00:50:11  -6.37  -4.01  -265.807080    2             
iter:   7  00:51:14  -5.92  -4.11  -265.807089    2             
iter:   8  00:52:17  -7.17  -4.31  -265.807061    2             
iter:   9  00:53:20  -6.60  -4.44  -265.807010    2             
iter:  10  00:54:24  -7.41  -4.62  -265.807002    2             

Converged after 10 iterations.

Dipole moment: (25.445025, 19.870755, -0.703448) |e|*Ang

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

Kinetic:       -618.610474
Potential:     +464.273088
External:        +0.000000
XC:            -122.161236
Entropy (-ST):   -0.555060
Local:          +10.969150
--------------------------
Free energy:   -266.084532
Extrapolated:  -265.807002

Fermi level: -2.90239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17595    0.23477
  0   295     -3.07480    0.21217
  0   296     -3.05857    0.20665
  0   297     -2.92563    0.13946

  1   294     -3.24426    0.24207
  1   295     -3.18480    0.23599
  1   296     -3.13509    0.22777
  1   297     -3.01227    0.18751



Forces in eV/Ang:
  0 Cu    0.00266    0.00048    0.03649
  1 Cu    0.00517   -0.00160    0.04760
  2 Cu   -0.01490   -0.00156    0.04527
  3 Cu   -0.00315    0.00104    0.05103
  4 Cu    0.00706   -0.00434   -0.01784
  5 Cu    0.00750   -0.00609   -0.01313
  6 Cu   -0.00519    0.01447   -0.00047
  7 Cu   -0.00465   -0.00742   -0.00404
  8 Cu   -0.00334   -0.00126    0.00461
  9 Cu    0.02149    0.00973    0.00639
 10 Cu   -0.00063    0.00750    0.01048
 11 Cu   -0.01794    0.00615    0.02142
 12 Cu   -0.01923   -0.00173   -0.01221
 13 Cu   -0.00230    0.01425   -0.00654
 14 Cu   -0.01449   -0.00491    0.24387
 15 Cu    0.00263    0.01221   -0.00403
 16 Cu   -0.00744    0.00046    0.04969
 17 Cu    0.00170    0.01888    0.03036
 18 Cu   -0.00001   -0.00131    0.05026
 19 Cu    0.00309    0.00628    0.04949
 20 Cu   -0.00350   -0.01411   -0.01792
 21 Cu    0.00020    0.00554    0.00103
 22 Cu   -0.00374    0.00396    0.00357
 23 Cu    0.00234   -0.02531    0.00417
 24 Cu    0.00042    0.00491    0.00022
 25 Cu   -0.00549   -0.00154    0.00499
 26 Cu   -0.00081   -0.00023    0.00237
 27 Cu    0.00449    0.00353    0.00103
 28 Cu    0.00572   -0.00200    0.00514
 29 Cu   -0.01563   -0.02135   -0.01410
 30 Cu    0.01354   -0.00018    0.04964
 31 Cu   -0.00059   -0.01390    0.02857
 32 Cu    0.00163    0.00813    0.00222
 33 Cu    0.00024    0.01058   -0.02163
 34 Cu    0.00455   -0.00581    0.00178
 35 Cu    0.00325   -0.00309    0.00039
 36 Cu    0.01444   -0.00239   -0.01774
 37 Cu    0.00402    0.00307    0.00588
 38 Cu    0.00839    0.00126    0.05349
 39 Cu   -0.00379    0.00476    0.05073
 40 Cu    0.00025   -0.00903   -0.02341
 41 Cu    0.00794   -0.01918   -0.02053
 42 Cu    0.00658    0.00663   -0.00561
 43 Cu    0.00379    0.00054   -0.00014
 44 Cu   -0.00085    0.00752    0.00175
 45 Cu   -0.00586   -0.00190    0.00096
 46 Cu    0.01122   -0.01106   -0.02778
 47 Cu   -0.00054   -0.00063    0.00162
 48 H     0.02256   -0.01940    0.01811
 49 H     0.01976   -0.00405    0.04608
 50 H    -0.03421    0.04696   -0.03295
 51 H     0.04155   -0.03338   -0.10433
 52 H     0.19360   -0.18078    0.07827
 53 H     0.04612    0.00903    0.00230
 54 H    -0.03772    0.01056   -0.01575
 55 H    -0.02876    0.08546   -0.05611
 56 H    -0.15414    0.03293   -0.17886
 57 H    -0.00647   -0.00322    0.01696
 58 H    -0.02013   -0.00766    0.00952
 59 H     0.00747   -0.04246    0.01650
 60 H     0.01365   -0.03604    0.02113
 61 H     0.00136    0.00198    0.00543
 62 H    -0.00955   -0.01690   -0.00458
 63 H     0.01269    0.01000   -0.05038
 64 H     0.00247    0.02216   -0.00520
 65 O     0.04282    0.02474   -0.01121
 66 O     0.04250    0.04483   -0.12980
 67 O     0.01679   -0.01996    0.00372
 68 O    -0.00276    0.03512    0.12590
 69 O    -0.00046   -0.01146   -0.00074
 70 O    -0.00376   -0.01406    0.02033
 71 O     0.04732   -0.01438   -0.01957
 72 O     0.00208   -0.01977    0.01831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171849    1.484887   14.193345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454554    3.707049   14.201599    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735247    1.483793   14.197331    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014200    3.709756   14.207531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311550    4.442869   16.308899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022958    2.215865   16.309065    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728337    4.433988   16.430415    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452473    2.218239   16.308489    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734629    5.921044   14.214202    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021145    8.147737   14.196532    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301059    5.927249   14.205016    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588614    8.157820   14.189365    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593765    6.674384   16.290196    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307008    8.900820   16.288157    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023202    6.672810   16.308783    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298780    1.483192   14.195006    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590262    3.709614   14.201148    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168018    4.445331   16.301112    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591735    2.216634   16.279152    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169228    5.928232   14.199492    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451948    8.145303   14.192872    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735474    8.894950   16.272556    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448009    6.669387   16.315748    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166321    8.897770   16.269938    ( 0.0000,  0.0000,  0.0000)
  48 H      0.253671    1.264990   20.037691    ( 0.0000,  0.0000,  0.0000)
  49 H      7.080568    2.121234   19.041147    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845836    2.134780   20.842335    ( 0.0000,  0.0000,  0.0000)
  51 H      2.867069    4.273529   19.990179    ( 0.0000,  0.0000,  0.0000)
  52 H      3.673911    4.308369   18.121514    ( 0.0000,  0.0000,  0.0000)
  53 H      0.590747    3.581261   20.077896    ( 0.0000,  0.0000,  0.0000)
  54 H      1.023826    4.654304   19.015592    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477981    1.345477   20.763900    ( 0.0000,  0.0000,  0.0000)
  56 H      4.262013    3.405122   20.200929    ( 0.0000,  0.0000,  0.0000)
  57 H      0.476401    5.925935   20.750529    ( 0.0000,  0.0000,  0.0000)
  58 H      6.804503    6.704798   20.968737    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795687    8.796284   20.033486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.991959    8.932706   19.012993    ( 0.0000,  0.0000,  0.0000)
  61 H      0.652671    7.906052   20.427399    ( 0.0000,  0.0000,  0.0000)
  62 H      0.991043    8.566682   18.967791    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701306    5.717698   20.472550    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617189    7.303245   20.534776    ( 0.0000,  0.0000,  0.0000)
  65 O      7.410745    2.131720   19.975106    ( 0.0000,  0.0000,  0.0000)
  66 O      3.841953    4.254309   19.717059    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103104    8.774126   19.930155    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866982    2.234275   21.029824    ( 0.0000,  0.0000,  0.0000)
  69 O      0.105343    6.800681   21.065346    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816374    8.804226   19.978671    ( 0.0000,  0.0000,  0.0000)
  71 O      1.104453    4.456916   19.983616    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159858    6.522195   20.839676    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:38  -4.00   +inf  -265.822652    3             
iter:   2  00:59:41  -4.53  -3.17  -265.818572    3             
iter:   3  01:00:44  -5.42  -3.28  -265.812759    2             
iter:   4  01:01:48  -5.23  -3.62  -265.812076    3             
iter:   5  01:02:51  -5.70  -3.84  -265.811824    2             
iter:   6  01:03:54  -6.50  -4.04  -265.811734    2             
iter:   7  01:04:57  -5.88  -4.12  -265.811759    3             
iter:   8  01:06:01  -7.23  -4.30  -265.811714    2             
iter:   9  01:07:04  -6.61  -4.44  -265.811666    2             
iter:  10  01:08:07  -7.33  -4.60  -265.811659    2             
iter:  11  01:09:10  -7.42  -4.62  -265.811653    2             

Converged after 11 iterations.

Dipole moment: (25.559073, 20.286998, -0.691037) |e|*Ang

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

Kinetic:       -618.599313
Potential:     +464.250101
External:        +0.000000
XC:            -122.153974
Entropy (-ST):   -0.555001
Local:          +10.969033
--------------------------
Free energy:   -266.089154
Extrapolated:  -265.811653

Fermi level: -2.89218

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16610    0.23483
  0   295     -3.06522    0.21236
  0   296     -3.04908    0.20691
  0   297     -2.91610    0.13988

  1   294     -3.23348    0.24203
  1   295     -3.17494    0.23604
  1   296     -3.12547    0.22789
  1   297     -3.00203    0.18749



Forces in eV/Ang:
  0 Cu    0.00282    0.00082    0.03533
  1 Cu    0.00542   -0.00182    0.04621
  2 Cu   -0.01516   -0.00126    0.04372
  3 Cu   -0.00345    0.00093    0.04966
  4 Cu    0.00740   -0.00663   -0.02186
  5 Cu    0.00723   -0.00480   -0.01307
  6 Cu   -0.00260    0.01189   -0.00449
  7 Cu   -0.00455   -0.00627   -0.00430
  8 Cu   -0.00123   -0.00053    0.00720
  9 Cu    0.02885    0.01426    0.02363
 10 Cu   -0.00112    0.00794    0.01154
 11 Cu   -0.02753    0.01155    0.04206
 12 Cu   -0.02089   -0.00070   -0.01639
 13 Cu   -0.00348    0.01602   -0.01141
 14 Cu   -0.01674    0.00558    0.22671
 15 Cu    0.00318    0.01202   -0.00633
 16 Cu   -0.00704    0.00025    0.04764
 17 Cu    0.00162    0.01888    0.02874
 18 Cu    0.00003   -0.00161    0.04874
 19 Cu    0.00341    0.00652    0.04784
 20 Cu   -0.00308   -0.01387   -0.01768
 21 Cu    0.00210    0.00573   -0.00266
 22 Cu   -0.00466    0.00313    0.00287
 23 Cu    0.00110   -0.03275    0.02030
 24 Cu   -0.00151    0.00336    0.00527
 25 Cu   -0.00551   -0.00154    0.00558
 26 Cu   -0.00086   -0.00164    0.00549
 27 Cu    0.00597    0.00125    0.00031
 28 Cu    0.00576   -0.00484    0.00763
 29 Cu   -0.01632   -0.02484   -0.01531
 30 Cu    0.01364    0.00001    0.04815
 31 Cu   -0.00057   -0.01397    0.02722
 32 Cu    0.00177    0.00798    0.00134
 33 Cu   -0.00201    0.00835   -0.02556
 34 Cu    0.00438   -0.00355    0.00398
 35 Cu    0.00508   -0.00320    0.00348
 36 Cu    0.01181   -0.00392   -0.01794
 37 Cu    0.00510    0.00283    0.00564
 38 Cu    0.00797    0.00095    0.05150
 39 Cu   -0.00404    0.00494    0.04910
 40 Cu   -0.00008   -0.00765   -0.02452
 41 Cu    0.00782   -0.01631   -0.02294
 42 Cu    0.00563    0.00691   -0.01000
 43 Cu    0.00582   -0.00025    0.00540
 44 Cu    0.00119    0.00456    0.00593
 45 Cu   -0.00518   -0.00201   -0.00016
 46 Cu    0.01140   -0.00888   -0.02676
 47 Cu   -0.00002   -0.00254    0.00310
 48 H     0.01578   -0.02071    0.01857
 49 H     0.00449   -0.00522    0.00491
 50 H    -0.02931    0.06511   -0.04560
 51 H     0.02868   -0.03278   -0.07903
 52 H     0.21447   -0.19153    0.09844
 53 H     0.04743    0.00635    0.00144
 54 H    -0.04425    0.00806   -0.00755
 55 H    -0.03587    0.08840   -0.05458
 56 H    -0.11266    0.03843   -0.22919
 57 H    -0.00049   -0.01507    0.01247
 58 H    -0.02771   -0.01170    0.01055
 59 H     0.01190   -0.03614    0.01654
 60 H     0.01351   -0.03527    0.02330
 61 H     0.00412    0.00101    0.00340
 62 H    -0.00673   -0.01489    0.00221
 63 H     0.00461   -0.00337   -0.06263
 64 H     0.00698    0.00048    0.00127
 65 O     0.06350    0.02970    0.02629
 66 O    -0.02266    0.04595   -0.12831
 67 O     0.01144   -0.02586   -0.00640
 68 O    -0.02416    0.01871    0.13080
 69 O     0.00020   -0.00075   -0.00090
 70 O     0.00239   -0.01512    0.01036
 71 O     0.05532   -0.00310   -0.04064
 72 O     0.00542    0.01565    0.00983

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171346    1.484643   14.193439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454311    3.706467   14.198720    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735373    1.483892   14.197862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015357    3.708807   14.204960    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312311    4.442389   16.308342    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023805    2.215287   16.309383    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728903    4.431602   16.433955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452537    2.218104   16.308319    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735074    5.921287   14.211382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021399    8.148434   14.196076    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301113    5.927215   14.205351    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588650    8.157874   14.189419    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594057    6.674816   16.290407    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307383    8.901068   16.288229    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023213    6.672838   16.307333    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299265    1.482469   14.194992    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590504    3.709306   14.200905    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169709    4.445235   16.300053    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592077    2.216688   16.279837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169002    5.928443   14.198712    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451699    8.146196   14.192630    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735328    8.894736   16.272875    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448905    6.668425   16.313470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166406    8.897796   16.270103    ( 0.0000,  0.0000,  0.0000)
  48 H      0.257485    1.264153   20.038706    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082134    2.120346   19.044341    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845814    2.135489   20.845757    ( 0.0000,  0.0000,  0.0000)
  51 H      2.870897    4.278830   19.973108    ( 0.0000,  0.0000,  0.0000)
  52 H      3.671914    4.304082   18.122926    ( 0.0000,  0.0000,  0.0000)
  53 H      0.594419    3.580931   20.078503    ( 0.0000,  0.0000,  0.0000)
  54 H      1.021869    4.655618   19.015770    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477390    1.349887   20.764507    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254375    3.404744   20.199755    ( 0.0000,  0.0000,  0.0000)
  57 H      0.475308    5.925513   20.752622    ( 0.0000,  0.0000,  0.0000)
  58 H      6.802654    6.704087   20.969340    ( 0.0000,  0.0000,  0.0000)
  59 H      2.795795    8.789666   20.034746    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992841    8.927848   19.015315    ( 0.0000,  0.0000,  0.0000)
  61 H      0.651832    7.904612   20.428486    ( 0.0000,  0.0000,  0.0000)
  62 H      0.989513    8.563533   18.967979    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702739    5.718206   20.469317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.619450    7.304318   20.535142    ( 0.0000,  0.0000,  0.0000)
  65 O      7.413864    2.130853   19.977478    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846301    4.254011   19.704904    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104237    8.770636   19.930146    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866818    2.237605   21.032968    ( 0.0000,  0.0000,  0.0000)
  69 O      0.103838    6.800098   21.066552    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816589    8.801365   19.980983    ( 0.0000,  0.0000,  0.0000)
  71 O      1.107540    4.456724   19.982946    ( 0.0000,  0.0000,  0.0000)
  72 O      5.159360    6.521418   20.841987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:11:52  -3.94   +inf  -265.834024    3             
iter:   2  01:12:56  -4.33  -3.09  -265.828688    3             
iter:   3  01:13:59  -5.30  -3.19  -265.819381    2             
iter:   4  01:15:02  -5.13  -3.60  -265.818456    3             
iter:   5  01:16:05  -5.80  -3.82  -265.818190    2             
iter:   6  01:17:09  -6.39  -4.02  -265.818110    2             
iter:   7  01:18:12  -5.79  -4.11  -265.818210    3             
iter:   8  01:19:15  -7.12  -4.26  -265.818117    2             
iter:   9  01:20:19  -6.34  -4.40  -265.818035    2             
iter:  10  01:21:22  -7.09  -4.56  -265.818033    2             
iter:  11  01:22:25  -7.29  -4.52  -265.818023    2             
iter:  12  01:23:28  -8.50  -4.81  -265.818023    2             

Converged after 12 iterations.

Dipole moment: (25.691034, 20.798564, -0.683023) |e|*Ang

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

Kinetic:       -618.585571
Potential:     +464.224148
External:        +0.000000
XC:            -122.147582
Entropy (-ST):   -0.554906
Local:          +10.968435
--------------------------
Free energy:   -266.095476
Extrapolated:  -265.818023

Fermi level: -2.88530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15933    0.23484
  0   295     -3.05864    0.21246
  0   296     -3.04309    0.20723
  0   297     -2.90962    0.14013

  1   294     -3.22613    0.24199
  1   295     -3.16829    0.23607
  1   296     -3.11908    0.22799
  1   297     -2.99522    0.18753



Forces in eV/Ang:
  0 Cu    0.00292    0.00052    0.03568
  1 Cu    0.00522   -0.00128    0.04637
  2 Cu   -0.01489   -0.00156    0.04420
  3 Cu   -0.00331    0.00161    0.04984
  4 Cu    0.00795   -0.00852   -0.02704
  5 Cu    0.00733   -0.00394   -0.01322
  6 Cu   -0.00005    0.01037   -0.00836
  7 Cu   -0.00486   -0.00555   -0.00491
  8 Cu    0.00142    0.00081    0.00750
  9 Cu    0.03312    0.01738    0.03868
 10 Cu   -0.00123    0.00756    0.00932
 11 Cu   -0.03357    0.01576    0.05790
 12 Cu   -0.02222    0.00090   -0.02005
 13 Cu   -0.00582    0.01788   -0.01685
 14 Cu   -0.01716    0.01509    0.18194
 15 Cu    0.00437    0.01231   -0.00895
 16 Cu   -0.00700    0.00066    0.04750
 17 Cu    0.00163    0.01796    0.02935
 18 Cu   -0.00000   -0.00127    0.04852
 19 Cu    0.00322    0.00586    0.04788
 20 Cu   -0.00257   -0.01457   -0.01779
 21 Cu    0.00429    0.00618   -0.00789
 22 Cu   -0.00544    0.00306    0.00136
 23 Cu   -0.00021   -0.03743    0.03419
 24 Cu   -0.00305    0.00105    0.00740
 25 Cu   -0.00425   -0.00166    0.00273
 26 Cu   -0.00080   -0.00318    0.00528
 27 Cu    0.00736   -0.00213   -0.00291
 28 Cu    0.00482   -0.00739    0.00617
 29 Cu   -0.01672   -0.02774   -0.01620
 30 Cu    0.01327   -0.00033    0.04881
 31 Cu   -0.00052   -0.01311    0.02778
 32 Cu    0.00202    0.00764    0.00048
 33 Cu   -0.00420    0.00689   -0.03001
 34 Cu    0.00346   -0.00016    0.00456
 35 Cu    0.00584   -0.00289    0.00446
 36 Cu    0.00840   -0.00442   -0.01852
 37 Cu    0.00618    0.00260    0.00181
 38 Cu    0.00801    0.00130    0.05141
 39 Cu   -0.00388    0.00419    0.04902
 40 Cu   -0.00048   -0.00729   -0.02598
 41 Cu    0.00769   -0.01422   -0.02621
 42 Cu    0.00432    0.00764   -0.01642
 43 Cu    0.00673   -0.00119    0.00732
 44 Cu    0.00301    0.00116    0.00642
 45 Cu   -0.00393   -0.00209   -0.00287
 46 Cu    0.01072   -0.00711   -0.02470
 47 Cu    0.00116   -0.00390    0.00166
 48 H     0.00692   -0.01459    0.01947
 49 H     0.00135   -0.00493   -0.00788
 50 H    -0.03798    0.08071   -0.04870
 51 H    -0.01599   -0.02080   -0.05066
 52 H     0.23283   -0.20032    0.12199
 53 H     0.04825    0.00235    0.00014
 54 H    -0.05103    0.00924   -0.01542
 55 H    -0.04109    0.07910   -0.04529
 56 H    -0.05017    0.03789   -0.25912
 57 H     0.00397   -0.02041    0.00961
 58 H    -0.01899   -0.01359    0.01241
 59 H     0.01234   -0.02864    0.01468
 60 H     0.01275   -0.03357    0.01498
 61 H     0.00571   -0.00389    0.00157
 62 H    -0.00437   -0.01484    0.00310
 63 H     0.01527    0.01258   -0.05823
 64 H     0.00761   -0.01210    0.00652
 65 O     0.07036    0.02117    0.03399
 66 O    -0.05135    0.03586   -0.11292
 67 O     0.00632   -0.02273   -0.00926
 68 O    -0.03033    0.00989    0.09412
 69 O    -0.01380   -0.00029   -0.00469
 70 O     0.00995   -0.00529    0.01197
 71 O     0.05704    0.00651   -0.03792
 72 O    -0.00795    0.00759   -0.00972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170879    1.484344   14.193690    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454857    3.706216   14.196542    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735493    1.484155   14.198590    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015763    3.708235   14.203745    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312895    4.441866   16.307071    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024696    2.214988   16.308991    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729164    4.429812   16.439854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452815    2.218078   16.307721    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735582    5.920730   14.209127    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021601    8.149179   14.195799    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301091    5.927137   14.205723    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588689    8.157815   14.189594    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594646    6.675133   16.290518    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307971    8.901059   16.288423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023034    6.672199   16.305401    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299929    1.481690   14.195001    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591077    3.708928   14.200808    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171964    4.444934   16.298813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592681    2.216725   16.280515    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168997    5.928588   14.198185    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451549    8.147019   14.192638    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735158    8.894406   16.273113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450259    6.667192   16.310850    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166600    8.897593   16.270298    ( 0.0000,  0.0000,  0.0000)
  48 H      0.261524    1.262824   20.040145    ( 0.0000,  0.0000,  0.0000)
  49 H      7.083516    2.119216   19.047563    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845103    2.137557   20.849022    ( 0.0000,  0.0000,  0.0000)
  51 H      2.874720    4.283492   19.956299    ( 0.0000,  0.0000,  0.0000)
  52 H      3.670113    4.298935   18.122550    ( 0.0000,  0.0000,  0.0000)
  53 H      0.599128    3.580721   20.079188    ( 0.0000,  0.0000,  0.0000)
  54 H      1.018761    4.657184   19.015698    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476157    1.355605   20.765034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245492    3.405623   20.193810    ( 0.0000,  0.0000,  0.0000)
  57 H      0.474243    5.924628   20.755017    ( 0.0000,  0.0000,  0.0000)
  58 H      6.800175    6.703052   20.970240    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796154    8.782172   20.036325    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994006    8.922219   19.018012    ( 0.0000,  0.0000,  0.0000)
  61 H      0.650915    7.902645   20.429728    ( 0.0000,  0.0000,  0.0000)
  62 H      0.987804    8.559665   18.968216    ( 0.0000,  0.0000,  0.0000)
  63 H      4.704432    5.718619   20.464949    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621873    7.304852   20.535746    ( 0.0000,  0.0000,  0.0000)
  65 O      7.418830    2.130412   19.980632    ( 0.0000,  0.0000,  0.0000)
  66 O      3.849691    4.254668   19.691754    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105464    8.766296   19.929864    ( 0.0000,  0.0000,  0.0000)
  68 O      4.866390    2.240167   21.040204    ( 0.0000,  0.0000,  0.0000)
  69 O      0.101889    6.799562   21.067578    ( 0.0000,  0.0000,  0.0000)
  70 O      3.816993    8.798040   19.983517    ( 0.0000,  0.0000,  0.0000)
  71 O      1.111695    4.456817   19.981512    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158833    6.520614   20.843934    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:26:10  -3.95   +inf  -265.831915    3             
iter:   2  01:27:13  -4.80  -3.26  -265.830023    3             
iter:   3  01:28:16  -5.77  -3.37  -265.827246    2             
iter:   4  01:29:20  -5.10  -3.61  -265.826079    3             
iter:   5  01:30:23  -5.95  -3.78  -265.825908    3             
iter:   6  01:31:26  -6.04  -3.95  -265.825904    3             
iter:   7  01:32:29  -6.19  -4.07  -265.825853    3             
iter:   8  01:33:33  -7.27  -4.24  -265.825799    2             
iter:   9  01:34:36  -6.20  -4.34  -265.825740    3             
iter:  10  01:35:39  -7.52  -4.51  -265.825735    2             

Converged after 10 iterations.

Dipole moment: (25.855677, 21.403802, -0.680079) |e|*Ang

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

Kinetic:       -618.446558
Potential:     +464.087119
External:        +0.000000
XC:            -122.162844
Entropy (-ST):   -0.554809
Local:          +10.973953
--------------------------
Free energy:   -266.103139
Extrapolated:  -265.825735

Fermi level: -2.88269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15680    0.23485
  0   295     -3.05595    0.21244
  0   296     -3.04140    0.20755
  0   297     -2.90715    0.14021

  1   294     -3.22305    0.24195
  1   295     -3.16595    0.23610
  1   296     -3.11677    0.22805
  1   297     -2.99260    0.18752



Forces in eV/Ang:
  0 Cu    0.00301    0.00116    0.03538
  1 Cu    0.00556   -0.00204    0.04568
  2 Cu   -0.01512   -0.00113    0.04374
  3 Cu   -0.00362    0.00082    0.04903
  4 Cu    0.00956   -0.01192   -0.03023
  5 Cu    0.00793   -0.00356   -0.01360
  6 Cu    0.00177    0.00886   -0.01015
  7 Cu   -0.00565   -0.00489   -0.00579
  8 Cu    0.00578    0.00307    0.00338
  9 Cu    0.03403    0.01949    0.05134
 10 Cu   -0.00031    0.00630    0.00254
 11 Cu   -0.03470    0.01925    0.06733
 12 Cu   -0.02493    0.00591   -0.01930
 13 Cu   -0.00889    0.02170   -0.01928
 14 Cu   -0.01263    0.02639    0.11054
 15 Cu    0.00775    0.01467   -0.01221
 16 Cu   -0.00634    0.00038    0.04651
 17 Cu    0.00150    0.01812    0.02911
 18 Cu    0.00023   -0.00180    0.04677
 19 Cu    0.00378    0.00650    0.04687
 20 Cu   -0.00196   -0.01446   -0.01805
 21 Cu    0.00760    0.00614   -0.01068
 22 Cu   -0.00676    0.00322    0.00062
 23 Cu   -0.00086   -0.03710    0.04771
 24 Cu   -0.00539   -0.00388    0.00710
 25 Cu   -0.00318   -0.00253   -0.00115
 26 Cu   -0.00097   -0.00625    0.00180
 27 Cu    0.00632   -0.00946   -0.00596
 28 Cu    0.00059   -0.01203    0.00441
 29 Cu   -0.01666   -0.03132   -0.01410
 30 Cu    0.01339    0.00005    0.04845
 31 Cu   -0.00055   -0.01362    0.02730
 32 Cu    0.00240    0.00717   -0.00154
 33 Cu   -0.00645    0.00438   -0.03369
 34 Cu   -0.00022    0.00526    0.00185
 35 Cu    0.00385   -0.00053    0.00287
 36 Cu    0.00320   -0.00052   -0.01929
 37 Cu    0.00449    0.00478   -0.00094
 38 Cu    0.00718    0.00086    0.04994
 39 Cu   -0.00431    0.00488    0.04777
 40 Cu   -0.00112   -0.00583   -0.02725
 41 Cu    0.00772   -0.01086   -0.02779
 42 Cu    0.00255    0.00872   -0.02120
 43 Cu    0.00709   -0.00245    0.00767
 44 Cu    0.00624   -0.00418    0.00301
 45 Cu   -0.00051   -0.00487   -0.00510
 46 Cu    0.01062   -0.00733   -0.02118
 47 Cu    0.00346   -0.00727   -0.00115
 48 H     0.00394   -0.01113    0.02281
 49 H     0.02088   -0.00391    0.03768
 50 H    -0.05586    0.08835   -0.03978
 51 H    -0.08437   -0.00181   -0.02675
 52 H     0.24695   -0.20606    0.14998
 53 H     0.05425    0.00231   -0.00023
 54 H    -0.05876    0.01520   -0.03355
 55 H    -0.04521    0.05107   -0.03259
 56 H     0.01790    0.02803   -0.26170
 57 H     0.00032   -0.00917    0.01360
 58 H    -0.00572   -0.01468    0.01420
 59 H     0.01266   -0.02252    0.01232
 60 H     0.01247   -0.03356    0.00204
 61 H     0.00466   -0.01114   -0.00030
 62 H    -0.00438   -0.01944   -0.00631
 63 H     0.03221    0.03687   -0.04808
 64 H    -0.00405   -0.00247    0.00568
 65 O     0.04199    0.01337   -0.01813
 66 O    -0.04748    0.03072   -0.11453
 67 O     0.00276   -0.01277    0.00208
 68 O    -0.02064    0.02852    0.01197
 69 O    -0.02471   -0.02066   -0.01185
 70 O     0.01592    0.01208    0.01904
 71 O     0.04557    0.00804   -0.01499
 72 O    -0.01265   -0.03719   -0.02068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170589    1.484037   14.194005    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456333    3.706384   14.195474    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735642    1.484563   14.199349    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015291    3.708187   14.204324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313225    4.441411   16.304971    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.025574    2.215113   16.307669    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729200    4.429060   16.446119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453456    2.218231   16.306521    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736160    5.919282   14.207848    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021687    8.149839   14.195717    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301026    5.926983   14.206027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588734    8.157531   14.189814    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595570    6.675103   16.290425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308705    8.900617   16.288696    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022674    6.670700   16.302966    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300711    1.480985   14.194955    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591994    3.708522   14.200834    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174725    4.444490   16.297338    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593565    2.216783   16.281089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169268    5.928615   14.197954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451613    8.147609   14.192832    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735079    8.893862   16.273186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452132    6.665684   16.307913    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167000    8.897035   16.270446    ( 0.0000,  0.0000,  0.0000)
  48 H      0.265732    1.261018   20.042153    ( 0.0000,  0.0000,  0.0000)
  49 H      7.085172    2.117814   19.052015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.843175    2.141282   20.852515    ( 0.0000,  0.0000,  0.0000)
  51 H      2.876670    4.287984   19.940801    ( 0.0000,  0.0000,  0.0000)
  52 H      3.668572    4.292796   18.120312    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605104    3.580662   20.079960    ( 0.0000,  0.0000,  0.0000)
  54 H      1.014215    4.659175   19.014900    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474140    1.361914   20.766001    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237087    3.407748   20.182564    ( 0.0000,  0.0000,  0.0000)
  57 H      0.473103    5.923520   20.757858    ( 0.0000,  0.0000,  0.0000)
  58 H      6.797298    6.701632   20.971529    ( 0.0000,  0.0000,  0.0000)
  59 H      2.796799    8.773824   20.038196    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995474    8.915728   19.020796    ( 0.0000,  0.0000,  0.0000)
  61 H      0.649855    7.899835   20.431114    ( 0.0000,  0.0000,  0.0000)
  62 H      0.985881    8.554820   18.968276    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706845    5.719523   20.459626    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624175    7.304994   20.536615    ( 0.0000,  0.0000,  0.0000)
  65 O      7.425157    2.130247   19.983300    ( 0.0000,  0.0000,  0.0000)
  66 O      3.852051    4.256264   19.677802    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106688    8.761229   19.929569    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865934    2.242236   21.049975    ( 0.0000,  0.0000,  0.0000)
  69 O      0.099133    6.798569   21.068207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.817758    8.794615   19.986479    ( 0.0000,  0.0000,  0.0000)
  71 O      1.116682    4.457289   19.979856    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158201    6.518602   20.845143    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:39:53  -3.85   +inf  -265.839678    3             
iter:   2  01:40:57  -4.91  -3.34  -265.837511    2             
iter:   3  01:42:00  -5.30  -3.38  -265.836419    2             
iter:   4  01:43:03  -4.99  -3.47  -265.834697    3             
iter:   5  01:44:06  -5.48  -3.74  -265.834299    2             
iter:   6  01:45:09  -5.64  -3.90  -265.834552    3             
iter:   7  01:46:13  -5.89  -3.99  -265.834136    3             
iter:   8  01:47:16  -6.57  -4.24  -265.834095    2             
iter:   9  01:48:19  -6.99  -4.34  -265.834064    2             
iter:  10  01:49:22  -7.39  -4.40  -265.834070    2             
iter:  11  01:50:25  -7.00  -4.47  -265.834044    2             
iter:  12  01:51:29  -8.34  -4.69  -265.834043    2             

Converged after 12 iterations.

Dipole moment: (26.058173, 22.084338, -0.679312) |e|*Ang

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

Kinetic:       -618.323844
Potential:     +463.991945
External:        +0.000000
XC:            -122.191963
Entropy (-ST):   -0.554719
Local:          +10.967178
--------------------------
Free energy:   -266.111403
Extrapolated:  -265.834043

Fermi level: -2.88128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15577    0.23491
  0   295     -3.05415    0.21231
  0   296     -3.04065    0.20778
  0   297     -2.90548    0.14005

  1   294     -3.22111    0.24191
  1   295     -3.16498    0.23616
  1   296     -3.11541    0.22806
  1   297     -2.99125    0.18755



Forces in eV/Ang:
  0 Cu    0.00294    0.00044    0.03513
  1 Cu    0.00472   -0.00134    0.04569
  2 Cu   -0.01441   -0.00173    0.04360
  3 Cu   -0.00309    0.00174    0.04927
  4 Cu    0.01047   -0.01149   -0.03168
  5 Cu    0.00850   -0.00287   -0.01235
  6 Cu    0.00150    0.00997   -0.00830
  7 Cu   -0.00679   -0.00408   -0.00556
  8 Cu    0.00980    0.00548    0.00453
  9 Cu    0.02549    0.01590    0.05433
 10 Cu   -0.00055    0.00235   -0.00199
 11 Cu   -0.02763    0.01604    0.06264
 12 Cu   -0.01762    0.00456   -0.01114
 13 Cu   -0.00911    0.01687   -0.01204
 14 Cu   -0.00929    0.02264    0.04541
 15 Cu    0.00709    0.01108   -0.00491
 16 Cu   -0.00695    0.00109    0.04639
 17 Cu    0.00183    0.01726    0.02917
 18 Cu   -0.00011   -0.00116    0.04783
 19 Cu    0.00285    0.00559    0.04689
 20 Cu   -0.00232   -0.01559   -0.01774
 21 Cu    0.00772    0.00473   -0.01286
 22 Cu   -0.00632    0.00283    0.00089
 23 Cu   -0.00377   -0.02902    0.04824
 24 Cu   -0.00677   -0.00662    0.00795
 25 Cu    0.00188   -0.00257   -0.00707
 26 Cu    0.00065   -0.00648    0.00244
 27 Cu    0.00658   -0.01243   -0.00424
 28 Cu   -0.00143   -0.01027    0.00638
 29 Cu   -0.01053   -0.02351   -0.00646
 30 Cu    0.01275   -0.00055    0.04815
 31 Cu   -0.00026   -0.01277    0.02732
 32 Cu    0.00343    0.00678   -0.00159
 33 Cu   -0.00548    0.00482   -0.03379
 34 Cu   -0.00212    0.01009    0.00492
 35 Cu    0.00334   -0.00044    0.00267
 36 Cu   -0.00821   -0.00199   -0.01295
 37 Cu    0.00473    0.00291   -0.00082
 38 Cu    0.00814    0.00163    0.05020
 39 Cu   -0.00373    0.00382    0.04806
 40 Cu    0.00008   -0.00649   -0.02720
 41 Cu    0.00694   -0.01153   -0.02803
 42 Cu    0.00239    0.00883   -0.02493
 43 Cu    0.00620   -0.00371    0.00493
 44 Cu    0.00738   -0.00705    0.00107
 45 Cu    0.00269   -0.00190   -0.00287
 46 Cu    0.00320    0.00040   -0.01204
 47 Cu    0.00426   -0.00454    0.00173
 48 H    -0.00330   -0.00171    0.02017
 49 H     0.02611   -0.00302    0.03129
 50 H    -0.04486    0.07870   -0.03469
 51 H    -0.11636    0.01192   -0.00754
 52 H     0.25456   -0.20698    0.18319
 53 H     0.05503   -0.00048   -0.00131
 54 H    -0.05484    0.01341   -0.02039
 55 H    -0.03754    0.01676   -0.01681
 56 H     0.08614    0.00192   -0.22902
 57 H    -0.00279   -0.00201    0.01187
 58 H    -0.00492   -0.01850    0.00986
 59 H     0.01605   -0.00883    0.00613
 60 H     0.00832   -0.02943   -0.00413
 61 H     0.00468   -0.01286   -0.00637
 62 H    -0.00101   -0.01758   -0.00670
 63 H     0.01743    0.01204   -0.05624
 64 H    -0.01032   -0.00307    0.00672
 65 O     0.03230    0.00489   -0.01249
 66 O    -0.09089    0.04173   -0.17749
 67 O    -0.00449   -0.01240    0.00197
 68 O    -0.04781    0.06506   -0.08790
 69 O    -0.01878   -0.02559   -0.01211
 70 O     0.01517    0.02774    0.01145
 71 O     0.02899    0.01638   -0.03503
 72 O     0.00543   -0.00730   -0.00603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170668    1.483791   14.194426    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458632    3.706916   14.195769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735842    1.485003   14.199980    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014034    3.708658   14.206849    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313511    4.440982   16.302111    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026458    2.215590   16.305406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729081    4.429487   16.450198    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454550    2.218479   16.304814    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736744    5.917070   14.207702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021601    8.150293   14.195889    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301098    5.926727   14.206046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588855    8.156955   14.190103    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596926    6.674537   16.290124    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309570    8.899699   16.289110    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022339    6.668440   16.300170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301586    1.480521   14.194936    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593328    3.708074   14.200989    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177705    4.443816   16.295769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594813    2.216785   16.281513    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169859    5.928443   14.197977    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451991    8.147821   14.193167    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735257    8.893158   16.273112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454380    6.664156   16.304855    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167699    8.896141   16.270620    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269904    1.258940   20.044744    ( 0.0000,  0.0000,  0.0000)
  49 H      7.087282    2.116094   19.057747    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840211    2.146515   20.856665    ( 0.0000,  0.0000,  0.0000)
  51 H      2.875310    4.292797   19.927995    ( 0.0000,  0.0000,  0.0000)
  52 H      3.667238    4.285519   18.116139    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612492    3.580709   20.080818    ( 0.0000,  0.0000,  0.0000)
  54 H      1.008218    4.661578   19.013706    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471518    1.367578   20.768245    ( 0.0000,  0.0000,  0.0000)
  56 H      4.231553    3.410610   20.166454    ( 0.0000,  0.0000,  0.0000)
  57 H      0.471754    5.922402   20.761160    ( 0.0000,  0.0000,  0.0000)
  58 H      6.793945    6.699655   20.973141    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797874    8.764888   20.040205    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997151    8.908375   19.023492    ( 0.0000,  0.0000,  0.0000)
  61 H      0.648587    7.895905   20.432498    ( 0.0000,  0.0000,  0.0000)
  62 H      0.983794    8.548828   18.968131    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709624    5.720174   20.453040    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626139    7.304624   20.537847    ( 0.0000,  0.0000,  0.0000)
  65 O      7.432775    2.130122   19.985549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.851759    4.259326   19.661386    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107656    8.755287   19.929262    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864617    2.244741   21.059539    ( 0.0000,  0.0000,  0.0000)
  69 O      0.095592    6.796904   21.068357    ( 0.0000,  0.0000,  0.0000)
  70 O      3.818912    8.791512   19.989702    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122003    4.458502   19.977383    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158074    6.516094   20.845886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:53:09  -3.74   +inf  -265.852359    3             
iter:   2  01:54:13  -4.76  -3.23  -265.849089    3             
iter:   3  01:55:16  -5.24  -3.29  -265.847140    3             
iter:   4  01:56:19  -4.87  -3.41  -265.845343    3             
iter:   5  01:57:23  -5.33  -3.68  -265.844699    2             
iter:   6  01:58:26  -5.76  -3.86  -265.844799    3             
iter:   7  01:59:29  -5.93  -4.00  -265.844489    3             
iter:   8  02:00:33  -6.56  -4.20  -265.844424    2             
iter:   9  02:01:36  -6.82  -4.32  -265.844395    2             
iter:  10  02:02:39  -6.99  -4.37  -265.844397    2             
iter:  11  02:03:42  -7.10  -4.44  -265.844372    2             
iter:  12  02:04:45  -8.23  -4.70  -265.844372    2             

Converged after 12 iterations.

Dipole moment: (26.282243, 22.795101, -0.673878) |e|*Ang

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

Kinetic:       -618.249257
Potential:     +463.933727
External:        +0.000000
XC:            -122.216612
Entropy (-ST):   -0.554651
Local:          +10.965096
--------------------------
Free energy:   -266.121697
Extrapolated:  -265.844372

Fermi level: -2.87637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15124    0.23496
  0   295     -3.04869    0.21213
  0   296     -3.03632    0.20799
  0   297     -2.90012    0.13978

  1   294     -3.21528    0.24184
  1   295     -3.16063    0.23623
  1   296     -3.11019    0.22800
  1   297     -2.98623    0.18750



Forces in eV/Ang:
  0 Cu    0.00316    0.00054    0.03514
  1 Cu    0.00452   -0.00159    0.04586
  2 Cu   -0.01423   -0.00162    0.04336
  3 Cu   -0.00277    0.00153    0.04933
  4 Cu    0.01266   -0.01081   -0.03034
  5 Cu    0.00934   -0.00289   -0.01193
  6 Cu   -0.00018    0.01169   -0.00401
  7 Cu   -0.00734   -0.00374   -0.00562
  8 Cu    0.01275    0.00641    0.00195
  9 Cu    0.01133    0.01031    0.04779
 10 Cu    0.00081   -0.00364   -0.01010
 11 Cu   -0.01280    0.01100    0.04395
 12 Cu   -0.00984    0.00539    0.00184
 13 Cu   -0.00899    0.01190   -0.00020
 14 Cu   -0.00220    0.01637   -0.01987
 15 Cu    0.00687    0.00837    0.00457
 16 Cu   -0.00712    0.00109    0.04658
 17 Cu    0.00170    0.01718    0.02951
 18 Cu    0.00010   -0.00135    0.04857
 19 Cu    0.00275    0.00581    0.04708
 20 Cu   -0.00299   -0.01570   -0.01760
 21 Cu    0.00809    0.00260   -0.01188
 22 Cu   -0.00628    0.00248    0.00123
 23 Cu   -0.00485   -0.01348    0.04157
 24 Cu   -0.00608   -0.01068    0.00595
 25 Cu    0.00648   -0.00194   -0.01350
 26 Cu    0.00128   -0.00622    0.00117
 27 Cu    0.00423   -0.01543   -0.00261
 28 Cu   -0.00438   -0.00918    0.00606
 29 Cu   -0.00234   -0.01323    0.00361
 30 Cu    0.01232   -0.00043    0.04799
 31 Cu   -0.00039   -0.01291    0.02732
 32 Cu    0.00393    0.00623   -0.00200
 33 Cu   -0.00416    0.00505   -0.03261
 34 Cu   -0.00511    0.01354    0.00522
 35 Cu   -0.00075    0.00110   -0.00090
 36 Cu   -0.02128    0.00017   -0.00521
 37 Cu    0.00200    0.00130   -0.00061
 38 Cu    0.00821    0.00165    0.05028
 39 Cu   -0.00351    0.00403    0.04822
 40 Cu    0.00081   -0.00651   -0.02716
 41 Cu    0.00708   -0.01232   -0.02661
 42 Cu    0.00279    0.00865   -0.02606
 43 Cu    0.00349   -0.00391   -0.00023
 44 Cu    0.00798   -0.01005   -0.00367
 45 Cu    0.00709   -0.00065   -0.00101
 46 Cu   -0.00573    0.00785   -0.00081
 47 Cu    0.00442   -0.00302    0.00300
 48 H    -0.00221   -0.00073    0.01511
 49 H     0.01520   -0.00456   -0.02352
 50 H    -0.02159    0.06154   -0.02827
 51 H    -0.08555    0.01773   -0.02480
 52 H     0.25535   -0.20463    0.23323
 53 H     0.05871   -0.00105   -0.00328
 54 H    -0.05052    0.01513   -0.01587
 55 H    -0.02149    0.00240   -0.00265
 56 H     0.10864    0.01026   -0.20779
 57 H    -0.00174   -0.01523    0.00432
 58 H    -0.01690   -0.02607    0.00191
 59 H     0.01828    0.00175    0.00161
 60 H     0.00539   -0.02881   -0.00210
 61 H     0.00462   -0.00983   -0.01434
 62 H     0.00249   -0.01482    0.00295
 63 H     0.00714   -0.00713   -0.06446
 64 H    -0.00976   -0.00707    0.01003
 65 O     0.02790    0.01220    0.04790
 66 O    -0.14832   -0.00071   -0.25150
 67 O    -0.01017   -0.02179   -0.00314
 68 O    -0.08618    0.09354   -0.18989
 69 O    -0.00314   -0.00630    0.00674
 70 O     0.01507    0.02950   -0.00306
 71 O     0.00712    0.01212   -0.03161
 72 O     0.00637    0.01558   -0.00152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171331    1.483645   14.194863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461309    3.707619   14.197295    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736180    1.485231   14.200118    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012489    3.709520   14.210821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314080    4.440598   16.298828    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027390    2.216278   16.302436    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729061    4.431093   16.448629    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456203    2.218740   16.302861    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737312    5.914635   14.208523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021362    8.150332   14.196266    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301538    5.926366   14.205460    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589110    8.156033   14.190416    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598714    6.673206   16.289615    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310502    8.898263   16.289651    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022404    6.665728   16.297332    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302471    1.480464   14.194946    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595006    3.707617   14.201139    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180413    4.442948   16.294359    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596407    2.216632   16.281728    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170747    5.928014   14.198076    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452783    8.147472   14.193446    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735963    8.892330   16.272905    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456698    6.662979   16.302026    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168790    8.894935   16.270852    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274080    1.256589   20.047797    ( 0.0000,  0.0000,  0.0000)
  49 H      7.089439    2.113908   19.062944    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837043    2.152583   20.862095    ( 0.0000,  0.0000,  0.0000)
  51 H      2.871320    4.298283   19.918353    ( 0.0000,  0.0000,  0.0000)
  52 H      3.665759    4.276985   18.110472    ( 0.0000,  0.0000,  0.0000)
  53 H      0.621469    3.580870   20.081720    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000919    4.664462   19.012287    ( 0.0000,  0.0000,  0.0000)
  55 H      4.468937    1.371560   20.772792    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230299    3.414727   20.146238    ( 0.0000,  0.0000,  0.0000)
  57 H      0.470159    5.920832   20.764698    ( 0.0000,  0.0000,  0.0000)
  58 H      6.789570    6.696781   20.974814    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799491    8.755672   20.042186    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998943    8.900111   19.026172    ( 0.0000,  0.0000,  0.0000)
  61 H      0.647013    7.890707   20.433613    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981623    8.541563   18.968128    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712401    5.719720   20.444898    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627739    7.303505   20.539644    ( 0.0000,  0.0000,  0.0000)
  65 O      7.441694    2.130279   19.989547    ( 0.0000,  0.0000,  0.0000)
  66 O      3.846158    4.262563   19.640047    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108087    8.747959   19.928779    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860921    2.248616   21.064908    ( 0.0000,  0.0000,  0.0000)
  69 O      0.091697    6.795207   21.068677    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820472    8.788728   19.992669    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126680    4.460457   19.974219    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158649    6.513877   20.846200    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:06:53  -3.59   +inf  -265.872059    4             
iter:   2  02:07:57  -4.60  -3.10  -265.865226    3             
iter:   3  02:09:00  -5.04  -3.19  -265.861991    3             
iter:   4  02:10:03  -4.67  -3.30  -265.859273    3             
iter:   5  02:11:06  -5.16  -3.58  -265.858146    3             
iter:   6  02:12:10  -5.59  -3.77  -265.858109    3             
iter:   7  02:13:13  -5.72  -3.89  -265.857985    3             
iter:   8  02:14:16  -6.44  -4.03  -265.857800    2             
iter:   9  02:15:20  -6.37  -4.19  -265.857703    2             
iter:  10  02:16:23  -6.38  -4.23  -265.857710    2             
iter:  11  02:17:26  -6.88  -4.38  -265.857718    2             
iter:  12  02:18:29  -7.84  -4.62  -265.857708    2             

Converged after 12 iterations.

Dipole moment: (26.505770, 23.533215, -0.660947) |e|*Ang

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

Kinetic:       -618.459221
Potential:     +464.100820
External:        +0.000000
XC:            -122.183125
Entropy (-ST):   -0.554543
Local:          +10.961089
--------------------------
Free energy:   -266.134979
Extrapolated:  -265.857708

Fermi level: -2.86517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14048    0.23502
  0   295     -3.03703    0.21199
  0   296     -3.02554    0.20813
  0   297     -2.88845    0.13948

  1   294     -3.20278    0.24174
  1   295     -3.15012    0.23632
  1   296     -3.09836    0.22787
  1   297     -2.97480    0.18739



Forces in eV/Ang:
  0 Cu    0.00311    0.00043    0.03660
  1 Cu    0.00420   -0.00100    0.04796
  2 Cu   -0.01379   -0.00173    0.04469
  3 Cu   -0.00250    0.00205    0.05119
  4 Cu    0.01520   -0.00884   -0.02670
  5 Cu    0.00984   -0.00312   -0.01109
  6 Cu   -0.00260    0.01484    0.00294
  7 Cu   -0.00720   -0.00338   -0.00451
  8 Cu    0.01193    0.00479   -0.00104
  9 Cu   -0.00824    0.00073    0.02857
 10 Cu    0.00284   -0.01087   -0.01772
 11 Cu    0.00863    0.00151    0.00994
 12 Cu   -0.00074    0.00547    0.02080
 13 Cu   -0.00752    0.00345    0.02002
 14 Cu    0.00530    0.00304   -0.05825
 15 Cu    0.00570    0.00337    0.01963
 16 Cu   -0.00730    0.00124    0.04867
 17 Cu    0.00180    0.01637    0.03128
 18 Cu    0.00009   -0.00135    0.05126
 19 Cu    0.00246    0.00523    0.04886
 20 Cu   -0.00375   -0.01570   -0.01703
 21 Cu    0.00801   -0.00078   -0.00955
 22 Cu   -0.00569    0.00112    0.00131
 23 Cu   -0.00464    0.00695    0.02322
 24 Cu   -0.00155   -0.01161    0.00200
 25 Cu    0.01146   -0.00060   -0.01915
 26 Cu    0.00176   -0.00227    0.00069
 27 Cu    0.00030   -0.01447    0.00224
 28 Cu   -0.00610   -0.00619    0.00706
 29 Cu    0.00779    0.00157    0.01845
 30 Cu    0.01190   -0.00048    0.04927
 31 Cu   -0.00036   -0.01226    0.02910
 32 Cu    0.00466    0.00622    0.00015
 33 Cu   -0.00210    0.00622   -0.02930
 34 Cu   -0.00585    0.01325    0.00507
 35 Cu   -0.00622    0.00099   -0.00672
 36 Cu   -0.03404    0.00279    0.00633
 37 Cu   -0.00163   -0.00191    0.00413
 38 Cu    0.00839    0.00187    0.05207
 39 Cu   -0.00335    0.00350    0.05006
 40 Cu    0.00182   -0.00699   -0.02625
 41 Cu    0.00731   -0.01442   -0.02430
 42 Cu    0.00353    0.00763   -0.02566
 43 Cu   -0.00147   -0.00296   -0.00774
 44 Cu    0.00548   -0.00889   -0.00920
 45 Cu    0.01050    0.00190    0.00558
 46 Cu   -0.01598    0.01618    0.01496
 47 Cu    0.00369    0.00002    0.00560
 48 H     0.00644   -0.00811    0.01484
 49 H     0.04106   -0.00140    0.02507
 50 H    -0.03866    0.04754   -0.01860
 51 H    -0.07168    0.01175   -0.05451
 52 H     0.24803   -0.19985    0.29750
 53 H     0.05131   -0.01348   -0.00536
 54 H    -0.04675    0.01834   -0.02335
 55 H    -0.01424   -0.00954   -0.00714
 56 H     0.07178    0.05761   -0.21690
 57 H    -0.00568   -0.01510    0.00133
 58 H    -0.00578   -0.02697   -0.00517
 59 H     0.01867    0.01344   -0.00249
 60 H     0.00739   -0.02323   -0.01673
 61 H     0.00107   -0.00693   -0.01989
 62 H     0.00362   -0.01408   -0.00278
 63 H     0.03160    0.03852   -0.04291
 64 H    -0.01900    0.00997    0.00473
 65 O    -0.03177    0.01415   -0.01452
 66 O    -0.09295   -0.08016   -0.19555
 67 O    -0.00514   -0.01489    0.00592
 68 O    -0.06148    0.14205   -0.27383
 69 O    -0.01002   -0.01343    0.01916
 70 O     0.00636    0.03220    0.00813
 71 O    -0.00790    0.02185   -0.00844
 72 O    -0.03194   -0.06400   -0.01906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172715    1.483541   14.195163    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463439    3.708035   14.199265    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736821    1.484840   14.199255    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011702    3.710377   14.214747    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315449    4.440276   16.295933    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.028487    2.216807   16.299551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729565    4.433479   16.437889    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458507    2.218823   16.301349    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737882    5.912997   14.209541    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021196    8.149793   14.196672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302701    5.925925   14.203842    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589585    8.154870   14.190722    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600837    6.670980   16.289047    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311460    8.896357   16.290362    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023483    6.663251   16.295146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303344    1.480885   14.194976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596836    3.707121   14.200968    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182117    4.441981   16.293641    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598255    2.216117   16.281870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171787    5.927296   14.197872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453988    8.146510   14.193325    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737539    8.891517   16.272806    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458563    6.662739   16.300113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170355    8.893549   16.271243    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278707    1.253580   20.051351    ( 0.0000,  0.0000,  0.0000)
  49 H      7.092727    2.111267   19.069739    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833035    2.158650   20.869707    ( 0.0000,  0.0000,  0.0000)
  51 H      2.864929    4.304351   19.911853    ( 0.0000,  0.0000,  0.0000)
  52 H      3.663705    4.266620   18.104963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631796    3.580608   20.082601    ( 0.0000,  0.0000,  0.0000)
  54 H      0.992540    4.667978   19.010349    ( 0.0000,  0.0000,  0.0000)
  55 H      4.466921    1.372506   20.780084    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232431    3.422728   20.121626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.468029    5.918759   20.768342    ( 0.0000,  0.0000,  0.0000)
  58 H      6.784448    6.692821   20.976194    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801705    8.746693   20.043932    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000948    8.891098   19.028204    ( 0.0000,  0.0000,  0.0000)
  61 H      0.644830    7.884050   20.434193    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979383    8.532788   18.968085    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716238    5.719898   20.436146    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628480    7.302288   20.541884    ( 0.0000,  0.0000,  0.0000)
  65 O      7.449384    2.130819   19.992815    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836870    4.262357   19.616268    ( 0.0000,  0.0000,  0.0000)
  67 O      1.108075    8.739263   19.928517    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855554    2.256137   21.060925    ( 0.0000,  0.0000,  0.0000)
  69 O      0.087047    6.793217   21.069847    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822061    8.786244   19.995817    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129582    4.463795   19.971441    ( 0.0000,  0.0000,  0.0000)
  72 O      5.158392    6.508409   20.845154    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:22:14  -3.44   +inf  -265.893197    4             
iter:   2  02:23:17  -4.53  -3.06  -265.883654    3             
iter:   3  02:24:20  -4.81  -3.15  -265.880940    3             
iter:   4  02:25:23  -4.50  -3.24  -265.877061    3             
iter:   5  02:26:27  -5.01  -3.53  -265.875368    2             
iter:   6  02:27:30  -5.36  -3.73  -265.875514    3             
iter:   7  02:28:33  -5.63  -3.87  -265.875255    3             
iter:   8  02:29:36  -6.26  -3.98  -265.874988    2             
iter:   9  02:30:40  -6.34  -4.13  -265.874852    2             
iter:  10  02:31:43  -6.28  -4.18  -265.874832    2             
iter:  11  02:32:46  -6.66  -4.30  -265.874833    2             
iter:  12  02:33:49  -7.73  -4.54  -265.874819    2             

Converged after 12 iterations.

Dipole moment: (26.717062, 24.261476, -0.635914) |e|*Ang

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

Kinetic:       -618.356003
Potential:     +464.019075
External:        +0.000000
XC:            -122.219873
Entropy (-ST):   -0.554487
Local:          +10.959226
--------------------------
Free energy:   -266.152063
Extrapolated:  -265.874819

Fermi level: -2.84501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.12076    0.23508
  0   295     -3.01706    0.21205
  0   296     -3.00554    0.20819
  0   297     -2.86826    0.13947

  1   294     -3.18137    0.24164
  1   295     -3.13066    0.23641
  1   296     -3.07747    0.22772
  1   297     -2.95412    0.18715



Forces in eV/Ang:
  0 Cu    0.00314    0.00051    0.03576
  1 Cu    0.00399   -0.00095    0.04779
  2 Cu   -0.01348   -0.00169    0.04399
  3 Cu   -0.00223    0.00204    0.05085
  4 Cu    0.01719   -0.00613   -0.02289
  5 Cu    0.00971   -0.00388   -0.01270
  6 Cu   -0.00502    0.01699    0.00749
  7 Cu   -0.00557   -0.00395   -0.00511
  8 Cu    0.00841    0.00017   -0.00283
  9 Cu   -0.02406   -0.00832    0.00370
 10 Cu    0.00411   -0.01507   -0.01958
 11 Cu    0.02622   -0.00798   -0.02878
 12 Cu    0.00406    0.00340    0.03586
 13 Cu   -0.00539   -0.00305    0.03684
 14 Cu    0.01013   -0.01561   -0.04287
 15 Cu    0.00354    0.00024    0.03028
 16 Cu   -0.00740    0.00124    0.04841
 17 Cu    0.00179    0.01606    0.03079
 18 Cu    0.00011   -0.00153    0.05180
 19 Cu    0.00231    0.00520    0.04846
 20 Cu   -0.00423   -0.01424   -0.01847
 21 Cu    0.00649   -0.00398   -0.00814
 22 Cu   -0.00417   -0.00029   -0.00183
 23 Cu   -0.00337    0.02420    0.00135
 24 Cu    0.00572   -0.00941   -0.00299
 25 Cu    0.01208    0.00141   -0.01880
 26 Cu    0.00262    0.00463    0.00040
 27 Cu   -0.00405   -0.00851    0.00345
 28 Cu   -0.00436   -0.00060    0.00311
 29 Cu    0.01430    0.01397    0.02665
 30 Cu    0.01150   -0.00041    0.04859
 31 Cu   -0.00042   -0.01211    0.02868
 32 Cu    0.00531    0.00591    0.00222
 33 Cu    0.00066    0.00674   -0.02743
 34 Cu   -0.00460    0.00724    0.00441
 35 Cu   -0.01099   -0.00034   -0.01098
 36 Cu   -0.03875    0.00444    0.01434
 37 Cu   -0.00499   -0.00563    0.00422
 38 Cu    0.00843    0.00194    0.05167
 39 Cu   -0.00321    0.00345    0.04982
 40 Cu    0.00248   -0.00704   -0.02683
 41 Cu    0.00814   -0.01643   -0.02433
 42 Cu    0.00533    0.00597   -0.02525
 43 Cu   -0.00421   -0.00078   -0.01261
 44 Cu    0.00028   -0.00390   -0.01152
 45 Cu    0.01065    0.00459    0.00665
 46 Cu   -0.02233    0.01978    0.02382
 47 Cu    0.00160    0.00464    0.00267
 48 H    -0.01622    0.03348    0.01001
 49 H     0.01797    0.00171   -0.04395
 50 H    -0.02081    0.03669   -0.02563
 51 H    -0.03578   -0.01543   -0.10236
 52 H     0.23847   -0.19463    0.35245
 53 H     0.03503   -0.02402   -0.00946
 54 H    -0.03861    0.01389   -0.00223
 55 H     0.00642    0.04731   -0.01515
 56 H     0.03288    0.00173   -0.18937
 57 H    -0.01614   -0.00082    0.00395
 58 H     0.01461   -0.02591   -0.01046
 59 H     0.00096    0.02286   -0.00363
 60 H     0.00686   -0.01787   -0.00108
 61 H    -0.00487   -0.00282   -0.01825
 62 H     0.00626   -0.00841   -0.00214
 63 H    -0.02098   -0.04101   -0.09221
 64 H     0.00818   -0.03702    0.01708
 65 O     0.01517   -0.04475    0.07105
 66 O    -0.07844    0.00042   -0.18977
 67 O     0.00059   -0.00031    0.00189
 68 O    -0.08051    0.11304   -0.28012
 69 O    -0.02050   -0.03803    0.02424
 70 O     0.02242    0.02320   -0.00996
 71 O    -0.01856    0.02956   -0.01503
 72 O    -0.02307    0.07868    0.02542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174745    1.483231   14.195203    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464026    3.707620   14.200212    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737896    1.483542   14.197159    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012782    3.710680   14.216276    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317982    4.439935   16.294278    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.029929    2.216771   16.297685    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731041    4.435648   16.417455    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461412    2.218613   16.300930    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738538    5.913250   14.209481    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021572    8.148726   14.196789    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304716    5.925486   14.201080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590388    8.153832   14.190983    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603065    6.668126   16.288417    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312573    8.894285   16.291000    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026045    6.661815   16.294090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304286    1.481490   14.194969    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598545    3.706491   14.200171    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182432    4.441035   16.294037    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600191    2.215007   16.281893    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172869    5.926367   14.197027    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455378    8.145191   14.192558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740127    8.890938   16.272819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459540    6.663814   16.299528    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172355    8.892297   16.271595    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282773    1.251997   20.055132    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095884    2.108248   19.074833    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829259    2.163680   20.879378    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858205    4.309616   19.906919    ( 0.0000,  0.0000,  0.0000)
  52 H      3.660396    4.253665   18.101460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642460    3.579347   20.083271    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983806    4.671823   19.009012    ( 0.0000,  0.0000,  0.0000)
  55 H      4.466798    1.372610   20.789878    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235882    3.432182   20.095035    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464690    5.916944   20.772193    ( 0.0000,  0.0000,  0.0000)
  58 H      6.779519    6.687796   20.976923    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803533    8.738487   20.045365    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003163    8.881685   19.030414    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641565    7.875963   20.434374    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977171    8.522677   18.968068    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718433    5.716546   20.424563    ( 0.0000,  0.0000,  0.0000)
  64 H      4.629697    7.298542   20.545229    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458107    2.128653   19.999663    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824712    4.262798   19.591631    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107865    8.729855   19.928340    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847624    2.265664   21.046035    ( 0.0000,  0.0000,  0.0000)
  69 O      0.081073    6.789693   21.072281    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824383    8.783258   19.998220    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129688    4.469090   19.968961    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157733    6.506810   20.844915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -3.31   +inf  -265.908218    4             
iter:   2  02:37:01  -4.59  -3.06  -265.898869    3             
iter:   3  02:38:05  -4.40  -3.21  -265.895725    3             
iter:   4  02:39:08  -4.97  -3.32  -265.894397    2             
iter:   5  02:40:11  -5.12  -3.40  -265.892519    3             
iter:   6  02:41:14  -5.23  -3.64  -265.892325    3             
iter:   7  02:42:18  -5.61  -3.83  -265.892443    3             
iter:   8  02:43:21  -6.17  -3.93  -265.892067    2             
iter:   9  02:44:24  -5.61  -4.09  -265.891852    2             
iter:  10  02:45:28  -6.60  -4.24  -265.891850    2             
iter:  11  02:46:31  -6.90  -4.38  -265.891829    2             
iter:  12  02:47:34  -7.14  -4.48  -265.891800    2             
iter:  13  02:48:37  -7.78  -4.60  -265.891813    2             

Converged after 13 iterations.

Dipole moment: (26.996912, 24.940088, -0.601994) |e|*Ang

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

Kinetic:       -618.332905
Potential:     +464.006772
External:        +0.000000
XC:            -122.245401
Entropy (-ST):   -0.554336
Local:          +10.956890
--------------------------
Free energy:   -266.168981
Extrapolated:  -265.891813

Fermi level: -2.81731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09342    0.23513
  0   295     -2.99054    0.21243
  0   296     -2.97804    0.20826
  0   297     -2.84137    0.13996

  1   294     -3.15272    0.24156
  1   295     -3.10360    0.23649
  1   296     -3.04925    0.22762
  1   297     -2.92586    0.18688



Forces in eV/Ang:
  0 Cu    0.00320    0.00091    0.03633
  1 Cu    0.00406   -0.00105    0.04796
  2 Cu   -0.01322   -0.00144    0.04466
  3 Cu   -0.00219    0.00193    0.05096
  4 Cu    0.01789   -0.00560   -0.01946
  5 Cu    0.00914   -0.00562   -0.01548
  6 Cu   -0.00459    0.01637    0.00797
  7 Cu   -0.00274   -0.00614   -0.00646
  8 Cu    0.00245   -0.00446    0.00002
  9 Cu   -0.02544   -0.01157   -0.01051
 10 Cu    0.00455   -0.01080   -0.00769
 11 Cu    0.02967   -0.01262   -0.05027
 12 Cu    0.00262    0.00022    0.03234
 13 Cu   -0.00458   -0.00681    0.04000
 14 Cu    0.00700   -0.03844    0.03470
 15 Cu   -0.00052   -0.00010    0.02949
 16 Cu   -0.00702    0.00110    0.04824
 17 Cu    0.00168    0.01555    0.03159
 18 Cu    0.00013   -0.00180    0.05120
 19 Cu    0.00242    0.00519    0.04849
 20 Cu   -0.00285   -0.01173   -0.02045
 21 Cu    0.00607   -0.00483   -0.00796
 22 Cu   -0.00199   -0.00077   -0.00703
 23 Cu   -0.00069    0.02641   -0.00754
 24 Cu    0.01250   -0.00378   -0.00416
 25 Cu    0.00514    0.00112   -0.00437
 26 Cu    0.00359    0.01073    0.00192
 27 Cu   -0.00690    0.00522    0.00464
 28 Cu    0.00101    0.00524    0.00023
 29 Cu    0.01352    0.02388    0.02047
 30 Cu    0.01112   -0.00014    0.04935
 31 Cu   -0.00052   -0.01167    0.02955
 32 Cu    0.00618    0.00539    0.00481
 33 Cu    0.00184    0.00491   -0.02748
 34 Cu   -0.00287   -0.00192    0.00703
 35 Cu   -0.01482   -0.00199   -0.00657
 36 Cu   -0.03154    0.00491    0.00805
 37 Cu   -0.00585   -0.00945    0.00090
 38 Cu    0.00797    0.00183    0.05144
 39 Cu   -0.00321    0.00337    0.04979
 40 Cu    0.00152   -0.00642   -0.02731
 41 Cu    0.00956   -0.01569   -0.02564
 42 Cu    0.00631    0.00488   -0.02411
 43 Cu   -0.00305    0.00098   -0.00715
 44 Cu   -0.00520    0.00411   -0.00616
 45 Cu    0.00575    0.00486    0.00330
 46 Cu   -0.02273    0.01792    0.01971
 47 Cu   -0.00179    0.00822    0.00181
 48 H     0.03039   -0.03865    0.01656
 49 H     0.07403    0.00883    0.09726
 50 H    -0.04439    0.04431   -0.03533
 51 H    -0.05708   -0.03598   -0.14550
 52 H     0.23122   -0.18377    0.39643
 53 H     0.03296    0.00291   -0.01573
 54 H    -0.03820    0.01815   -0.01902
 55 H    -0.02562    0.03193   -0.06868
 56 H    -0.00918   -0.06707   -0.17559
 57 H    -0.00936   -0.02801   -0.00557
 58 H    -0.00987   -0.02223   -0.01608
 59 H     0.02142    0.02666   -0.00775
 60 H     0.01508   -0.00974   -0.02368
 61 H     0.00201    0.01888   -0.02069
 62 H     0.01170   -0.00180    0.00332
 63 H     0.07036    0.14826   -0.00609
 64 H    -0.07908    0.09139   -0.04055
 65 O    -0.10059    0.04210   -0.10562
 66 O     0.04231    0.02763   -0.23706
 67 O     0.00300   -0.03471   -0.00494
 68 O     0.00157    0.15985   -0.15368
 69 O     0.00642   -0.01000    0.04570
 70 O    -0.02270   -0.02554    0.01616
 71 O    -0.02666   -0.03681    0.03259
 72 O    -0.04107   -0.26077   -0.02894

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174810    1.483141   14.195181    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463697    3.707421   14.199823    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737989    1.483419   14.197046    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013196    3.710515   14.215521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318203    4.439907   16.294484    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030019    2.216610   16.297928    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731246    4.435343   16.416332    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461481    2.218571   16.301146    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738587    5.913650   14.209155    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021768    8.148689   14.196706    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304807    5.925482   14.201010    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590471    8.153930   14.190984    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603045    6.668168   16.288404    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312669    8.894331   16.290944    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026321    6.662150   16.294234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304323    1.481420   14.194984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598474    3.706443   14.200090    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182252    4.441058   16.294178    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600194    2.214857   16.281829    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172891    5.926346   14.196954    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455355    8.145222   14.192476    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740272    8.891004   16.272791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459362    6.664056   16.299710    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172407    8.892382   16.271563    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283177    1.251526   20.055220    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096369    2.108236   19.075977    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829146    2.163436   20.879635    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858009    4.309243   19.906910    ( 0.0000,  0.0000,  0.0000)
  52 H      3.659957    4.253092   18.102040    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642434    3.579443   20.083171    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983836    4.671895   19.008979    ( 0.0000,  0.0000,  0.0000)
  55 H      4.466874    1.372175   20.789729    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235619    3.431715   20.095182    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464515    5.916722   20.772121    ( 0.0000,  0.0000,  0.0000)
  58 H      6.779305    6.687655   20.976730    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803626    8.738671   20.045263    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003286    8.881727   19.030242    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641402    7.875898   20.434307    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977227    8.522498   18.968144    ( 0.0000,  0.0000,  0.0000)
  63 H      4.719030    5.717790   20.425006    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628892    7.299364   20.544840    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457141    2.129003   19.998545    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825561    4.263312   19.591378    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107846    8.729374   19.928287    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848034    2.266376   21.045239    ( 0.0000,  0.0000,  0.0000)
  69 O      0.081079    6.789710   21.072750    ( 0.0000,  0.0000,  0.0000)
  70 O      3.824032    8.782559   19.998340    ( 0.0000,  0.0000,  0.0000)
  71 O      1.129015    4.468782   19.969539    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157498    6.504082   20.844521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:52:58  -4.95   +inf  -265.895770    2             
iter:   2  02:54:02  -5.17  -3.50  -265.895220    2             
iter:   3  02:55:05  -5.97  -3.59  -265.893665    2             
iter:   4  02:56:08  -5.38  -4.09  -265.893573    2             
iter:   5  02:57:11  -6.51  -4.29  -265.893433    2             
iter:   6  02:58:15  -6.38  -4.44  -265.893384    2             
iter:   7  02:59:18  -6.55  -4.49  -265.893407    2             
iter:   8  03:00:21  -7.74  -4.70  -265.893409    2             

Converged after 8 iterations.

Dipole moment: (26.985230, 24.972546, -0.599835) |e|*Ang

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

Kinetic:       -618.353245
Potential:     +464.027072
External:        +0.000000
XC:            -122.242967
Entropy (-ST):   -0.554313
Local:          +10.952886
--------------------------
Free energy:   -266.170566
Extrapolated:  -265.893409

Fermi level: -2.81629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09248    0.23515
  0   295     -2.98974    0.21250
  0   296     -2.97701    0.20826
  0   297     -2.84050    0.14006

  1   294     -3.15166    0.24156
  1   295     -3.10264    0.23650
  1   296     -3.04829    0.22763
  1   297     -2.92457    0.18676



Forces in eV/Ang:
  0 Cu    0.00325    0.00119    0.03277
  1 Cu    0.00458   -0.00125    0.04412
  2 Cu   -0.01363   -0.00132    0.04216
  3 Cu   -0.00282    0.00175    0.04720
  4 Cu    0.01765   -0.00604   -0.01980
  5 Cu    0.00813   -0.00559   -0.01588
  6 Cu   -0.00368    0.01521    0.00667
  7 Cu   -0.00135   -0.00639   -0.00657
  8 Cu    0.00217   -0.00473   -0.00180
  9 Cu   -0.02052   -0.01017   -0.00630
 10 Cu    0.00436   -0.00848   -0.00743
 11 Cu    0.02497   -0.01125   -0.04304
 12 Cu   -0.00165   -0.00042    0.03066
 13 Cu   -0.00545   -0.00344    0.03728
 14 Cu    0.00588   -0.03561    0.03573
 15 Cu    0.00012    0.00229    0.02919
 16 Cu   -0.00610    0.00116    0.04397
 17 Cu    0.00153    0.01519    0.02872
 18 Cu    0.00018   -0.00191    0.04712
 19 Cu    0.00319    0.00534    0.04478
 20 Cu   -0.00155   -0.01099   -0.02057
 21 Cu    0.00687   -0.00425   -0.00844
 22 Cu   -0.00216   -0.00022   -0.00815
 23 Cu   -0.00023    0.02164   -0.00282
 24 Cu    0.01296   -0.00324   -0.00616
 25 Cu    0.00394    0.00179   -0.00450
 26 Cu    0.00311    0.01024   -0.00107
 27 Cu   -0.00669    0.00291    0.00469
 28 Cu    0.00087    0.00644   -0.00015
 29 Cu    0.00981    0.01762    0.01847
 30 Cu    0.01147   -0.00021    0.04696
 31 Cu   -0.00043   -0.01150    0.02619
 32 Cu    0.00597    0.00467    0.00453
 33 Cu    0.00116    0.00404   -0.02857
 34 Cu   -0.00260   -0.00257    0.00495
 35 Cu   -0.01416   -0.00272   -0.00743
 36 Cu   -0.02706    0.00389    0.01041
 37 Cu   -0.00507   -0.00748    0.00050
 38 Cu    0.00699    0.00170    0.04737
 39 Cu   -0.00385    0.00342    0.04613
 40 Cu   -0.00001   -0.00564   -0.02770
 41 Cu    0.01002   -0.01506   -0.02613
 42 Cu    0.00588    0.00485   -0.02455
 43 Cu   -0.00238    0.00158   -0.00749
 44 Cu   -0.00546    0.00426   -0.00760
 45 Cu    0.00552    0.00565    0.00404
 46 Cu   -0.01831    0.01207    0.01862
 47 Cu   -0.00157    0.00966    0.00048
 48 H     0.00300    0.00101    0.01016
 49 H     0.03263    0.00788   -0.00555
 50 H    -0.01833    0.04374   -0.04367
 51 H    -0.02300   -0.03612   -0.15611
 52 H     0.23438   -0.18348    0.40244
 53 H     0.01614   -0.01758   -0.01246
 54 H    -0.03098    0.01126    0.00375
 55 H    -0.01277    0.06532   -0.06195
 56 H    -0.00668   -0.05994   -0.17687
 57 H    -0.01253   -0.01809   -0.00255
 58 H     0.00073   -0.02268   -0.01430
 59 H     0.00415    0.02541   -0.00611
 60 H     0.01136   -0.00946   -0.00667
 61 H     0.00186    0.01694   -0.01825
 62 H     0.01079   -0.00103   -0.00492
 63 H     0.00311    0.02460   -0.06762
 64 H    -0.01807   -0.00405   -0.00707
 65 O    -0.03061   -0.00243    0.00093
 66 O    -0.00439    0.00180   -0.23554
 67 O     0.00289   -0.01874    0.00514
 68 O    -0.03489    0.11416   -0.14495
 69 O    -0.00106   -0.01919    0.04078
 70 O     0.00516   -0.02904    0.00527
 71 O    -0.00743   -0.01366    0.00719
 72 O    -0.03242   -0.03613    0.00255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174942    1.482950   14.195112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463073    3.707023   14.199064    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738181    1.483193   14.196815    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014001    3.710188   14.214039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318612    4.439841   16.294889    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030196    2.216316   16.298400    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731661    4.434745   16.414001    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461634    2.218515   16.301592    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738695    5.914424   14.208536    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022182    8.148618   14.196508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304980    5.925481   14.200864    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590637    8.154127   14.190949    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603008    6.668228   16.288378    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312869    8.894441   16.290823    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026852    6.662768   16.294507    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304403    1.481268   14.194987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598335    3.706336   14.199913    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181937    4.441092   16.294501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600210    2.214571   16.281691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172944    5.926309   14.196798    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455306    8.145287   14.192287    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740571    8.891151   16.272741    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459048    6.664488   16.300077    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172520    8.892576   16.271481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283687    1.251026   20.055324    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096874    2.108197   19.077112    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829225    2.162916   20.880067    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858022    4.308472   19.906773    ( 0.0000,  0.0000,  0.0000)
  52 H      3.659047    4.251906   18.103288    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642173    3.579392   20.083005    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983986    4.671962   19.009184    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467192    1.371669   20.789498    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235113    3.430835   20.095481    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464111    5.916387   20.772013    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778981    6.687355   20.976352    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803608    8.739035   20.045070    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003496    8.881818   19.030092    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641058    7.875735   20.434199    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977332    8.522133   18.968198    ( 0.0000,  0.0000,  0.0000)
  63 H      4.719444    5.718858   20.425174    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627963    7.299899   20.544440    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455983    2.129188   19.997512    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826747    4.264056   19.590897    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107803    8.728568   19.928307    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848456    2.267285   21.043685    ( 0.0000,  0.0000,  0.0000)
  69 O      0.081007    6.789627   21.073663    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823638    8.781062   19.998457    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127852    4.468424   19.970435    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157119    6.501159   20.844090    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:04:31  -4.65   +inf  -265.896390    3             
iter:   2  03:05:34  -5.43  -3.58  -265.895238    3             
iter:   3  03:06:37  -5.97  -3.68  -265.894370    2             
iter:   4  03:07:41  -5.45  -3.91  -265.894047    3             
iter:   5  03:08:44  -6.12  -4.17  -265.894073    2             
iter:   6  03:09:47  -6.26  -4.34  -265.893974    2             
iter:   7  03:10:50  -6.49  -4.46  -265.893952    2             
iter:   8  03:11:53  -7.53  -4.56  -265.893942    2             

Converged after 8 iterations.

Dipole moment: (26.975306, 25.033714, -0.597082) |e|*Ang

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

Kinetic:       -618.274320
Potential:     +463.950599
External:        +0.000000
XC:            -122.243618
Entropy (-ST):   -0.554354
Local:          +10.950575
--------------------------
Free energy:   -266.171119
Extrapolated:  -265.893942

Fermi level: -2.81313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08925    0.23514
  0   295     -2.98683    0.21257
  0   296     -2.97397    0.20830
  0   297     -2.83759    0.14021

  1   294     -3.14847    0.24155
  1   295     -3.09941    0.23649
  1   296     -3.04531    0.22767
  1   297     -2.92148    0.18679



Forces in eV/Ang:
  0 Cu    0.00329    0.00072    0.03713
  1 Cu    0.00379   -0.00100    0.04937
  2 Cu   -0.01313   -0.00167    0.04596
  3 Cu   -0.00188    0.00209    0.05232
  4 Cu    0.01724   -0.00608   -0.02529
  5 Cu    0.00879   -0.00532   -0.01823
  6 Cu   -0.00324    0.01429    0.00226
  7 Cu   -0.00171   -0.00599   -0.00915
  8 Cu    0.00162   -0.00289   -0.00195
  9 Cu   -0.01771   -0.00741   -0.00318
 10 Cu    0.00334   -0.00843   -0.00623
 11 Cu    0.02079   -0.00968   -0.03499
 12 Cu   -0.00268    0.00057    0.02915
 13 Cu   -0.00650   -0.00178    0.03541
 14 Cu    0.00190   -0.03080    0.05549
 15 Cu   -0.00073    0.00280    0.02934
 16 Cu   -0.00753    0.00111    0.04956
 17 Cu    0.00169    0.01579    0.03289
 18 Cu    0.00011   -0.00161    0.05297
 19 Cu    0.00199    0.00519    0.04959
 20 Cu   -0.00188   -0.01124   -0.02307
 21 Cu    0.00569   -0.00386   -0.01417
 22 Cu   -0.00144   -0.00064   -0.00971
 23 Cu   -0.00151    0.01693    0.00151
 24 Cu    0.00964   -0.00165   -0.00538
 25 Cu    0.00481    0.00135   -0.00291
 26 Cu    0.00341    0.00817   -0.00199
 27 Cu   -0.00510    0.00105    0.00726
 28 Cu   -0.00162    0.00541    0.00168
 29 Cu    0.00480    0.01382    0.01990
 30 Cu    0.01092   -0.00027    0.05087
 31 Cu   -0.00060   -0.01184    0.03108
 32 Cu    0.00591    0.00533    0.00290
 33 Cu    0.00111    0.00397   -0.03145
 34 Cu   -0.00206   -0.00163    0.00377
 35 Cu   -0.01188   -0.00252   -0.00601
 36 Cu   -0.02407    0.00424    0.01155
 37 Cu   -0.00303   -0.00395    0.00033
 38 Cu    0.00849    0.00191    0.05309
 39 Cu   -0.00282    0.00321    0.05107
 40 Cu    0.00109   -0.00642   -0.02969
 41 Cu    0.00966   -0.01495   -0.03011
 42 Cu    0.00660    0.00494   -0.02879
 43 Cu   -0.00282    0.00129   -0.00602
 44 Cu   -0.00357    0.00439   -0.00626
 45 Cu    0.00376    0.00374    0.00720
 46 Cu   -0.01431    0.00850    0.01974
 47 Cu    0.00148    0.00851    0.00224
 48 H    -0.02368    0.03841    0.00382
 49 H    -0.00908    0.00475   -0.11047
 50 H     0.00500    0.04768   -0.05134
 51 H     0.01157   -0.02925   -0.17008
 52 H     0.23930   -0.18308    0.40415
 53 H    -0.00007   -0.03985   -0.00908
 54 H    -0.02871    0.00595    0.02594
 55 H    -0.00202    0.09848   -0.05350
 56 H     0.00051   -0.04546   -0.19047
 57 H    -0.01766   -0.00520    0.00365
 58 H     0.01394   -0.02401   -0.01081
 59 H    -0.01222    0.01986   -0.00464
 60 H     0.00747   -0.01335    0.01352
 61 H    -0.00031    0.00902   -0.01299
 62 H     0.00954   -0.00354   -0.01173
 63 H    -0.06340   -0.10021   -0.13422
 64 H     0.03942   -0.09705    0.02585
 65 O     0.04299   -0.04813    0.11050
 66 O    -0.06480   -0.02557   -0.22908
 67 O     0.00360   -0.00142    0.00822
 68 O    -0.07696    0.07368   -0.13879
 69 O    -0.01341   -0.03091    0.02888
 70 O     0.03244   -0.02439   -0.01115
 71 O     0.01622    0.01414   -0.02315
 72 O    -0.02311    0.18455    0.03734

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |   O|                  |  
 |   H|H O   H O O   H   |  
 |    | H       H        |  
 |   HO   H   O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |      Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.174956    1.482932   14.195102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463013    3.706985   14.198987    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738201    1.483169   14.196791    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014079    3.710155   14.213894    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318654    4.439835   16.294930    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030214    2.216289   16.298447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731699    4.434691   16.413774    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461651    2.218513   16.301645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738706    5.914497   14.208479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022222    8.148615   14.196485    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305001    5.925481   14.200850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590657    8.154144   14.190939    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603008    6.668228   16.288381    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312886    8.894453   16.290813    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026898    6.662825   16.294539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304414    1.481251   14.194982    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598327    3.706324   14.199895    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181915    4.441095   16.294545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600219    2.214550   16.281674    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172950    5.926305   14.196784    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455305    8.145295   14.192268    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740601    8.891164   16.272744    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459027    6.664522   16.300123    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172542    8.892597   16.271475    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283649    1.251105   20.055312    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096779    2.108182   19.076865    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829322    2.162860   20.880089    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858152    4.308402   19.906717    ( 0.0000,  0.0000,  0.0000)
  52 H      3.658932    4.251772   18.103421    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642082    3.579307   20.082998    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984018    4.671949   19.009289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467274    1.371726   20.789499    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235080    3.430779   20.095488    ( 0.0000,  0.0000,  0.0000)
  57 H      0.464045    5.916395   20.772020    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778985    6.687317   20.976318    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803544    8.739060   20.045052    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003506    8.881818   19.030145    ( 0.0000,  0.0000,  0.0000)
  61 H      0.641010    7.875691   20.434204    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977340    8.522082   18.968177    ( 0.0000,  0.0000,  0.0000)
  63 H      4.719245    5.718521   20.424956    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628070    7.299613   20.544516    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456114    2.129043   19.997788    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826675    4.264041   19.590876    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107799    8.728534   19.928330    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848361    2.267228   21.043528    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080961    6.789576   21.073732    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823691    8.780892   19.998417    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127799    4.468480   19.970435    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157110    6.501634   20.844165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:17:09  -4.97   +inf  -265.895773    2             
iter:   2  03:18:12  -6.18  -4.10  -265.894845    2             
iter:   3  03:19:16  -5.72  -4.23  -265.894385    2             
iter:   4  03:20:19  -6.56  -4.44  -265.894321    2             
iter:   5  03:21:22  -7.33  -4.70  -265.894320    2             
iter:   6  03:22:25  -6.89  -4.96  -265.894318    2             
iter:   7  03:23:29  -7.50  -4.95  -265.894306    2             

Converged after 7 iterations.

Dipole moment: (26.978386, 25.039736, -0.596425) |e|*Ang

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

Kinetic:       -618.266675
Potential:     +463.939751
External:        +0.000000
XC:            -122.240248
Entropy (-ST):   -0.554341
Local:          +10.950037
--------------------------
Free energy:   -266.171476
Extrapolated:  -265.894306

Fermi level: -2.81302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08916    0.23514
  0   295     -2.98677    0.21259
  0   296     -2.97384    0.20829
  0   297     -2.83755    0.14026

  1   294     -3.14839    0.24156
  1   295     -3.09931    0.23650
  1   296     -3.04520    0.22767
  1   297     -2.92129    0.18676



Forces in eV/Ang:
  0 Cu    0.00325    0.00106    0.03484
  1 Cu    0.00425   -0.00147    0.04690
  2 Cu   -0.01366   -0.00146    0.04351
  3 Cu   -0.00245    0.00160    0.04990
  4 Cu    0.01726   -0.00627   -0.02300
  5 Cu    0.00846   -0.00547   -0.01722
  6 Cu   -0.00317    0.01425    0.00346
  7 Cu   -0.00144   -0.00618   -0.00808
  8 Cu    0.00256   -0.00324   -0.00188
  9 Cu   -0.01680   -0.00743   -0.00298
 10 Cu    0.00346   -0.00764   -0.00567
 11 Cu    0.02013   -0.00950   -0.03604
 12 Cu   -0.00344   -0.00007    0.03053
 13 Cu   -0.00566   -0.00107    0.03589
 14 Cu    0.00324   -0.03126    0.04995
 15 Cu   -0.00010    0.00340    0.02687
 16 Cu   -0.00680    0.00103    0.04681
 17 Cu    0.00168    0.01611    0.03052
 18 Cu    0.00006   -0.00186    0.05059
 19 Cu    0.00270    0.00566    0.04731
 20 Cu   -0.00164   -0.01099   -0.02200
 21 Cu    0.00608   -0.00377   -0.01176
 22 Cu   -0.00165   -0.00058   -0.00876
 23 Cu   -0.00124    0.01709    0.00126
 24 Cu    0.01010   -0.00238   -0.00510
 25 Cu    0.00400    0.00144   -0.00277
 26 Cu    0.00361    0.00806   -0.00166
 27 Cu   -0.00527    0.00148    0.00520
 28 Cu   -0.00059    0.00586    0.00133
 29 Cu    0.00524    0.01332    0.01774
 30 Cu    0.01150   -0.00021    0.04831
 31 Cu   -0.00049   -0.01223    0.02825
 32 Cu    0.00608    0.00498    0.00337
 33 Cu    0.00104    0.00363   -0.03041
 34 Cu   -0.00259   -0.00200    0.00359
 35 Cu   -0.01197   -0.00222   -0.00633
 36 Cu   -0.02392    0.00387    0.00861
 37 Cu   -0.00396   -0.00419    0.00503
 38 Cu    0.00781    0.00171    0.05028
 39 Cu   -0.00352    0.00369    0.04878
 40 Cu    0.00080   -0.00590   -0.02865
 41 Cu    0.00977   -0.01470   -0.02828
 42 Cu    0.00647    0.00502   -0.02651
 43 Cu   -0.00178    0.00129   -0.00536
 44 Cu   -0.00355    0.00398   -0.00598
 45 Cu    0.00388    0.00382    0.00405
 46 Cu   -0.01423    0.00895    0.01638
 47 Cu    0.00110    0.00838    0.00188
 48 H    -0.01999    0.03220    0.00483
 49 H    -0.00054    0.00498   -0.08910
 50 H    -0.00137    0.05061   -0.05202
 51 H     0.00465   -0.02562   -0.16741
 52 H     0.24070   -0.18219    0.40421
 53 H     0.00192   -0.03499   -0.00995
 54 H    -0.03056    0.00674    0.02073
 55 H    -0.00640    0.09252   -0.05494
 56 H     0.00320   -0.04272   -0.19288
 57 H    -0.01582   -0.00648    0.00319
 58 H     0.01299   -0.02373   -0.01014
 59 H    -0.00796    0.01920   -0.00509
 60 H     0.00744   -0.01315    0.01119
 61 H     0.00040    0.00876   -0.01292
 62 H     0.00970   -0.00194   -0.00945
 63 H    -0.04904   -0.07341   -0.11984
 64 H     0.02921   -0.07829    0.02006
 65 O     0.03605   -0.04116    0.09963
 66 O    -0.04916   -0.02462   -0.21536
 67 O     0.00756   -0.00457    0.00424
 68 O    -0.06710    0.07746   -0.13839
 69 O    -0.01170   -0.03346    0.02836
 70 O     0.02533   -0.01964   -0.01539
 71 O     0.01085    0.01132   -0.02007
 72 O    -0.02465    0.15991    0.03185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174987    1.482896   14.195082    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462895    3.706909   14.198834    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738241    1.483125   14.196746    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014236    3.710089   14.213600    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318737    4.439822   16.295016    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030252    2.216238   16.298543    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731780    4.434581   16.413306    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461688    2.218510   16.301745    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738727    5.914644   14.208365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022305    8.148606   14.196438    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305041    5.925480   14.200824    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590698    8.154179   14.190920    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603009    6.668229   16.288382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312924    8.894477   16.290792    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026992    6.662936   16.294599    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304435    1.481218   14.194971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598309    3.706299   14.199859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181872    4.441102   16.294627    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600233    2.214505   16.281653    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172965    5.926296   14.196756    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455304    8.145309   14.192229    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740662    8.891190   16.272740    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458986    6.664594   16.300204    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172585    8.892639   16.271461    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283584    1.251247   20.055291    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096612    2.108153   19.076431    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829499    2.162757   20.880129    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858391    4.308272   19.906611    ( 0.0000,  0.0000,  0.0000)
  52 H      3.658712    4.251502   18.103697    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641905    3.579149   20.082982    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984075    4.671925   19.009485    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467425    1.371824   20.789495    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235022    3.430673   20.095490    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463919    5.916405   20.772034    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778991    6.687239   20.976252    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803428    8.739109   20.045014    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003527    8.881820   19.030244    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640916    7.875601   20.434213    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977356    8.521985   18.968141    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718887    5.717921   20.424557    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628254    7.299092   20.544652    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456357    2.128772   19.998313    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826576    4.264013   19.590870    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107802    8.728458   19.928365    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848199    2.267128   21.043211    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080873    6.789465   21.073870    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823778    8.780566   19.998323    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127676    4.468584   19.970442    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157089    6.502518   20.844300    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:25:09  -5.77   +inf  -265.895160    2             
iter:   2  03:26:13  -6.19  -3.97  -265.895074    2             
iter:   3  03:27:16  -6.90  -4.09  -265.894899    2             
iter:   4  03:28:19  -6.67  -4.43  -265.894842    2             
iter:   5  03:29:23  -6.95  -4.66  -265.894848    2             
iter:   6  03:30:26  -7.36  -4.78  -265.894838    2             
iter:   7  03:31:29  -7.21  -4.93  -265.894846    2             
iter:   8  03:32:32  -8.58  -5.11  -265.894846    2             

Converged after 8 iterations.

Dipole moment: (26.985019, 25.051430, -0.596166) |e|*Ang

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

Kinetic:       -618.362268
Potential:     +464.021117
External:        +0.000000
XC:            -122.226327
Entropy (-ST):   -0.554316
Local:          +10.949790
--------------------------
Free energy:   -266.172004
Extrapolated:  -265.894846

Fermi level: -2.81309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08920    0.23514
  0   295     -2.98690    0.21261
  0   296     -2.97395    0.20830
  0   297     -2.83766    0.14028

  1   294     -3.14851    0.24156
  1   295     -3.09935    0.23649
  1   296     -3.04528    0.22767
  1   297     -2.92134    0.18674



Forces in eV/Ang:
  0 Cu    0.00324    0.00108    0.03392
  1 Cu    0.00416   -0.00113    0.04558
  2 Cu   -0.01333   -0.00144    0.04315
  3 Cu   -0.00237    0.00190    0.04868
  4 Cu    0.01721   -0.00647   -0.02277
  5 Cu    0.00833   -0.00541   -0.01696
  6 Cu   -0.00270    0.01422    0.00340
  7 Cu   -0.00124   -0.00621   -0.00766
  8 Cu    0.00227   -0.00347   -0.00204
  9 Cu   -0.01545   -0.00716   -0.00284
 10 Cu    0.00351   -0.00694   -0.00562
 11 Cu    0.01902   -0.00915   -0.03489
 12 Cu   -0.00436   -0.00031    0.02840
 13 Cu   -0.00515   -0.00100    0.03408
 14 Cu    0.00302   -0.03132    0.05218
 15 Cu   -0.00026    0.00313    0.02538
 16 Cu   -0.00663    0.00118    0.04548
 17 Cu    0.00161    0.01531    0.02993
 18 Cu    0.00011   -0.00182    0.04875
 19 Cu    0.00269    0.00522    0.04607
 20 Cu   -0.00137   -0.01118   -0.02139
 21 Cu    0.00670   -0.00356   -0.01152
 22 Cu   -0.00185   -0.00060   -0.00872
 23 Cu   -0.00084    0.01581    0.00142
 24 Cu    0.01059   -0.00214   -0.00534
 25 Cu    0.00366    0.00168   -0.00309
 26 Cu    0.00328    0.00804   -0.00165
 27 Cu   -0.00538    0.00305    0.00385
 28 Cu    0.00069    0.00590    0.00067
 29 Cu    0.00555    0.01306    0.01567
 30 Cu    0.01118   -0.00026    0.04802
 31 Cu   -0.00047   -0.01151    0.02749
 32 Cu    0.00607    0.00497    0.00390
 33 Cu    0.00060    0.00356   -0.03056
 34 Cu   -0.00252   -0.00237    0.00341
 35 Cu   -0.01201   -0.00224   -0.00694
 36 Cu   -0.02312    0.00361    0.00688
 37 Cu   -0.00429   -0.00529    0.00455
 38 Cu    0.00759    0.00179    0.04903
 39 Cu   -0.00344    0.00328    0.04747
 40 Cu    0.00040   -0.00595   -0.02826
 41 Cu    0.01000   -0.01443   -0.02812
 42 Cu    0.00611    0.00501   -0.02640
 43 Cu   -0.00196    0.00158   -0.00574
 44 Cu   -0.00390    0.00415   -0.00612
 45 Cu    0.00384    0.00399    0.00242
 46 Cu   -0.01427    0.00898    0.01450
 47 Cu   -0.00033    0.00825    0.00118
 48 H    -0.01121    0.01822    0.00676
 49 H     0.01577    0.00581   -0.04760
 50 H    -0.01185    0.05177   -0.05050
 51 H    -0.00721   -0.02423   -0.16310
 52 H     0.24135   -0.18181    0.40156
 53 H     0.00617   -0.02787   -0.01028
 54 H    -0.03222    0.00899    0.01131
 55 H    -0.01226    0.07955   -0.05883
 56 H     0.00374   -0.04299   -0.19303
 57 H    -0.01399   -0.00960    0.00234
 58 H     0.00960   -0.02248   -0.00986
 59 H    -0.00151    0.01892   -0.00555
 60 H     0.00861   -0.01257    0.00458
 61 H     0.00153    0.01008   -0.01343
 62 H     0.01022   -0.00137   -0.00622
 63 H    -0.02040   -0.02183   -0.09192
 64 H     0.00517   -0.04040    0.00628
 65 O     0.00821   -0.02402    0.05242
 66 O    -0.03621   -0.02518   -0.21768
 67 O     0.00680   -0.00794    0.00152
 68 O    -0.05041    0.09056   -0.13439
 69 O    -0.01036   -0.03098    0.02869
 70 O     0.01493   -0.01775   -0.00880
 71 O     0.00862    0.00025   -0.00937
 72 O    -0.02821    0.06074    0.01654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175035    1.482839   14.195050    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462719    3.706792   14.198600    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738302    1.483060   14.196677    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014471    3.709989   14.213150    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318861    4.439800   16.295144    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030314    2.216160   16.298686    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731906    4.434410   16.412588    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461745    2.218506   16.301889    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738762    5.914866   14.208191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022434    8.148593   14.196367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305100    5.925480   14.200783    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590760    8.154231   14.190891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603010    6.668237   16.288376    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312988    8.894515   16.290758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027138    6.663106   16.294681    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304467    1.481165   14.194954    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598281    3.706262   14.199801    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181809    4.441110   16.294742    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600254    2.214433   16.281626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172989    5.926284   14.196715    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455300    8.145332   14.192169    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740756    8.891231   16.272725    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458923    6.664704   16.300318    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172646    8.892703   16.271436    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283518    1.251410   20.055267    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096423    2.108112   19.075931    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829728    2.162607   20.880193    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858708    4.308082   19.906465    ( 0.0000,  0.0000,  0.0000)
  52 H      3.658377    4.251087   18.104115    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641650    3.578936   20.082954    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984153    4.671897   19.009748    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467631    1.371923   20.789473    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234939    3.430514   20.095487    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463735    5.916407   20.772051    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778988    6.687125   20.976153    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803277    8.739182   20.044955    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003561    8.881825   19.030372    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640777    7.875467   20.434226    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977382    8.521840   18.968101    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718452    5.717210   20.424057    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628444    7.298444   20.544806    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456631    2.128422   19.998948    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826490    4.263970   19.590871    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107809    8.728325   19.928403    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848018    2.267022   21.042736    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080743    6.789299   21.074082    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823868    8.780078   19.998195    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127472    4.468703   19.970492    ( 0.0000,  0.0000,  0.0000)
  72 O      5.157041    6.503512   20.844447    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:34:31  -5.54   +inf  -265.895483    2             
iter:   2  03:35:34  -6.82  -4.16  -265.895318    2             
iter:   3  03:36:37  -6.53  -4.31  -265.895272    2             
iter:   4  03:37:41  -6.27  -4.34  -265.895244    2             
iter:   5  03:38:44  -7.11  -4.50  -265.895246    2             
iter:   6  03:39:47  -6.91  -4.78  -265.895217    2             
iter:   7  03:40:50  -7.20  -4.93  -265.895214    2             
iter:   8  03:41:54  -8.27  -5.02  -265.895215    2             

Converged after 8 iterations.

Dipole moment: (26.994099, 25.068713, -0.596813) |e|*Ang

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

Kinetic:       -618.359646
Potential:     +464.013602
External:        +0.000000
XC:            -122.221471
Entropy (-ST):   -0.554315
Local:          +10.949457
--------------------------
Free energy:   -266.172372
Extrapolated:  -265.895215

Fermi level: -2.81299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08909    0.23513
  0   295     -2.98684    0.21262
  0   296     -2.97387    0.20831
  0   297     -2.83765    0.14033

  1   294     -3.14845    0.24156
  1   295     -3.09923    0.23649
  1   296     -3.04523    0.22768
  1   297     -2.92131    0.18677



Forces in eV/Ang:
  0 Cu    0.00323    0.00101    0.03607
  1 Cu    0.00426   -0.00127    0.04827
  2 Cu   -0.01370   -0.00154    0.04448
  3 Cu   -0.00241    0.00175    0.05121
  4 Cu    0.01723   -0.00629   -0.02379
  5 Cu    0.00856   -0.00538   -0.01707
  6 Cu   -0.00283    0.01406    0.00265
  7 Cu   -0.00137   -0.00606   -0.00793
  8 Cu    0.00213   -0.00273   -0.00169
  9 Cu   -0.01489   -0.00635   -0.00198
 10 Cu    0.00333   -0.00720   -0.00508
 11 Cu    0.01817   -0.00871   -0.03260
 12 Cu   -0.00429   -0.00059    0.02998
 13 Cu   -0.00457   -0.00028    0.03545
 14 Cu    0.00269   -0.03023    0.06033
 15 Cu   -0.00070    0.00319    0.02638
 16 Cu   -0.00695    0.00102    0.04830
 17 Cu    0.00167    0.01611    0.03161
 18 Cu    0.00011   -0.00178    0.05215
 19 Cu    0.00266    0.00550    0.04868
 20 Cu   -0.00157   -0.01129   -0.02171
 21 Cu    0.00612   -0.00355   -0.01253
 22 Cu   -0.00167   -0.00074   -0.00849
 23 Cu   -0.00115    0.01478    0.00234
 24 Cu    0.00925   -0.00185   -0.00464
 25 Cu    0.00393    0.00136   -0.00244
 26 Cu    0.00338    0.00725   -0.00143
 27 Cu   -0.00531    0.00200    0.00547
 28 Cu   -0.00026    0.00614    0.00223
 29 Cu    0.00445    0.01182    0.01717
 30 Cu    0.01154   -0.00025    0.04933
 31 Cu   -0.00055   -0.01219    0.02954
 32 Cu    0.00607    0.00510    0.00362
 33 Cu    0.00074    0.00359   -0.03079
 34 Cu   -0.00247   -0.00175    0.00362
 35 Cu   -0.01148   -0.00211   -0.00600
 36 Cu   -0.02340    0.00325    0.00812
 37 Cu   -0.00440   -0.00375    0.00716
 38 Cu    0.00790    0.00175    0.05175
 39 Cu   -0.00347    0.00359    0.05012
 40 Cu    0.00091   -0.00620   -0.02836
 41 Cu    0.00983   -0.01463   -0.02846
 42 Cu    0.00661    0.00506   -0.02686
 43 Cu   -0.00211    0.00139   -0.00519
 44 Cu   -0.00300    0.00403   -0.00551
 45 Cu    0.00362    0.00359    0.00399
 46 Cu   -0.01306    0.00815    0.01531
 47 Cu    0.00051    0.00822    0.00255
 48 H    -0.00063    0.00151    0.00938
 49 H     0.03460    0.00671    0.00016
 50 H    -0.02378    0.05308   -0.04892
 51 H    -0.02169   -0.02237   -0.15797
 52 H     0.24241   -0.18131    0.39888
 53 H     0.01123   -0.01919   -0.01075
 54 H    -0.03416    0.01174    0.00011
 55 H    -0.01933    0.06411   -0.06357
 56 H     0.00471   -0.04382   -0.19340
 57 H    -0.01181   -0.01342    0.00130
 58 H     0.00567   -0.02093   -0.00945
 59 H     0.00614    0.01828   -0.00626
 60 H     0.01006   -0.01199   -0.00374
 61 H     0.00284    0.01123   -0.01380
 62 H     0.01088   -0.00099   -0.00283
 63 H     0.01188    0.03703   -0.06046
 64 H    -0.02284    0.00421   -0.00978
 65 O    -0.02151   -0.00544    0.00182
 66 O    -0.02320   -0.02562   -0.22569
 67 O     0.00631   -0.01163   -0.00160
 68 O    -0.03234    0.10390   -0.12968
 69 O    -0.00878   -0.02747    0.02854
 70 O     0.00369   -0.01504   -0.00177
 71 O     0.00600   -0.01195    0.00075
 72 O    -0.03187   -0.04422    0.00067

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H O O   H   |  
 |    | H       H        |  
 |   HO   H   O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |      Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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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     1.175100    1.482763   14.195008    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462486    3.706637   14.198284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738386    1.482973   14.196586    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014787    3.709856   14.212546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319029    4.439768   16.295321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030403    2.216058   16.298882    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732077    4.434181   16.411636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461822    2.218502   16.302085    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738810    5.915162   14.207957    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022608    8.148576   14.196271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305181    5.925479   14.200729    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590844    8.154300   14.190852    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603010    6.668249   16.288369    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313076    8.894568   16.290715    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027334    6.663332   16.294791    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304511    1.481093   14.194931    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598245    3.706212   14.199724    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181725    4.441120   16.294898    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600280    2.214338   16.281603    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173022    5.926267   14.196660    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455299    8.145362   14.192090    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740883    8.891286   16.272704    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458842    6.664852   16.300470    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172729    8.892790   16.271407    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283490    1.251534   20.055249    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096276    2.108060   19.075537    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829969    2.162411   20.880288    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859051    4.307837   19.906302    ( 0.0000,  0.0000,  0.0000)
  52 H      3.657915    4.250525   18.104658    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641334    3.578700   20.082913    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984247    4.671875   19.010040    ( 0.0000,  0.0000,  0.0000)
  55 H      4.467870    1.371964   20.789413    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234837    3.430294   20.095483    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463498    5.916385   20.772067    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778960    6.686977   20.976021    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803116    8.739277   20.044868    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003616    8.881834   19.030499    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640594    7.875290   20.434241    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977422    8.521646   18.968069    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718057    5.716600   20.423571    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628534    7.297827   20.544922    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456828    2.128057   19.999516    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826466    4.263909   19.590857    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107820    8.728117   19.928432    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847883    2.266958   21.042113    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080574    6.789091   21.074371    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823919    8.779428   19.998055    ( 0.0000,  0.0000,  0.0000)
  71 O      1.127175    4.468793   19.970624    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156953    6.504232   20.844550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:53  -5.37   +inf  -265.896605    2             
iter:   2  03:44:56  -5.45  -3.67  -265.896335    2             
iter:   3  03:45:59  -6.26  -3.77  -265.895494    2             
iter:   4  03:47:02  -6.14  -4.37  -265.895412    2             
iter:   5  03:48:06  -7.00  -4.62  -265.895424    2             
iter:   6  03:49:09  -7.28  -4.64  -265.895403    2             
iter:   7  03:50:12  -6.98  -4.90  -265.895406    2             
iter:   8  03:51:15  -8.03  -5.01  -265.895409    2             

Converged after 8 iterations.

Dipole moment: (27.003848, 25.092278, -0.595804) |e|*Ang

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

Kinetic:       -618.401171
Potential:     +464.046378
External:        +0.000000
XC:            -122.213126
Entropy (-ST):   -0.554298
Local:          +10.949659
--------------------------
Free energy:   -266.172558
Extrapolated:  -265.895409

Fermi level: -2.81284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08898    0.23514
  0   295     -2.98682    0.21267
  0   296     -2.97375    0.20832
  0   297     -2.83760    0.14040

  1   294     -3.14838    0.24157
  1   295     -3.09909    0.23649
  1   296     -3.04510    0.22768
  1   297     -2.92108    0.18674



Forces in eV/Ang:
  0 Cu    0.00322    0.00110    0.03341
  1 Cu    0.00409   -0.00110    0.04495
  2 Cu   -0.01321   -0.00146    0.04282
  3 Cu   -0.00232    0.00193    0.04810
  4 Cu    0.01685   -0.00689   -0.02428
  5 Cu    0.00834   -0.00536   -0.01781
  6 Cu   -0.00193    0.01360    0.00138
  7 Cu   -0.00112   -0.00627   -0.00852
  8 Cu    0.00214   -0.00259   -0.00102
  9 Cu   -0.01193   -0.00522    0.00096
 10 Cu    0.00304   -0.00543   -0.00355
 11 Cu    0.01520   -0.00755   -0.02790
 12 Cu   -0.00665   -0.00050    0.02623
 13 Cu   -0.00511    0.00120    0.03196
 14 Cu    0.00158   -0.02948    0.06415
 15 Cu   -0.00037    0.00423    0.02381
 16 Cu   -0.00661    0.00126    0.04480
 17 Cu    0.00161    0.01515    0.02961
 18 Cu    0.00009   -0.00176    0.04802
 19 Cu    0.00263    0.00514    0.04548
 20 Cu   -0.00103   -0.01130   -0.02198
 21 Cu    0.00689   -0.00292   -0.01296
 22 Cu   -0.00173   -0.00052   -0.00930
 23 Cu   -0.00090    0.01167    0.00519
 24 Cu    0.00939   -0.00181   -0.00404
 25 Cu    0.00298    0.00133   -0.00131
 26 Cu    0.00313    0.00679   -0.00106
 27 Cu   -0.00488    0.00320    0.00371
 28 Cu    0.00110    0.00576    0.00121
 29 Cu    0.00339    0.00977    0.01400
 30 Cu    0.01107   -0.00029    0.04771
 31 Cu   -0.00045   -0.01138    0.02703
 32 Cu    0.00617    0.00490    0.00319
 33 Cu    0.00021    0.00318   -0.03197
 34 Cu   -0.00253   -0.00191    0.00399
 35 Cu   -0.01109   -0.00185   -0.00518
 36 Cu   -0.02058    0.00318    0.00552
 37 Cu   -0.00409   -0.00414    0.00563
 38 Cu    0.00759    0.00184    0.04846
 39 Cu   -0.00338    0.00317    0.04687
 40 Cu    0.00031   -0.00610   -0.02877
 41 Cu    0.01010   -0.01396   -0.02922
 42 Cu    0.00600    0.00520   -0.02727
 43 Cu   -0.00167    0.00144   -0.00395
 44 Cu   -0.00328    0.00388   -0.00459
 45 Cu    0.00301    0.00348    0.00175
 46 Cu   -0.01215    0.00656    0.01260
 47 Cu   -0.00058    0.00771    0.00152
 48 H     0.00845   -0.01331    0.01147
 49 H     0.05012    0.00729    0.03982
 50 H    -0.03358    0.05454   -0.04795
 51 H    -0.03546   -0.02020   -0.15290
 52 H     0.24384   -0.18074    0.39504
 53 H     0.01580   -0.01134   -0.01089
 54 H    -0.03589    0.01413   -0.00950
 55 H    -0.02564    0.05078   -0.06764
 56 H     0.00642   -0.04480   -0.19391
 57 H    -0.00953   -0.01727    0.00044
 58 H     0.00165   -0.01956   -0.00878
 59 H     0.01238    0.01711   -0.00681
 60 H     0.01134   -0.01160   -0.01145
 61 H     0.00428    0.01229   -0.01406
 62 H     0.01129   -0.00084   -0.00063
 63 H     0.03812    0.08413   -0.03489
 64 H    -0.04605    0.04100   -0.02315
 65 O    -0.04789    0.01177   -0.04268
 66 O    -0.01218   -0.02644   -0.22911
 67 O     0.00513   -0.01420   -0.00342
 68 O    -0.01652    0.11484   -0.12354
 69 O    -0.00731   -0.02270    0.02800
 70 O    -0.00590   -0.01246    0.00649
 71 O     0.00469   -0.02415    0.01022
 72 O    -0.03422   -0.13546   -0.01226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175180    1.482672   14.194960    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462213    3.706452   14.197908    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738488    1.482873   14.196481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015161    3.709697   14.211826    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319227    4.439727   16.295527    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030515    2.215939   16.299113    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732286    4.433904   16.410495    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461918    2.218501   16.302317    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738870    5.915511   14.207682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022819    8.148556   14.196157    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305276    5.925478   14.200668    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590948    8.154381   14.190806    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603013    6.668267   16.288355    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313189    8.894634   16.290662    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027571    6.663601   16.294914    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304565    1.481006   14.194903    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598204    3.706152   14.199635    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181634    4.441129   16.295080    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600312    2.214221   16.281578    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173063    5.926247   14.196598    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455298    8.145397   14.191998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741037    8.891353   16.272669    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458749    6.665027   16.300644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172828    8.892894   16.271368    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283529    1.251568   20.055243    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096225    2.108000   19.075385    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830186    2.162179   20.880410    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859364    4.307554   19.906145    ( 0.0000,  0.0000,  0.0000)
  52 H      3.657342    4.249834   18.105293    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640982    3.578472   20.082859    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984346    4.671867   19.010321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.468115    1.371902   20.789303    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234725    3.430019   20.095475    ( 0.0000,  0.0000,  0.0000)
  57 H      0.463224    5.916329   20.772079    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778897    6.686806   20.975862    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802971    8.739386   20.044756    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003693    8.881848   19.030596    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640378    7.875078   20.434258    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977476    8.521408   18.968053    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717795    5.716254   20.423192    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628451    7.297374   20.544953    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456862    2.127744   19.999857    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826539    4.263830   19.590818    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107827    8.727835   19.928446    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847847    2.266968   21.041381    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080374    6.788864   21.074726    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823900    8.778648   19.997935    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126791    4.468812   19.970861    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156821    6.504369   20.844565    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:53:15  -5.41   +inf  -265.896082    2             
iter:   2  03:54:18  -6.65  -4.09  -265.895813    2             
iter:   3  03:55:21  -6.17  -4.27  -265.895665    2             
iter:   4  03:56:24  -6.92  -4.50  -265.895676    2             
iter:   5  03:57:28  -7.18  -4.60  -265.895675    2             
iter:   6  03:58:31  -7.47  -4.76  -265.895659    2             

Converged after 6 iterations.

Dipole moment: (27.012857, 25.120736, -0.595428) |e|*Ang

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

Kinetic:       -618.390922
Potential:     +464.034514
External:        +0.000000
XC:            -122.211750
Entropy (-ST):   -0.554292
Local:          +10.949645
--------------------------
Free energy:   -266.172805
Extrapolated:  -265.895659

Fermi level: -2.81226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08837    0.23513
  0   295     -2.98634    0.21270
  0   296     -2.97319    0.20833
  0   297     -2.83715    0.14048

  1   294     -3.14785    0.24157
  1   295     -3.09848    0.23649
  1   296     -3.04458    0.22770
  1   297     -2.92051    0.18674



Forces in eV/Ang:
  0 Cu    0.00324    0.00117    0.03407
  1 Cu    0.00418   -0.00164    0.04552
  2 Cu   -0.01347   -0.00143    0.04330
  3 Cu   -0.00245    0.00147    0.04879
  4 Cu    0.01647   -0.00737   -0.02499
  5 Cu    0.00830   -0.00551   -0.01832
  6 Cu   -0.00158    0.01290    0.00018
  7 Cu   -0.00112   -0.00645   -0.00920
  8 Cu    0.00237   -0.00159   -0.00021
  9 Cu   -0.00921   -0.00328    0.00506
 10 Cu    0.00235   -0.00426   -0.00181
 11 Cu    0.01192   -0.00599   -0.02124
 12 Cu   -0.00849   -0.00048    0.02515
 13 Cu   -0.00574    0.00404    0.03033
 14 Cu    0.00024   -0.02749    0.07287
 15 Cu   -0.00031    0.00613    0.02263
 16 Cu   -0.00655    0.00122    0.04532
 17 Cu    0.00166    0.01579    0.03026
 18 Cu    0.00000   -0.00176    0.04873
 19 Cu    0.00272    0.00569    0.04617
 20 Cu   -0.00088   -0.01102   -0.02263
 21 Cu    0.00672   -0.00237   -0.01351
 22 Cu   -0.00140   -0.00039   -0.00937
 23 Cu   -0.00136    0.00845    0.00914
 24 Cu    0.00745   -0.00195   -0.00290
 25 Cu    0.00207    0.00073    0.00076
 26 Cu    0.00322    0.00563   -0.00085
 27 Cu   -0.00430    0.00138    0.00435
 28 Cu    0.00026    0.00555    0.00133
 29 Cu    0.00068    0.00614    0.01326
 30 Cu    0.01130   -0.00025    0.04809
 31 Cu   -0.00043   -0.01203    0.02753
 32 Cu    0.00634    0.00459    0.00239
 33 Cu    0.00022    0.00271   -0.03263
 34 Cu   -0.00276   -0.00108    0.00457
 35 Cu   -0.01017   -0.00132   -0.00306
 36 Cu   -0.01850    0.00296    0.00531
 37 Cu   -0.00366   -0.00159    0.00584
 38 Cu    0.00760    0.00181    0.04919
 39 Cu   -0.00352    0.00364    0.04772
 40 Cu    0.00054   -0.00595   -0.02904
 41 Cu    0.00995   -0.01344   -0.02958
 42 Cu    0.00604    0.00549   -0.02729
 43 Cu   -0.00082    0.00106   -0.00207
 44 Cu   -0.00231    0.00325   -0.00336
 45 Cu    0.00211    0.00272    0.00186
 46 Cu   -0.00986    0.00355    0.01149
 47 Cu    0.00028    0.00718    0.00146
 48 H     0.01317   -0.02146    0.01275
 49 H     0.05739    0.00720    0.05845
 50 H    -0.03785    0.05530   -0.04807
 51 H    -0.04511   -0.01850   -0.14950
 52 H     0.24559   -0.18051    0.39198
 53 H     0.01804   -0.00655   -0.01084
 54 H    -0.03690    0.01550   -0.01412
 55 H    -0.02898    0.04376   -0.07018
 56 H     0.00878   -0.04699   -0.19446
 57 H    -0.00821   -0.02043   -0.00005
 58 H    -0.00180   -0.01910   -0.00818
 59 H     0.01518    0.01531   -0.00732
 60 H     0.01222   -0.01184   -0.01608
 61 H     0.00544    0.01279   -0.01413
 62 H     0.01160   -0.00151    0.00002
 63 H     0.04935    0.10425   -0.02433
 64 H    -0.05634    0.05713   -0.02903
 65 O    -0.05801    0.01965   -0.06107
 66 O    -0.01381   -0.02816   -0.23760
 67 O     0.00464   -0.01592   -0.00405
 68 O    -0.01110    0.11739   -0.11903
 69 O    -0.00734   -0.02010    0.02592
 70 O    -0.00851   -0.01084    0.00999
 71 O     0.00528   -0.02808    0.01082
 72 O    -0.03560   -0.16889   -0.01739

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175274    1.482571   14.194909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461917    3.706250   14.197496    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738603    1.482768   14.196371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015573    3.709523   14.211032    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319445    4.439680   16.295753    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030644    2.215818   16.299367    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732522    4.433593   16.409224    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462031    2.218510   16.302575    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738939    5.915893   14.207386    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023057    8.148534   14.196032    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305380    5.925475   14.200608    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591068    8.154468   14.190755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603021    6.668286   16.288336    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313323    8.894709   16.290599    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027834    6.663892   16.295044    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304626    1.480907   14.194875    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598163    3.706085   14.199542    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181547    4.441139   16.295285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600351    2.214096   16.281552    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173116    5.926222   14.196538    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455301    8.145435   14.191900    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741210    8.891426   16.272621    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458655    6.665214   16.300834    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172942    8.893012   16.271323    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283646    1.251492   20.055253    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096283    2.107934   19.075516    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830366    2.161916   20.880555    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859613    4.307244   19.906011    ( 0.0000,  0.0000,  0.0000)
  52 H      3.656667    4.249036   18.105983    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640608    3.578271   20.082795    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984446    4.671878   19.010574    ( 0.0000,  0.0000,  0.0000)
  55 H      4.468352    1.371721   20.789138    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234617    3.429687   20.095467    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462923    5.916229   20.772086    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778789    6.686617   20.975683    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802850    8.739499   20.044620    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003792    8.881865   19.030650    ( 0.0000,  0.0000,  0.0000)
  61 H      0.640137    7.874836   20.434276    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977542    8.521130   18.968054    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717693    5.716214   20.422950    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628177    7.297125   20.544888    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456717    2.127505   19.999933    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826690    4.263730   19.590734    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107831    8.727482   19.928445    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847919    2.267050   21.040572    ( 0.0000,  0.0000,  0.0000)
  69 O      0.080147    6.788631   21.075127    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823809    8.777760   19.997846    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126334    4.468755   19.971191    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156648    6.503871   20.844482    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:02:36  -5.54   +inf  -265.896487    2             
iter:   2  04:03:39  -6.22  -4.00  -265.896368    2             
iter:   3  04:04:42  -6.94  -4.10  -265.896207    2             
iter:   4  04:05:45  -6.35  -4.34  -265.896141    2             
iter:   5  04:06:49  -7.46  -4.69  -265.896143    2             

Converged after 5 iterations.

Dipole moment: (27.019916, 25.153547, -0.594799) |e|*Ang

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

Kinetic:       -618.336514
Potential:     +463.985372
External:        +0.000000
XC:            -122.217988
Entropy (-ST):   -0.554273
Local:          +10.950123
--------------------------
Free energy:   -266.173280
Extrapolated:  -265.896143

Fermi level: -2.81172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08778    0.23513
  0   295     -2.98597    0.21275
  0   296     -2.97271    0.20835
  0   297     -2.83678    0.14058

  1   294     -3.14732    0.24158
  1   295     -3.09791    0.23648
  1   296     -3.04412    0.22771
  1   297     -2.91991    0.18671



Forces in eV/Ang:
  0 Cu    0.00317    0.00117    0.03395
  1 Cu    0.00405   -0.00169    0.04551
  2 Cu   -0.01337   -0.00151    0.04307
  3 Cu   -0.00243    0.00141    0.04866
  4 Cu    0.01660   -0.00735   -0.02489
  5 Cu    0.00828   -0.00527   -0.01790
  6 Cu   -0.00162    0.01299    0.00057
  7 Cu   -0.00104   -0.00598   -0.00859
  8 Cu    0.00177   -0.00087   -0.00099
  9 Cu   -0.00644   -0.00171    0.00605
 10 Cu    0.00194   -0.00285   -0.00185
 11 Cu    0.00905   -0.00487   -0.01797
 12 Cu   -0.00832    0.00021    0.02088
 13 Cu   -0.00620    0.00355    0.02688
 14 Cu   -0.00217   -0.02662    0.08359
 15 Cu   -0.00069    0.00558    0.02020
 16 Cu   -0.00658    0.00127    0.04541
 17 Cu    0.00175    0.01582    0.03006
 18 Cu   -0.00004   -0.00173    0.04886
 19 Cu    0.00263    0.00580    0.04610
 20 Cu   -0.00106   -0.01126   -0.02196
 21 Cu    0.00692   -0.00247   -0.01309
 22 Cu   -0.00164   -0.00121   -0.00831
 23 Cu   -0.00136    0.00515    0.00916
 24 Cu    0.00639   -0.00155   -0.00302
 25 Cu    0.00145    0.00033    0.00032
 26 Cu    0.00267    0.00477   -0.00099
 27 Cu   -0.00397    0.00189    0.00412
 28 Cu   -0.00026    0.00434    0.00129
 29 Cu    0.00015    0.00621    0.01107
 30 Cu    0.01129   -0.00038    0.04780
 31 Cu   -0.00033   -0.01209    0.02732
 32 Cu    0.00645    0.00460    0.00301
 33 Cu    0.00014    0.00274   -0.03221
 34 Cu   -0.00274   -0.00054    0.00343
 35 Cu   -0.00969   -0.00095   -0.00412
 36 Cu   -0.01778    0.00294    0.00220
 37 Cu   -0.00312   -0.00098    0.00414
 38 Cu    0.00768    0.00186    0.04915
 39 Cu   -0.00353    0.00376    0.04766
 40 Cu    0.00099   -0.00601   -0.02842
 41 Cu    0.00999   -0.01335   -0.02910
 42 Cu    0.00627    0.00544   -0.02681
 43 Cu   -0.00098    0.00091   -0.00244
 44 Cu   -0.00189    0.00310   -0.00382
 45 Cu    0.00172    0.00243    0.00199
 46 Cu   -0.00957    0.00337    0.00937
 47 Cu   -0.00009    0.00588    0.00141
 48 H     0.01250   -0.02236    0.01206
 49 H     0.05504    0.00674    0.05438
 50 H    -0.03732    0.05618   -0.04930
 51 H    -0.04798   -0.01739   -0.14784
 52 H     0.24780   -0.18072    0.39054
 53 H     0.01729   -0.00561   -0.01007
 54 H    -0.03746    0.01573   -0.01343
 55 H    -0.02837    0.04487   -0.07072
 56 H     0.01154   -0.04835   -0.19542
 57 H    -0.00818   -0.02229    0.00038
 58 H    -0.00405   -0.02009   -0.00749
 59 H     0.01436    0.01287   -0.00744
 60 H     0.01237   -0.01268   -0.01675
 61 H     0.00636    0.01276   -0.01400
 62 H     0.01165   -0.00289   -0.00103
 63 H     0.04552    0.09426   -0.02876
 64 H    -0.05383    0.04985   -0.02761
 65 O    -0.06160    0.02241   -0.06882
 66 O    -0.02395   -0.03229   -0.25384
 67 O     0.00425   -0.01679   -0.00390
 68 O    -0.01045    0.11766   -0.11527
 69 O    -0.00873   -0.01903    0.02378
 70 O    -0.00632   -0.01309    0.01220
 71 O     0.00564   -0.02651    0.00851
 72 O    -0.03834   -0.17887   -0.01953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175379    1.482464   14.194854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461610    3.706036   14.197053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738728    1.482662   14.196257    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016010    3.709338   14.210182    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319683    4.439629   16.295981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030788    2.215691   16.299629    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732775    4.433255   16.407870    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462159    2.218527   16.302849    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739016    5.916292   14.207072    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023315    8.148511   14.195896    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305490    5.925468   14.200548    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591201    8.154558   14.190699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603034    6.668307   16.288312    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313473    8.894788   16.290529    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028118    6.664204   16.295173    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304695    1.480800   14.194841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598124    3.706014   14.199443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181468    4.441148   16.295499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600400    2.213965   16.281519    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173178    5.926192   14.196479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455311    8.145475   14.191794    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741399    8.891505   16.272564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458562    6.665412   16.301030    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173071    8.893137   16.271271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283831    1.251312   20.055274    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096431    2.107858   19.075891    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830515    2.161624   20.880715    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859793    4.306916   19.905913    ( 0.0000,  0.0000,  0.0000)
  52 H      3.655887    4.248141   18.106695    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640212    3.578097   20.082725    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984543    4.671906   19.010804    ( 0.0000,  0.0000,  0.0000)
  55 H      4.468587    1.371429   20.788920    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234525    3.429300   20.095462    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462598    5.916084   20.772090    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778631    6.686408   20.975487    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802748    8.739606   20.044462    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003911    8.881881   19.030662    ( 0.0000,  0.0000,  0.0000)
  61 H      0.639876    7.874565   20.434298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977620    8.520808   18.968067    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717722    5.716416   20.422819    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627739    7.297034   20.544743    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456396    2.127345   19.999737    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826877    4.263596   19.590561    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107829    8.727058   19.928430    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848094    2.267194   21.039705    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079890    6.788398   21.075563    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823661    8.776764   19.997793    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125812    4.468634   19.971597    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156427    6.502755   20.844303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:37  -5.31   +inf  -265.897247    2             
iter:   2  04:12:41  -6.35  -4.10  -265.896979    2             
iter:   3  04:13:44  -6.84  -4.16  -265.896845    2             
iter:   4  04:14:47  -6.13  -4.37  -265.896756    2             
iter:   5  04:15:50  -7.22  -4.66  -265.896749    2             
iter:   6  04:16:54  -7.45  -4.72  -265.896737    2             

Converged after 6 iterations.

Dipole moment: (27.026600, 25.191840, -0.592534) |e|*Ang

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

Kinetic:       -618.319720
Potential:     +463.970267
External:        +0.000000
XC:            -122.220456
Entropy (-ST):   -0.554281
Local:          +10.950314
--------------------------
Free energy:   -266.173877
Extrapolated:  -265.896737

Fermi level: -2.80986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08590    0.23512
  0   295     -2.98426    0.21280
  0   296     -2.97092    0.20837
  0   297     -2.83505    0.14066

  1   294     -3.14552    0.24158
  1   295     -3.09602    0.23648
  1   296     -3.04234    0.22773
  1   297     -2.91810    0.18674



Forces in eV/Ang:
  0 Cu    0.00334    0.00123    0.03426
  1 Cu    0.00425   -0.00135    0.04569
  2 Cu   -0.01350   -0.00142    0.04365
  3 Cu   -0.00241    0.00176    0.04887
  4 Cu    0.01624   -0.00815   -0.02760
  5 Cu    0.00826   -0.00532   -0.01908
  6 Cu   -0.00015    0.01175   -0.00255
  7 Cu   -0.00060   -0.00630   -0.00989
  8 Cu    0.00157   -0.00061    0.00068
  9 Cu   -0.00523   -0.00155    0.00866
 10 Cu    0.00202   -0.00311    0.00028
 11 Cu    0.00776   -0.00476   -0.01308
 12 Cu   -0.01051    0.00014    0.01814
 13 Cu   -0.00652    0.00432    0.02428
 14 Cu   -0.00268   -0.02481    0.08698
 15 Cu   -0.00036    0.00544    0.01896
 16 Cu   -0.00655    0.00117    0.04544
 17 Cu    0.00155    0.01548    0.03048
 18 Cu    0.00012   -0.00181    0.04859
 19 Cu    0.00279    0.00540    0.04620
 20 Cu   -0.00026   -0.01112   -0.02317
 21 Cu    0.00728   -0.00161   -0.01608
 22 Cu   -0.00139   -0.00054   -0.00994
 23 Cu   -0.00125    0.00365    0.01263
 24 Cu    0.00621   -0.00050   -0.00161
 25 Cu    0.00204    0.00074    0.00205
 26 Cu    0.00277    0.00452   -0.00041
 27 Cu   -0.00338    0.00300    0.00300
 28 Cu    0.00006    0.00438    0.00043
 29 Cu   -0.00178    0.00436    0.01000
 30 Cu    0.01123   -0.00023    0.04857
 31 Cu   -0.00056   -0.01165    0.02784
 32 Cu    0.00627    0.00489    0.00212
 33 Cu   -0.00091    0.00197   -0.03449
 34 Cu   -0.00233   -0.00076    0.00480
 35 Cu   -0.00901   -0.00160   -0.00172
 36 Cu   -0.01548    0.00295    0.00146
 37 Cu   -0.00242   -0.00137    0.00126
 38 Cu    0.00747    0.00175    0.04932
 39 Cu   -0.00348    0.00333    0.04773
 40 Cu    0.00024   -0.00609   -0.02949
 41 Cu    0.01023   -0.01264   -0.03118
 42 Cu    0.00583    0.00565   -0.02902
 43 Cu   -0.00139    0.00130   -0.00078
 44 Cu   -0.00153    0.00380   -0.00188
 45 Cu    0.00140    0.00218    0.00117
 46 Cu   -0.00745    0.00212    0.00852
 47 Cu    0.00041    0.00603    0.00049
 48 H     0.00721   -0.01563    0.01052
 49 H     0.04404    0.00571    0.02591
 50 H    -0.03125    0.05804   -0.05215
 51 H    -0.04985   -0.01453   -0.14710
 52 H     0.25047   -0.17969    0.38867
 53 H     0.01737   -0.00673   -0.00939
 54 H    -0.03722    0.01459   -0.01028
 55 H    -0.02784    0.05108   -0.06856
 56 H     0.01422   -0.04631   -0.19894
 57 H    -0.00689   -0.02143    0.00106
 58 H    -0.00504   -0.01969   -0.00605
 59 H     0.01117    0.01012   -0.00676
 60 H     0.01141   -0.01393   -0.01410
 61 H     0.00731    0.01237   -0.01307
 62 H     0.01072   -0.00288   -0.00413
 63 H     0.02644    0.05672   -0.04771
 64 H    -0.03463    0.02294   -0.01712
 65 O    -0.04138    0.01407   -0.03751
 66 O    -0.02358   -0.03517   -0.24652
 67 O     0.00065   -0.01044    0.00113
 68 O    -0.02126    0.10542   -0.10550
 69 O    -0.00632   -0.01184    0.02081
 70 O    -0.00106   -0.00722    0.01390
 71 O     0.01426   -0.03124    0.00514
 72 O    -0.03391   -0.10487   -0.00712

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175508    1.482340   14.194796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461262    3.705787   14.196538    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738879    1.482544   14.196135    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016520    3.709120   14.209192    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319965    4.439568   16.296224    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030965    2.215547   16.299919    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733075    4.432853   16.406281    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462321    2.218554   16.303169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739113    5.916751   14.206718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023624    8.148490   14.195737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305622    5.925457   14.200489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591366    8.154661   14.190632    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603059    6.668339   16.288275    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313661    8.894882   16.290437    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028453    6.664569   16.295308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304782    1.480671   14.194804    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598086    3.705927   14.199338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181401    4.441158   16.295747    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600468    2.213811   16.281460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173256    5.926155   14.196422    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455330    8.145524   14.191678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741627    8.891597   16.272483    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458469    6.665639   16.301252    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173233    8.893285   16.271201    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284094    1.251018   20.055303    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096649    2.107756   19.076466    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830675    2.161273   20.880893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859900    4.306542   19.905848    ( 0.0000,  0.0000,  0.0000)
  52 H      3.654901    4.247024   18.107513    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639748    3.577932   20.082642    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984647    4.671953   19.011046    ( 0.0000,  0.0000,  0.0000)
  55 H      4.468849    1.371001   20.788617    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234458    3.428810   20.095437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.462212    5.915872   20.772094    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778390    6.686152   20.975257    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802639    8.739703   20.044259    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004063    8.881890   19.030636    ( 0.0000,  0.0000,  0.0000)
  61 H      0.639564    7.874224   20.434329    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977716    8.520397   18.968080    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717817    5.716745   20.422711    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627148    7.296987   20.544535    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455928    2.127220   19.999346    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827128    4.263393   19.590296    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107802    8.726532   19.928421    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848359    2.267369   21.038707    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079578    6.788169   21.076075    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823453    8.775550   19.997783    ( 0.0000,  0.0000,  0.0000)
  71 O      1.125197    4.468402   19.972123    ( 0.0000,  0.0000,  0.0000)
  72 O      5.156147    6.501134   20.844049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:20:40  -5.38   +inf  -265.897520    2             
iter:   2  04:21:43  -6.72  -4.07  -265.897388    2             
iter:   3  04:22:46  -6.66  -4.17  -265.897352    2             
iter:   4  04:23:49  -6.08  -4.20  -265.897257    2             
iter:   5  04:24:52  -6.95  -4.39  -265.897241    2             
iter:   6  04:25:56  -6.71  -4.62  -265.897247    2             
iter:   7  04:26:59  -8.02  -4.73  -265.897241    2             

Converged after 7 iterations.

Dipole moment: (27.032813, 25.237750, -0.591607) |e|*Ang

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

Kinetic:       -618.462402
Potential:     +464.100131
External:        +0.000000
XC:            -122.206996
Entropy (-ST):   -0.554259
Local:          +10.949155
--------------------------
Free energy:   -266.174371
Extrapolated:  -265.897241

Fermi level: -2.80869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08484    0.23514
  0   295     -2.98323    0.21284
  0   296     -2.96972    0.20837
  0   297     -2.83403    0.14076

  1   294     -3.14434    0.24158
  1   295     -3.09488    0.23648
  1   296     -3.04127    0.22775
  1   297     -2.91683    0.18669



Forces in eV/Ang:
  0 Cu    0.00308    0.00112    0.03534
  1 Cu    0.00392   -0.00157    0.04716
  2 Cu   -0.01340   -0.00162    0.04367
  3 Cu   -0.00230    0.00147    0.05023
  4 Cu    0.01587   -0.00758   -0.02892
  5 Cu    0.00878   -0.00541   -0.01999
  6 Cu   -0.00021    0.01179   -0.00413
  7 Cu   -0.00120   -0.00632   -0.01088
  8 Cu    0.00207    0.00105    0.00209
  9 Cu   -0.00288    0.00071    0.01181
 10 Cu    0.00149   -0.00216    0.00190
 11 Cu    0.00495   -0.00284   -0.00720
 12 Cu   -0.01127    0.00060    0.01937
 13 Cu   -0.00688    0.00626    0.02568
 14 Cu   -0.00392   -0.02263    0.10033
 15 Cu   -0.00040    0.00648    0.02100
 16 Cu   -0.00690    0.00115    0.04722
 17 Cu    0.00179    0.01623    0.03109
 18 Cu   -0.00008   -0.00162    0.05124
 19 Cu    0.00244    0.00576    0.04784
 20 Cu   -0.00055   -0.01180   -0.02383
 21 Cu    0.00619   -0.00118   -0.01695
 22 Cu   -0.00101   -0.00044   -0.00964
 23 Cu   -0.00162    0.00050    0.01541
 24 Cu    0.00404   -0.00118   -0.00007
 25 Cu    0.00183   -0.00011    0.00389
 26 Cu    0.00303    0.00222    0.00070
 27 Cu   -0.00274    0.00130    0.00645
 28 Cu   -0.00106    0.00374    0.00398
 29 Cu   -0.00372    0.00126    0.01219
 30 Cu    0.01139   -0.00037    0.04857
 31 Cu   -0.00035   -0.01234    0.02871
 32 Cu    0.00662    0.00488    0.00105
 33 Cu   -0.00037    0.00223   -0.03522
 34 Cu   -0.00260    0.00068    0.00591
 35 Cu   -0.00798   -0.00043    0.00082
 36 Cu   -0.01444    0.00311    0.00366
 37 Cu   -0.00168    0.00145    0.00400
 38 Cu    0.00802    0.00177    0.05099
 39 Cu   -0.00339    0.00380    0.04936
 40 Cu    0.00124   -0.00681   -0.03000
 41 Cu    0.00992   -0.01318   -0.03184
 42 Cu    0.00677    0.00590   -0.02908
 43 Cu   -0.00097    0.00061    0.00108
 44 Cu   -0.00007    0.00256   -0.00037
 45 Cu    0.00089    0.00140    0.00503
 46 Cu   -0.00562   -0.00035    0.01022
 47 Cu    0.00166    0.00530    0.00409
 48 H    -0.00287   -0.00202    0.00814
 49 H     0.02602    0.00409   -0.01956
 50 H    -0.02142    0.05947   -0.05595
 51 H    -0.04414   -0.01275   -0.14878
 52 H     0.25387   -0.17942    0.39043
 53 H     0.01398   -0.01197   -0.00820
 54 H    -0.03655    0.01240   -0.00165
 55 H    -0.02400    0.06385   -0.06508
 56 H     0.01686   -0.04429   -0.20308
 57 H    -0.00763   -0.01854    0.00295
 58 H    -0.00465   -0.02067   -0.00459
 59 H     0.00532    0.00667   -0.00585
 60 H     0.00981   -0.01606   -0.00616
 61 H     0.00786    0.01140   -0.01194
 62 H     0.00998   -0.00353   -0.00684
 63 H    -0.00382   -0.00107   -0.07799
 64 H    -0.00684   -0.01964   -0.00136
 65 O    -0.00923   -0.00215    0.01305
 66 O    -0.03892   -0.04076   -0.25965
 67 O    -0.00051   -0.00496    0.00395
 68 O    -0.03925    0.08818   -0.09949
 69 O    -0.00664   -0.01226    0.01570
 70 O     0.00972   -0.00335    0.00698
 71 O     0.02188   -0.02371   -0.00758
 72 O    -0.02989    0.00384    0.00989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175671    1.482204   14.194743    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460874    3.705504   14.195946    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739063    1.482414   14.196014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017111    3.708870   14.208054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320302    4.439497   16.296495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031185    2.215393   16.300255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733433    4.432383   16.404461    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462530    2.218604   16.303566    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739235    5.917268   14.206328    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023989    8.148469   14.195560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305783    5.925438   14.200443    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591574    8.154766   14.190559    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603105    6.668376   16.288243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313894    8.894990   16.290340    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028843    6.664986   16.295466    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304893    1.480522   14.194769    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598059    3.705827   14.199241    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181363    4.441170   16.296057    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600570    2.213645   16.281386    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173359    5.926106   14.196382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455372    8.145578   14.191557    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741903    8.891701   16.272396    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458390    6.665891   16.301522    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173450    8.893459   16.271131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284398    1.250660   20.055327    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096841    2.107609   19.077019    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830914    2.160844   20.881067    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859952    4.306120   19.905835    ( 0.0000,  0.0000,  0.0000)
  52 H      3.653619    4.245620   18.108437    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639172    3.577745   20.082549    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984762    4.672013   19.011359    ( 0.0000,  0.0000,  0.0000)
  55 H      4.469175    1.370462   20.788219    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234446    3.428198   20.095376    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461740    5.915592   20.772110    ( 0.0000,  0.0000,  0.0000)
  58 H      6.778037    6.685828   20.974989    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802485    8.739761   20.044005    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004248    8.881876   19.030612    ( 0.0000,  0.0000,  0.0000)
  61 H      0.639185    7.873780   20.434383    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977830    8.519858   18.968076    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717804    5.716864   20.422444    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626531    7.296723   20.544348    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455474    2.127037   19.999019    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827367    4.263065   19.589851    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107735    8.725903   19.928441    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848635    2.267462   21.037568    ( 0.0000,  0.0000,  0.0000)
  69 O      0.079192    6.787943   21.076653    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823232    8.774068   19.997786    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124505    4.468071   19.972728    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155818    6.499544   20.843807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:30:01  -5.02   +inf  -265.900118    3             
iter:   2  04:31:04  -5.08  -3.48  -265.899449    3             
iter:   3  04:32:08  -5.89  -3.60  -265.897612    2             
iter:   4  04:33:11  -6.21  -4.14  -265.897499    2             
iter:   5  04:34:14  -6.74  -4.41  -265.897511    2             
iter:   6  04:35:18  -7.18  -4.51  -265.897490    2             
iter:   7  04:36:21  -6.91  -4.69  -265.897487    2             
iter:   8  04:37:24  -7.79  -4.84  -265.897487    2             

Converged after 8 iterations.

Dipole moment: (27.038764, 25.295378, -0.588533) |e|*Ang

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

Kinetic:       -618.413142
Potential:     +464.054146
External:        +0.000000
XC:            -122.208027
Entropy (-ST):   -0.554253
Local:          +10.946663
--------------------------
Free energy:   -266.174614
Extrapolated:  -265.897487

Fermi level: -2.80678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08296    0.23514
  0   295     -2.98161    0.21294
  0   296     -2.96791    0.20840
  0   297     -2.83233    0.14089

  1   294     -3.14247    0.24158
  1   295     -3.09294    0.23648
  1   296     -3.03945    0.22777
  1   297     -2.91484    0.18665



Forces in eV/Ang:
  0 Cu    0.00351    0.00108    0.03372
  1 Cu    0.00417   -0.00053    0.04461
  2 Cu   -0.01326   -0.00161    0.04361
  3 Cu   -0.00223    0.00266    0.04793
  4 Cu    0.01580   -0.00886   -0.03070
  5 Cu    0.00813   -0.00515   -0.02028
  6 Cu    0.00182    0.01075   -0.00641
  7 Cu    0.00014   -0.00630   -0.01107
  8 Cu    0.00061    0.00044    0.00176
  9 Cu    0.00057    0.00124    0.01428
 10 Cu    0.00155   -0.00099    0.00266
 11 Cu    0.00186   -0.00247   -0.00138
 12 Cu   -0.01412   -0.00032    0.01482
 13 Cu   -0.00585    0.00644    0.02122
 14 Cu   -0.00494   -0.02130    0.10650
 15 Cu   -0.00099    0.00561    0.01732
 16 Cu   -0.00647    0.00154    0.04426
 17 Cu    0.00139    0.01419    0.03039
 18 Cu    0.00021   -0.00154    0.04689
 19 Cu    0.00279    0.00440    0.04520
 20 Cu    0.00076   -0.01167   -0.02414
 21 Cu    0.00832   -0.00034   -0.01917
 22 Cu   -0.00136   -0.00046   -0.01130
 23 Cu   -0.00097   -0.00311    0.01762
 24 Cu    0.00497    0.00060   -0.00050
 25 Cu    0.00154    0.00070    0.00317
 26 Cu    0.00212    0.00291    0.00002
 27 Cu   -0.00258    0.00432    0.00433
 28 Cu    0.00113    0.00426    0.00296
 29 Cu   -0.00484   -0.00017    0.00841
 30 Cu    0.01083   -0.00050    0.04863
 31 Cu   -0.00067   -0.01038    0.02749
 32 Cu    0.00625    0.00489    0.00141
 33 Cu   -0.00229    0.00147   -0.03728
 34 Cu   -0.00176   -0.00033    0.00525
 35 Cu   -0.00766   -0.00145   -0.00036
 36 Cu   -0.01193    0.00198   -0.00002
 37 Cu   -0.00187   -0.00052    0.00302
 38 Cu    0.00730    0.00206    0.04833
 39 Cu   -0.00333    0.00228    0.04672
 40 Cu   -0.00042   -0.00668   -0.03033
 41 Cu    0.01072   -0.01193   -0.03333
 42 Cu    0.00526    0.00603   -0.03111
 43 Cu   -0.00170    0.00156    0.00032
 44 Cu   -0.00088    0.00383   -0.00057
 45 Cu    0.00056    0.00198    0.00290
 46 Cu   -0.00407   -0.00080    0.00665
 47 Cu   -0.00079    0.00539    0.00307
 48 H    -0.01353    0.01197    0.00546
 49 H     0.00944    0.00232   -0.06140
 50 H    -0.01316    0.06122   -0.05979
 51 H    -0.03532   -0.01130   -0.15115
 52 H     0.25795   -0.17911    0.38930
 53 H     0.00908   -0.01959   -0.00664
 54 H    -0.03620    0.00986    0.00792
 55 H    -0.01999    0.07668   -0.06172
 56 H     0.01968   -0.04220   -0.20749
 57 H    -0.00935   -0.01352    0.00596
 58 H    -0.00319   -0.02148   -0.00285
 59 H    -0.00005    0.00287   -0.00482
 60 H     0.00795   -0.01856    0.00363
 61 H     0.00828    0.01054   -0.01083
 62 H     0.00931   -0.00382   -0.00815
 63 H    -0.02875   -0.04999   -0.10346
 64 H     0.01640   -0.05583    0.01187
 65 O     0.02048   -0.01736    0.05899
 66 O    -0.05680   -0.04480   -0.25462
 67 O    -0.00072   -0.00065    0.00499
 68 O    -0.05532    0.07268   -0.09373
 69 O    -0.00776   -0.01763    0.00959
 70 O     0.01900    0.00149   -0.00248
 71 O     0.02993   -0.01257   -0.02031
 72 O    -0.02588    0.09179    0.02438

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175863    1.482051   14.194696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460468    3.705189   14.195289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739283    1.482284   14.195901    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017767    3.708588   14.206799    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320683    4.439410   16.296763    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031462    2.215229   16.300611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733850    4.431846   16.402434    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462789    2.218674   16.304023    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739388    5.917821   14.205918    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024421    8.148462   14.195359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305973    5.925414   14.200408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591826    8.154878   14.190473    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603177    6.668441   16.288201    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314194    8.895119   16.290232    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029287    6.665450   16.295619    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305037    1.480343   14.194733    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598047    3.705704   14.199147    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181380    4.441176   16.296411    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600708    2.213452   16.281289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173482    5.926049   14.196355    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455435    8.145645   14.191433    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742230    8.891824   16.272287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458341    6.666165   16.301818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.173709    8.893662   16.271054    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284671    1.250329   20.055324    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096883    2.107396   19.077242    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831301    2.160337   20.881196    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860002    4.305656   19.905865    ( 0.0000,  0.0000,  0.0000)
  52 H      3.652010    4.243883   18.109457    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638441    3.577476   20.082458    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984885    4.672071   19.011817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.469604    1.369886   20.787727    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234524    3.427466   20.095237    ( 0.0000,  0.0000,  0.0000)
  57 H      0.461159    5.915274   20.772165    ( 0.0000,  0.0000,  0.0000)
  58 H      6.777565    6.685422   20.974692    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802239    8.739743   20.043697    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004454    8.881813   19.030659    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638734    7.873210   20.434470    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977961    8.519171   18.968042    ( 0.0000,  0.0000,  0.0000)
  63 H      4.717485    5.716382   20.421809    ( 0.0000,  0.0000,  0.0000)
  64 H      4.626057    7.295941   20.544283    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455258    2.126677   19.999101    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827455    4.262568   19.589248    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107620    8.725188   19.928501    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848807    2.267346   21.036297    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078716    6.787679   21.077257    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823063    8.772318   19.997731    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123790    4.467712   19.973323    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155464    6.498636   20.843684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:39:24  -5.02   +inf  -265.898730    3             
iter:   2  04:40:27  -6.10  -3.90  -265.898171    3             
iter:   3  04:41:30  -6.48  -4.05  -265.897955    2             
iter:   4  04:42:33  -6.25  -4.23  -265.897840    2             
iter:   5  04:43:37  -6.41  -4.44  -265.897857    2             
iter:   6  04:44:40  -7.37  -4.62  -265.897830    2             
iter:   7  04:45:43  -6.82  -4.76  -265.897827    2             
iter:   8  04:46:46  -8.17  -4.84  -265.897829    2             

Converged after 8 iterations.

Dipole moment: (27.050619, 25.360691, -0.586699) |e|*Ang

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

Kinetic:       -618.473419
Potential:     +464.100563
External:        +0.000000
XC:            -122.191136
Entropy (-ST):   -0.554236
Local:          +10.943281
--------------------------
Free energy:   -266.174947
Extrapolated:  -265.897829

Fermi level: -2.80477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08078    0.23512
  0   295     -2.97973    0.21298
  0   296     -2.96600    0.20843
  0   297     -2.83051    0.14100

  1   294     -3.14047    0.24158
  1   295     -3.09083    0.23647
  1   296     -3.03755    0.22779
  1   297     -2.91281    0.18664



Forces in eV/Ang:
  0 Cu    0.00316    0.00135    0.03566
  1 Cu    0.00397   -0.00167    0.04728
  2 Cu   -0.01345   -0.00150    0.04406
  3 Cu   -0.00229    0.00140    0.05038
  4 Cu    0.01536   -0.00899   -0.03234
  5 Cu    0.00880   -0.00530   -0.02108
  6 Cu    0.00182    0.01002   -0.00828
  7 Cu   -0.00073   -0.00624   -0.01213
  8 Cu    0.00168    0.00247    0.00167
  9 Cu    0.00315    0.00365    0.01635
 10 Cu    0.00058   -0.00028    0.00301
 11 Cu   -0.00165   -0.00047    0.00420
 12 Cu   -0.01443    0.00018    0.01396
 13 Cu   -0.00623    0.00854    0.02000
 14 Cu   -0.00680   -0.01819    0.11869
 15 Cu   -0.00101    0.00647    0.01594
 16 Cu   -0.00678    0.00102    0.04720
 17 Cu    0.00169    0.01616    0.03152
 18 Cu   -0.00003   -0.00172    0.05102
 19 Cu    0.00255    0.00579    0.04790
 20 Cu    0.00033   -0.01181   -0.02478
 21 Cu    0.00688    0.00022   -0.02013
 22 Cu   -0.00081   -0.00044   -0.01022
 23 Cu   -0.00176   -0.00634    0.01930
 24 Cu    0.00149    0.00003    0.00018
 25 Cu    0.00118   -0.00014    0.00408
 26 Cu    0.00253    0.00037   -0.00031
 27 Cu   -0.00164    0.00199    0.00484
 28 Cu   -0.00083    0.00361    0.00378
 29 Cu   -0.00735   -0.00380    0.00758
 30 Cu    0.01134   -0.00026    0.04906
 31 Cu   -0.00044   -0.01231    0.02905
 32 Cu    0.00684    0.00499    0.00001
 33 Cu   -0.00170    0.00092   -0.03800
 34 Cu   -0.00243    0.00150    0.00468
 35 Cu   -0.00607   -0.00015    0.00134
 36 Cu   -0.01118    0.00220   -0.00085
 37 Cu   -0.00122    0.00310    0.00479
 38 Cu    0.00783    0.00161    0.05119
 39 Cu   -0.00341    0.00380    0.04946
 40 Cu    0.00110   -0.00686   -0.03063
 41 Cu    0.01022   -0.01185   -0.03374
 42 Cu    0.00652    0.00645   -0.03090
 43 Cu   -0.00089    0.00092    0.00134
 44 Cu    0.00125    0.00254   -0.00008
 45 Cu   -0.00031    0.00082    0.00308
 46 Cu   -0.00193   -0.00343    0.00475
 47 Cu    0.00129    0.00432    0.00363
 48 H    -0.01801    0.01682    0.00465
 49 H     0.00557    0.00138   -0.07138
 50 H    -0.01292    0.06321   -0.06225
 51 H    -0.02978   -0.00999   -0.15267
 52 H     0.26229   -0.17866    0.38973
 53 H     0.00664   -0.02421   -0.00547
 54 H    -0.03671    0.00862    0.01133
 55 H    -0.02000    0.08040   -0.06091
 56 H     0.02106   -0.03990   -0.21249
 57 H    -0.01054   -0.00831    0.00898
 58 H    -0.00079   -0.02072   -0.00090
 59 H    -0.00028   -0.00090   -0.00406
 60 H     0.00667   -0.02086    0.00956
 61 H     0.00888    0.01002   -0.00987
 62 H     0.00920   -0.00365   -0.00592
 63 H    -0.02964   -0.05511   -0.10567
 64 H     0.01948   -0.05964    0.01357
 65 O     0.03245   -0.02423    0.07206
 66 O    -0.06957   -0.04782   -0.25418
 67 O    -0.00078    0.00221    0.00268
 68 O    -0.05999    0.06476   -0.08623
 69 O    -0.00934   -0.02354    0.00307
 70 O     0.02071    0.00919   -0.00942
 71 O     0.03802   -0.00577   -0.02798
 72 O    -0.02576    0.10354    0.02649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176097    1.481898   14.194655    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460067    3.704859   14.194577    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739534    1.482158   14.195801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018468    3.708287   14.205464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321118    4.439310   16.297018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031803    2.215072   16.300980    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734321    4.431261   16.400284    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463107    2.218776   16.304543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739572    5.918384   14.205504    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024900    8.148468   14.195136    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306192    5.925380   14.200392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592129    8.154978   14.190371    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603289    6.668520   16.288152    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314554    8.895266   16.290119    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029774    6.665937   16.295760    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305212    1.480147   14.194691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598070    3.705570   14.199073    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181475    4.441179   16.296814    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600894    2.213261   16.281181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173636    5.925978   14.196355    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455540    8.145715   14.191309    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742606    8.891956   16.272156    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458345    6.666444   16.302131    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174034    8.893889   16.270978    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284872    1.250069   20.055284    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096711    2.107096   19.077007    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831866    2.159750   20.881240    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860102    4.305159   19.905950    ( 0.0000,  0.0000,  0.0000)
  52 H      3.650014    4.241762   18.110549    ( 0.0000,  0.0000,  0.0000)
  53 H      0.637522    3.577077   20.082378    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985006    4.672119   19.012470    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470155    1.369290   20.787116    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234725    3.426620   20.094970    ( 0.0000,  0.0000,  0.0000)
  57 H      0.460441    5.914957   20.772288    ( 0.0000,  0.0000,  0.0000)
  58 H      6.776974    6.684927   20.974378    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801884    8.739601   20.043335    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004672    8.881670   19.030836    ( 0.0000,  0.0000,  0.0000)
  61 H      0.638200    7.872485   20.434606    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978108    8.518312   18.967993    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716809    5.715160   20.420739    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625775    7.294529   20.544377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455424    2.126055   19.999765    ( 0.0000,  0.0000,  0.0000)
  66 O      3.827261    4.261854   19.588492    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107449    8.724397   19.928589    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848822    2.266906   21.034919    ( 0.0000,  0.0000,  0.0000)
  69 O      0.078124    6.787320   21.077829    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822969    8.770325   19.997550    ( 0.0000,  0.0000,  0.0000)
  71 O      1.123123    4.467384   19.973835    ( 0.0000,  0.0000,  0.0000)
  72 O      5.155088    6.498614   20.843718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:34  -5.13   +inf  -265.898942    3             
iter:   2  04:52:37  -5.92  -3.81  -265.898763    2             
iter:   3  04:53:40  -6.60  -3.93  -265.898483    2             
iter:   4  04:54:44  -6.07  -4.15  -265.898403    2             
iter:   5  04:55:47  -6.87  -4.41  -265.898398    2             
iter:   6  04:56:50  -7.20  -4.53  -265.898385    2             
iter:   7  04:57:54  -6.91  -4.69  -265.898381    2             
iter:   8  04:58:57  -7.82  -4.84  -265.898381    2             

Converged after 8 iterations.

Dipole moment: (27.067814, 25.435518, -0.584177) |e|*Ang

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

Kinetic:       -618.560198
Potential:     +464.164163
External:        +0.000000
XC:            -122.166745
Entropy (-ST):   -0.554220
Local:          +10.941510
--------------------------
Free energy:   -266.175491
Extrapolated:  -265.898381

Fermi level: -2.80323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07941    0.23514
  0   295     -2.97848    0.21307
  0   296     -2.96454    0.20846
  0   297     -2.82920    0.14114

  1   294     -3.13900    0.24159
  1   295     -3.08930    0.23647
  1   296     -3.03609    0.22781
  1   297     -2.91120    0.18661



Forces in eV/Ang:
  0 Cu    0.00338    0.00098    0.03368
  1 Cu    0.00363   -0.00049    0.04465
  2 Cu   -0.01273   -0.00181    0.04345
  3 Cu   -0.00182    0.00266    0.04792
  4 Cu    0.01520   -0.00961   -0.03410
  5 Cu    0.00862   -0.00504   -0.02165
  6 Cu    0.00361    0.00962   -0.01035
  7 Cu    0.00013   -0.00616   -0.01248
  8 Cu    0.00055    0.00244    0.00244
  9 Cu    0.00685    0.00489    0.02013
 10 Cu    0.00054    0.00132    0.00467
 11 Cu   -0.00512    0.00065    0.01112
 12 Cu   -0.01726    0.00013    0.01048
 13 Cu   -0.00573    0.00900    0.01681
 14 Cu   -0.00850   -0.01633    0.12791
 15 Cu   -0.00125    0.00613    0.01319
 16 Cu   -0.00679    0.00174    0.04442
 17 Cu    0.00151    0.01408    0.03063
 18 Cu    0.00008   -0.00133    0.04692
 19 Cu    0.00228    0.00430    0.04520
 20 Cu    0.00128   -0.01243   -0.02499
 21 Cu    0.00847    0.00111   -0.02202
 22 Cu   -0.00104   -0.00049   -0.01132
 23 Cu   -0.00120   -0.01053    0.02228
 24 Cu    0.00208    0.00099    0.00103
 25 Cu    0.00093    0.00029    0.00406
 26 Cu    0.00163    0.00020    0.00053
 27 Cu   -0.00110    0.00465    0.00391
 28 Cu    0.00116    0.00326    0.00419
 29 Cu   -0.00857   -0.00571    0.00502
 30 Cu    0.01040   -0.00068    0.04863
 31 Cu   -0.00056   -0.01026    0.02766
 32 Cu    0.00666    0.00504    0.00035
 33 Cu   -0.00315    0.00080   -0.03985
 34 Cu   -0.00173    0.00106    0.00483
 35 Cu   -0.00548   -0.00029    0.00081
 36 Cu   -0.00820    0.00178   -0.00400
 37 Cu   -0.00110    0.00158    0.00604
 38 Cu    0.00772    0.00223    0.04862
 39 Cu   -0.00296    0.00219    0.04666
 40 Cu    0.00014   -0.00745   -0.03098
 41 Cu    0.01094   -0.01132   -0.03535
 42 Cu    0.00554    0.00664   -0.03254
 43 Cu   -0.00146    0.00136    0.00167
 44 Cu    0.00067    0.00297    0.00086
 45 Cu   -0.00070    0.00091    0.00223
 46 Cu   -0.00046   -0.00439    0.00228
 47 Cu   -0.00081    0.00357    0.00420
 48 H    -0.01297    0.00715    0.00605
 49 H     0.02007    0.00159   -0.03445
 50 H    -0.02477    0.06587   -0.06265
 51 H    -0.03211   -0.00902   -0.15147
 52 H     0.26710   -0.17760    0.38793
 53 H     0.00936   -0.02191   -0.00489
 54 H    -0.03880    0.00977    0.00392
 55 H    -0.02545    0.07144   -0.06352
 56 H     0.02014   -0.03698   -0.21762
 57 H    -0.00918   -0.00706    0.01051
 58 H     0.00081   -0.01820    0.00113
 59 H     0.00582   -0.00424   -0.00372
 60 H     0.00706   -0.02202    0.00573
 61 H     0.01031    0.01120   -0.01001
 62 H     0.00921   -0.00266   -0.00168
 63 H     0.00039   -0.00466   -0.07743
 64 H    -0.00306   -0.02229    0.00040
 65 O     0.01183   -0.01311    0.03013
 66 O    -0.06775   -0.04974   -0.25069
 67 O    -0.00098    0.00108   -0.00220
 68 O    -0.04523    0.07184   -0.07713
 69 O    -0.01251   -0.02656   -0.00169
 70 O     0.01111    0.01733   -0.00685
 71 O     0.04082   -0.01025   -0.02217
 72 O    -0.03086    0.00712    0.01120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176371    1.481747   14.194635    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459717    3.704526   14.193846    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739824    1.482061   14.195740    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019184    3.707977   14.204115    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321593    4.439196   16.297217    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032232    2.214929   16.301331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734845    4.430639   16.398095    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463499    2.218916   16.305115    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739801    5.918909   14.205123    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025441    8.148502   14.194898    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306443    5.925337   14.200401    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592486    8.155061   14.190257    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603460    6.668648   16.288088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315012    8.895431   16.290007    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030302    6.666433   16.295852    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305434    1.479927   14.194645    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598144    3.705420   14.199023    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181709    4.441173   16.297248    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601145    2.213059   16.281075    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173821    5.925896   14.196395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455694    8.145794   14.191200    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743036    8.892101   16.271989    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458437    6.666717   16.302437    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174421    8.894137   16.270910    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285040    1.249792   20.055209    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096422    2.106687   19.076593    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832532    2.159081   20.881145    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860238    4.304629   19.906131    ( 0.0000,  0.0000,  0.0000)
  52 H      3.647523    4.239145   18.111669    ( 0.0000,  0.0000,  0.0000)
  53 H      0.636407    3.576538   20.082319    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985085    4.672170   19.013281    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470803    1.368560   20.786301    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235078    3.425666   20.094479    ( 0.0000,  0.0000,  0.0000)
  57 H      0.459570    5.914653   20.772514    ( 0.0000,  0.0000,  0.0000)
  58 H      6.776246    6.684346   20.974066    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801458    8.739256   20.042904    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004907    8.881404   19.031136    ( 0.0000,  0.0000,  0.0000)
  61 H      0.637577    7.871571   20.434802    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978276    8.517240   18.967972    ( 0.0000,  0.0000,  0.0000)
  63 H      4.716009    5.713547   20.419432    ( 0.0000,  0.0000,  0.0000)
  64 H      4.625488    7.292722   20.544530    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455865    2.125224   20.000715    ( 0.0000,  0.0000,  0.0000)
  66 O      3.826727    4.260850   19.587602    ( 0.0000,  0.0000,  0.0000)
  67 O      1.107203    8.723493   19.928658    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848798    2.266119   21.033471    ( 0.0000,  0.0000,  0.0000)
  69 O      0.077348    6.786811   21.078304    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822864    8.768115   19.997231    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122553    4.467052   19.974294    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154630    6.498657   20.843782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:00:56  -4.89   +inf  -265.899672    3             
iter:   2  05:01:59  -6.12  -3.84  -265.898982    3             
iter:   3  05:03:03  -5.92  -4.04  -265.898732    2             
iter:   4  05:04:06  -6.30  -4.14  -265.898659    2             
iter:   5  05:05:10  -6.36  -4.22  -265.898682    3             
iter:   6  05:06:13  -6.78  -4.44  -265.898613    2             
iter:   7  05:07:16  -6.55  -4.61  -265.898619    2             
iter:   8  05:08:20  -7.76  -4.75  -265.898629    2             

Converged after 8 iterations.

Dipole moment: (27.093109, 25.517892, -0.583221) |e|*Ang

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

Kinetic:       -618.660039
Potential:     +464.242834
External:        +0.000000
XC:            -122.143366
Entropy (-ST):   -0.554181
Local:          +10.939033
--------------------------
Free energy:   -266.175720
Extrapolated:  -265.898629

Fermi level: -2.80143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07748    0.23512
  0   295     -2.97676    0.21309
  0   296     -2.96283    0.20849
  0   297     -2.82757    0.14124

  1   294     -3.13721    0.24159
  1   295     -3.08742    0.23646
  1   296     -3.03441    0.22783
  1   297     -2.90946    0.18664



Forces in eV/Ang:
  0 Cu    0.00324    0.00161    0.03674
  1 Cu    0.00420   -0.00177    0.04844
  2 Cu   -0.01386   -0.00143    0.04450
  3 Cu   -0.00244    0.00128    0.05152
  4 Cu    0.01504   -0.01018   -0.03546
  5 Cu    0.00901   -0.00512   -0.02131
  6 Cu    0.00383    0.00843   -0.01199
  7 Cu   -0.00034   -0.00590   -0.01281
  8 Cu    0.00135    0.00409    0.00335
  9 Cu    0.00892    0.00683    0.02341
 10 Cu   -0.00056    0.00097    0.00570
 11 Cu   -0.00823    0.00213    0.01836
 12 Cu   -0.01694    0.00017    0.01296
 13 Cu   -0.00550    0.01067    0.01836
 14 Cu   -0.00977   -0.01302    0.14429
 15 Cu   -0.00170    0.00592    0.01341
 16 Cu   -0.00672    0.00083    0.04830
 17 Cu    0.00163    0.01654    0.03224
 18 Cu    0.00006   -0.00177    0.05246
 19 Cu    0.00282    0.00591    0.04901
 20 Cu    0.00107   -0.01210   -0.02508
 21 Cu    0.00728    0.00153   -0.02278
 22 Cu   -0.00053   -0.00073   -0.00967
 23 Cu   -0.00217   -0.01287    0.02462
 24 Cu   -0.00210    0.00084    0.00323
 25 Cu    0.00070   -0.00015    0.00570
 26 Cu    0.00190   -0.00172    0.00139
 27 Cu   -0.00061    0.00165    0.00665
 28 Cu   -0.00164    0.00326    0.00685
 29 Cu   -0.01084   -0.00906    0.00635
 30 Cu    0.01165   -0.00015    0.04954
 31 Cu   -0.00054   -0.01263    0.02990
 32 Cu    0.00725    0.00518   -0.00055
 33 Cu   -0.00289   -0.00025   -0.04008
 34 Cu   -0.00235    0.00292    0.00532
 35 Cu   -0.00398    0.00047    0.00330
 36 Cu   -0.00926    0.00147   -0.00280
 37 Cu   -0.00115    0.00566    0.01167
 38 Cu    0.00767    0.00142    0.05240
 39 Cu   -0.00362    0.00396    0.05064
 40 Cu    0.00163   -0.00719   -0.03042
 41 Cu    0.01048   -0.01093   -0.03460
 42 Cu    0.00674    0.00709   -0.03174
 43 Cu   -0.00088    0.00125    0.00328
 44 Cu    0.00288    0.00217    0.00245
 45 Cu   -0.00143   -0.00002    0.00406
 46 Cu    0.00162   -0.00626    0.00154
 47 Cu    0.00136    0.00296    0.00624
 48 H    -0.00175   -0.01125    0.00892
 49 H     0.04356    0.00221    0.02468
 50 H    -0.04050    0.06708   -0.06201
 51 H    -0.04404   -0.00956   -0.14744
 52 H     0.27167   -0.17707    0.38840
 53 H     0.01644   -0.01259   -0.00541
 54 H    -0.04187    0.01259   -0.01059
 55 H    -0.03323    0.05425   -0.06883
 56 H     0.01674   -0.03597   -0.22232
 57 H    -0.00593   -0.01244    0.00972
 58 H    -0.00009   -0.01614    0.00240
 59 H     0.01407   -0.00775   -0.00425
 60 H     0.00909   -0.02252   -0.00780
 61 H     0.01208    0.01359   -0.01143
 62 H     0.00932   -0.00299    0.00154
 63 H     0.03862    0.06150   -0.04152
 64 H    -0.03453    0.02774   -0.01773
 65 O    -0.02389    0.00858   -0.03347
 66 O    -0.05527   -0.05131   -0.26025
 67 O     0.00042   -0.00328   -0.00490
 68 O    -0.02333    0.08669   -0.06899
 69 O    -0.01573   -0.02298   -0.00295
 70 O    -0.00116    0.02298    0.00420
 71 O     0.03823   -0.02135   -0.01055
 72 O    -0.03656   -0.11300   -0.00736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176703    1.481624   14.194656    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459458    3.704220   14.193140    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740140    1.481994   14.195742    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019876    3.707676   14.202857    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322131    4.439071   16.297380    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032769    2.214825   16.301679    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735422    4.430024   16.396083    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463974    2.219103   16.305759    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740068    5.919352   14.204821    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025997    8.148572   14.194670    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306727    5.925281   14.200461    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592910    8.155099   14.190142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603709    6.668797   16.288043    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315546    8.895618   16.289933    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030849    6.666895   16.295903    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305703    1.479706   14.194602    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598305    3.705266   14.199036    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182107    4.441157   16.297741    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601473    2.212900   16.281048    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174048    5.925801   14.196506    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455932    8.145870   14.191131    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743516    8.892246   16.271804    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458663    6.666961   16.302727    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174908    8.894401   16.270882    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285317    1.249254   20.055130    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096286    2.106152   19.076739    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833127    2.158312   20.880866    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860266    4.304054   19.906514    ( 0.0000,  0.0000,  0.0000)
  52 H      3.644398    4.235941   18.112726    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635178    3.575959   20.082274    ( 0.0000,  0.0000,  0.0000)
  54 H      0.985060    4.672266   19.014085    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471472    1.367424   20.785143    ( 0.0000,  0.0000,  0.0000)
  56 H      4.235571    3.424613   20.093685    ( 0.0000,  0.0000,  0.0000)
  57 H      0.458567    5.914290   20.772848    ( 0.0000,  0.0000,  0.0000)
  58 H      6.775346    6.683691   20.973772    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801051    8.738617   20.042385    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005182    8.880979   19.031399    ( 0.0000,  0.0000,  0.0000)
  61 H      0.636865    7.870455   20.435054    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978469    8.515911   18.968030    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715563    5.712323   20.418330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624793    7.291094   20.544525    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456189    2.124426   20.001185    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825969    4.259502   19.586488    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106885    8.722398   19.928666    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849015    2.265091   21.032008    ( 0.0000,  0.0000,  0.0000)
  69 O      0.076309    6.786179   21.078643    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822584    8.765723   19.996885    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122067    4.466581   19.974827    ( 0.0000,  0.0000,  0.0000)
  72 O      5.154011    6.497221   20.843639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:10:18  -4.88   +inf  -265.900789    3             
iter:   2  05:11:21  -5.27  -3.58  -265.900299    2             
iter:   3  05:12:25  -6.12  -3.68  -265.899077    2             
iter:   4  05:13:28  -5.59  -4.17  -265.898941    3             
iter:   5  05:14:31  -6.99  -4.37  -265.898880    2             
iter:   6  05:15:34  -6.63  -4.52  -265.898865    2             
iter:   7  05:16:38  -7.13  -4.63  -265.898889    2             
iter:   8  05:17:41  -8.03  -4.82  -265.898883    2             

Converged after 8 iterations.

Dipole moment: (27.123613, 25.610963, -0.579892) |e|*Ang

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

Kinetic:       -618.688005
Potential:     +464.263169
External:        +0.000000
XC:            -122.138496
Entropy (-ST):   -0.554136
Local:          +10.941517
--------------------------
Free energy:   -266.175951
Extrapolated:  -265.898883

Fermi level: -2.79902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07504    0.23512
  0   295     -2.97460    0.21317
  0   296     -2.96057    0.20854
  0   297     -2.82536    0.14137

  1   294     -3.13480    0.24159
  1   295     -3.08497    0.23645
  1   296     -3.03204    0.22784
  1   297     -2.90704    0.18663



Forces in eV/Ang:
  0 Cu    0.00323    0.00133    0.03561
  1 Cu    0.00343   -0.00180    0.04629
  2 Cu   -0.01271   -0.00165    0.04492
  3 Cu   -0.00188    0.00141    0.04972
  4 Cu    0.01435   -0.01141   -0.03639
  5 Cu    0.00906   -0.00547   -0.02210
  6 Cu    0.00584    0.00769   -0.01342
  7 Cu   -0.00015   -0.00645   -0.01361
  8 Cu    0.00115    0.00429    0.00293
  9 Cu    0.01266    0.00897    0.02790
 10 Cu   -0.00110    0.00301    0.00600
 11 Cu   -0.01202    0.00446    0.02575
 12 Cu   -0.02049    0.00157    0.00833
 13 Cu   -0.00655    0.01292    0.01378
 14 Cu   -0.01181   -0.01023    0.15082
 15 Cu   -0.00112    0.00747    0.01020
 16 Cu   -0.00665    0.00166    0.04618
 17 Cu    0.00173    0.01527    0.03268
 18 Cu   -0.00018   -0.00138    0.04888
 19 Cu    0.00216    0.00551    0.04713
 20 Cu    0.00211   -0.01250   -0.02521
 21 Cu    0.00857    0.00323   -0.02318
 22 Cu   -0.00018   -0.00003   -0.00976
 23 Cu   -0.00199   -0.01705    0.02790
 24 Cu   -0.00199    0.00024    0.00267
 25 Cu   -0.00005   -0.00013    0.00524
 26 Cu    0.00138   -0.00243    0.00086
 27 Cu    0.00043    0.00195    0.00583
 28 Cu   -0.00027    0.00164    0.00621
 29 Cu   -0.01285   -0.01296    0.00373
 30 Cu    0.01051   -0.00053    0.05000
 31 Cu   -0.00034   -0.01151    0.02941
 32 Cu    0.00765    0.00459   -0.00056
 33 Cu   -0.00384   -0.00077   -0.04145
 34 Cu   -0.00196    0.00311    0.00457
 35 Cu   -0.00321    0.00149    0.00257
 36 Cu   -0.00558    0.00246   -0.00582
 37 Cu   -0.00028    0.00580    0.00923
 38 Cu    0.00781    0.00210    0.05078
 39 Cu   -0.00309    0.00331    0.04884
 40 Cu    0.00116   -0.00762   -0.03053
 41 Cu    0.01086   -0.01011   -0.03572
 42 Cu    0.00561    0.00804   -0.03192
 43 Cu   -0.00041    0.00124    0.00305
 44 Cu    0.00218    0.00135    0.00183
 45 Cu   -0.00196   -0.00064    0.00345
 46 Cu    0.00337   -0.00918   -0.00063
 47 Cu    0.00002    0.00128    0.00558
 48 H     0.00328   -0.01997    0.00997
 49 H     0.05093    0.00222    0.04205
 50 H    -0.04624    0.06702   -0.06231
 51 H    -0.05413   -0.01169   -0.14459
 52 H     0.27660   -0.17547    0.38850
 53 H     0.02538   -0.00328   -0.00604
 54 H    -0.04329    0.01417   -0.02026
 55 H    -0.03670    0.04805   -0.06983
 56 H     0.01036   -0.03422   -0.22660
 57 H    -0.00116   -0.02054    0.00740
 58 H    -0.00320   -0.01547    0.00302
 59 H     0.01567   -0.01081   -0.00392
 60 H     0.01039   -0.02326   -0.01992
 61 H     0.01398    0.01716   -0.01356
 62 H     0.00797   -0.00350   -0.00161
 63 H     0.04440    0.06786   -0.03701
 64 H    -0.03778    0.03512   -0.02037
 65 O    -0.03744    0.01989   -0.05660
 66 O    -0.04261   -0.05237   -0.26131
 67 O    -0.00083   -0.00384    0.00105
 68 O    -0.01663    0.09168   -0.05901
 69 O    -0.01812   -0.01074   -0.00169
 70 O    -0.00391    0.02738    0.01986
 71 O     0.03497   -0.03514   -0.00004
 72 O    -0.03782   -0.13323   -0.00917

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177098    1.481541   14.194723    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459367    3.703981   14.192545    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740474    1.481999   14.195827    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020475    3.707426   14.201842    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322695    4.438961   16.297430    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033418    2.214803   16.301958    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736038    4.429468   16.394413    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464559    2.219371   16.306445    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740382    5.919628   14.204672    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026566    8.148678   14.194451    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307035    5.925212   14.200574    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593398    8.155078   14.190018    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604068    6.668978   16.288010    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316189    8.895806   16.289900    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031391    6.667258   16.295862    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306029    1.479492   14.194556    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598583    3.705127   14.199117    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182767    4.441147   16.298265    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601905    2.212800   16.281081    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174330    5.925693   14.196701    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456258    8.145929   14.191102    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744042    8.892382   16.271593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459074    6.667127   16.302967    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175487    8.894658   16.270895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285808    1.248274   20.055061    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096438    2.105470   19.077819    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833558    2.157411   20.880314    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860016    4.303390   19.907194    ( 0.0000,  0.0000,  0.0000)
  52 H      3.640521    4.232022   18.113652    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633988    3.575480   20.082236    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984861    4.672451   19.014715    ( 0.0000,  0.0000,  0.0000)
  55 H      4.472113    1.365698   20.783509    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236131    3.423480   20.092456    ( 0.0000,  0.0000,  0.0000)
  57 H      0.457487    5.913732   20.773269    ( 0.0000,  0.0000,  0.0000)
  58 H      6.774200    6.682960   20.973507    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800690    8.737579   20.041768    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005519    8.880341   19.031424    ( 0.0000,  0.0000,  0.0000)
  61 H      0.636077    7.869151   20.435336    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978669    8.514268   18.968135    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715626    5.711643   20.417547    ( 0.0000,  0.0000,  0.0000)
  64 H      4.623574    7.289787   20.544300    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456186    2.123844   20.000738    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825155    4.257762   19.585114    ( 0.0000,  0.0000,  0.0000)
  67 O      1.106466    8.721065   19.928692    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849620    2.263846   21.030609    ( 0.0000,  0.0000,  0.0000)
  69 O      0.074922    6.785593   21.078836    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822056    8.763192   19.996740    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121634    4.465753   19.975592    ( 0.0000,  0.0000,  0.0000)
  72 O      5.153191    6.493749   20.843227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:22:29  -4.86   +inf  -265.900112    3             
iter:   2  05:23:32  -6.17  -3.90  -265.899710    3             
iter:   3  05:24:35  -5.87  -4.04  -265.899533    3             
iter:   4  05:25:38  -6.30  -4.16  -265.899508    2             
iter:   5  05:26:42  -6.65  -4.07  -265.899397    2             
iter:   6  05:27:45  -6.73  -4.36  -265.899375    2             
iter:   7  05:28:48  -6.66  -4.57  -265.899416    2             
iter:   8  05:29:51  -7.81  -4.67  -265.899403    2             

Converged after 8 iterations.

Dipole moment: (27.159046, 25.714620, -0.577254) |e|*Ang

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

Kinetic:       -618.724564
Potential:     +464.301832
External:        +0.000000
XC:            -122.140331
Entropy (-ST):   -0.554129
Local:          +10.940725
--------------------------
Free energy:   -266.176467
Extrapolated:  -265.899403

Fermi level: -2.79653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07261    0.23513
  0   295     -2.97222    0.21320
  0   296     -2.95817    0.20857
  0   297     -2.82301    0.14145

  1   294     -3.13229    0.24159
  1   295     -3.08243    0.23645
  1   296     -3.02967    0.22786
  1   297     -2.90452    0.18662



Forces in eV/Ang:
  0 Cu    0.00344    0.00132    0.03649
  1 Cu    0.00416   -0.00117    0.04789
  2 Cu   -0.01390   -0.00184    0.04434
  3 Cu   -0.00239    0.00194    0.05096
  4 Cu    0.01490   -0.01092   -0.03860
  5 Cu    0.00929   -0.00516   -0.02155
  6 Cu    0.00614    0.00785   -0.01492
  7 Cu    0.00006   -0.00569   -0.01371
  8 Cu    0.00056    0.00519    0.00496
  9 Cu    0.01279    0.00920    0.03007
 10 Cu   -0.00145    0.00209    0.00700
 11 Cu   -0.01231    0.00464    0.03049
 12 Cu   -0.01835    0.00187    0.00837
 13 Cu   -0.00692    0.01173    0.01370
 14 Cu   -0.01325   -0.00915    0.16206
 15 Cu   -0.00163    0.00556    0.01093
 16 Cu   -0.00665    0.00138    0.04764
 17 Cu    0.00150    0.01572    0.03211
 18 Cu    0.00012   -0.00131    0.05169
 19 Cu    0.00292    0.00519    0.04851
 20 Cu    0.00205   -0.01326   -0.02556
 21 Cu    0.00810    0.00316   -0.02511
 22 Cu   -0.00019   -0.00066   -0.00916
 23 Cu   -0.00222   -0.01746    0.02783
 24 Cu   -0.00404    0.00036    0.00532
 25 Cu    0.00042   -0.00008    0.00582
 26 Cu    0.00078   -0.00262    0.00323
 27 Cu    0.00032    0.00027    0.00867
 28 Cu   -0.00305    0.00131    0.00748
 29 Cu   -0.01250   -0.01266    0.00563
 30 Cu    0.01147   -0.00064    0.04944
 31 Cu   -0.00059   -0.01180    0.02965
 32 Cu    0.00791    0.00513   -0.00074
 33 Cu   -0.00414   -0.00073   -0.04214
 34 Cu   -0.00178    0.00470    0.00672
 35 Cu   -0.00287    0.00129    0.00454
 36 Cu   -0.00874    0.00205   -0.00427
 37 Cu    0.00009    0.00770    0.00810
 38 Cu    0.00750    0.00190    0.05196
 39 Cu   -0.00363    0.00312    0.05027
 40 Cu    0.00219   -0.00843   -0.03029
 41 Cu    0.01098   -0.01106   -0.03547
 42 Cu    0.00674    0.00822   -0.03272
 43 Cu   -0.00113    0.00149    0.00341
 44 Cu    0.00291    0.00133    0.00327
 45 Cu   -0.00142   -0.00018    0.00774
 46 Cu    0.00315   -0.00854    0.00027
 47 Cu    0.00095    0.00128    0.00686
 48 H    -0.00640   -0.00619    0.00748
 49 H     0.02862   -0.00006   -0.01655
 50 H    -0.03303    0.06362   -0.06534
 51 H    -0.05165   -0.01649   -0.14653
 52 H     0.28148   -0.17514    0.39428
 53 H     0.02689   -0.00627   -0.00566
 54 H    -0.04167    0.01103   -0.00852
 55 H    -0.02984    0.06285   -0.06501
 56 H     0.00445   -0.03719   -0.22901
 57 H    -0.00198   -0.02125    0.00802
 58 H    -0.00904   -0.01852    0.00230
 59 H     0.00643   -0.01464   -0.00279
 60 H     0.00818   -0.02724   -0.01294
 61 H     0.01380    0.01937   -0.01512
 62 H     0.00641   -0.00507   -0.00579
 63 H     0.00357   -0.01009   -0.07921
 64 H    -0.00207   -0.02141   -0.00037
 65 O    -0.00291    0.00294    0.00443
 66 O    -0.05097   -0.05146   -0.27211
 67 O    -0.00009   -0.00111    0.00660
 68 O    -0.03981    0.07565   -0.05547
 69 O    -0.01316   -0.00800   -0.00211
 70 O     0.01442    0.02690    0.01308
 71 O     0.03577   -0.02373   -0.01489
 72 O    -0.03539    0.00714    0.01339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177561    1.481532   14.194897    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459492    3.703836   14.192140    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740820    1.482081   14.196040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020951    3.707249   14.201239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323347    4.438886   16.297339    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.034203    2.214859   16.302151    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736689    4.429020   16.393400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.465273    2.219707   16.307211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740748    5.919683   14.204726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027104    8.148836   14.194293    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307377    5.925133   14.200762    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593951    8.154985   14.189932    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604565    6.669170   16.288051    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316909    8.895990   16.289944    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031934    6.667507   16.295740    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306429    1.479324   14.194550    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599018    3.705010   14.199326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183708    4.441143   16.298869    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602474    2.212812   16.281172    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174661    5.925575   14.197011    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456703    8.145965   14.191153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744626    8.892516   16.271435    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459714    6.667215   16.303161    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176196    8.894907   16.270987    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286394    1.246997   20.054957    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096520    2.104558   19.078977    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834045    2.156251   20.879300    ( 0.0000,  0.0000,  0.0000)
  51 H      2.859485    4.302518   19.908246    ( 0.0000,  0.0000,  0.0000)
  52 H      3.635635    4.227161   18.114389    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632924    3.575072   20.082208    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984439    4.672699   19.015329    ( 0.0000,  0.0000,  0.0000)
  55 H      4.472853    1.363481   20.781295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236659    3.422206   20.090654    ( 0.0000,  0.0000,  0.0000)
  57 H      0.456303    5.912926   20.773807    ( 0.0000,  0.0000,  0.0000)
  58 H      6.772635    6.682073   20.973262    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800205    8.735961   20.041048    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005882    8.879342   19.031270    ( 0.0000,  0.0000,  0.0000)
  61 H      0.635183    7.867641   20.435629    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978846    8.512202   18.968215    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715545    5.710142   20.416379    ( 0.0000,  0.0000,  0.0000)
  64 H      4.622387    7.287805   20.544191    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456453    2.123216   20.000298    ( 0.0000,  0.0000,  0.0000)
  66 O      3.824135    4.255607   19.583274    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105938    8.719485   19.928848    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850288    2.262006   21.029269    ( 0.0000,  0.0000,  0.0000)
  69 O      0.073207    6.785109   21.078833    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821563    8.760483   19.996710    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121283    4.464719   19.976347    ( 0.0000,  0.0000,  0.0000)
  72 O      5.152185    6.490429   20.842915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:33:38  -4.80   +inf  -265.900684    3             
iter:   2  05:34:41  -5.62  -3.70  -265.900384    3             
iter:   3  05:35:45  -6.41  -3.83  -265.899888    2             
iter:   4  05:36:48  -5.92  -4.09  -265.899760    3             
iter:   5  05:37:51  -6.47  -4.22  -265.899692    2             
iter:   6  05:38:54  -6.91  -4.44  -265.899661    2             
iter:   7  05:39:58  -6.38  -4.49  -265.899726    2             
iter:   8  05:41:01  -7.97  -4.70  -265.899709    2             

Converged after 8 iterations.

Dipole moment: (27.203022, 25.835408, -0.573646) |e|*Ang

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

Kinetic:       -618.722569
Potential:     +464.300451
External:        +0.000000
XC:            -122.135303
Entropy (-ST):   -0.554094
Local:          +10.934758
--------------------------
Free energy:   -266.176757
Extrapolated:  -265.899709

Fermi level: -2.79412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07006    0.23511
  0   295     -2.96997    0.21326
  0   296     -2.95597    0.20865
  0   297     -2.82069    0.14151

  1   294     -3.12982    0.24158
  1   295     -3.07991    0.23643
  1   296     -3.02725    0.22786
  1   297     -2.90209    0.18661



Forces in eV/Ang:
  0 Cu    0.00342    0.00166    0.03479
  1 Cu    0.00318   -0.00207    0.04506
  2 Cu   -0.01249   -0.00145    0.04447
  3 Cu   -0.00173    0.00125    0.04861
  4 Cu    0.01445   -0.01301   -0.03831
  5 Cu    0.00944   -0.00526   -0.02211
  6 Cu    0.00797    0.00677   -0.01482
  7 Cu    0.00003   -0.00582   -0.01439
  8 Cu    0.00054    0.00487    0.00310
  9 Cu    0.01473    0.00980    0.03275
 10 Cu   -0.00189    0.00357    0.00510
 11 Cu   -0.01418    0.00579    0.03418
 12 Cu   -0.02081    0.00338    0.00443
 13 Cu   -0.00841    0.01295    0.00902
 14 Cu   -0.01513   -0.00739    0.15973
 15 Cu   -0.00103    0.00655    0.00691
 16 Cu   -0.00648    0.00180    0.04485
 17 Cu    0.00167    0.01494    0.03228
 18 Cu   -0.00023   -0.00147    0.04714
 19 Cu    0.00211    0.00555    0.04585
 20 Cu    0.00308   -0.01288   -0.02559
 21 Cu    0.00959    0.00438   -0.02425
 22 Cu    0.00025   -0.00024   -0.00863
 23 Cu   -0.00213   -0.01948    0.02874
 24 Cu   -0.00339   -0.00021    0.00345
 25 Cu   -0.00040   -0.00010    0.00372
 26 Cu   -0.00004   -0.00166    0.00183
 27 Cu    0.00104   -0.00000    0.00730
 28 Cu   -0.00190    0.00000    0.00582
 29 Cu   -0.01333   -0.01520    0.00313
 30 Cu    0.01008   -0.00046    0.04955
 31 Cu   -0.00028   -0.01128    0.02872
 32 Cu    0.00860    0.00476   -0.00065
 33 Cu   -0.00482   -0.00194   -0.04269
 34 Cu   -0.00171    0.00498    0.00494
 35 Cu   -0.00291    0.00185    0.00185
 36 Cu   -0.00677    0.00320   -0.00792
 37 Cu    0.00061    0.00704    0.00539
 38 Cu    0.00763    0.00208    0.04980
 39 Cu   -0.00302    0.00317    0.04777
 40 Cu    0.00193   -0.00806   -0.03039
 41 Cu    0.01137   -0.00963   -0.03618
 42 Cu    0.00546    0.00903   -0.03206
 43 Cu   -0.00055    0.00135    0.00142
 44 Cu    0.00143    0.00116    0.00093
 45 Cu   -0.00174   -0.00028    0.00732
 46 Cu    0.00334   -0.01022   -0.00144
 47 Cu   -0.00068    0.00002    0.00582
 48 H    -0.01777    0.01078    0.00503
 49 H     0.00739   -0.00212   -0.07325
 50 H    -0.02110    0.06013   -0.06715
 51 H    -0.03900   -0.02184   -0.15237
 52 H     0.28702   -0.17327    0.39744
 53 H     0.02457   -0.01708   -0.00430
 54 H    -0.03935    0.00674    0.00733
 55 H    -0.02267    0.07884   -0.05850
 56 H    -0.00071   -0.04250   -0.22819
 57 H    -0.00750   -0.01157    0.01227
 58 H    -0.01199   -0.02130    0.00144
 59 H     0.00250   -0.01679   -0.00078
 60 H     0.00351   -0.03260    0.00584
 61 H     0.01197    0.02063   -0.01527
 62 H     0.00553   -0.00416   -0.00297
 63 H    -0.02136   -0.05818   -0.10562
 64 H     0.01853   -0.05505    0.01123
 65 O     0.03178   -0.01666    0.06506
 66 O    -0.06463   -0.04076   -0.26115
 67 O     0.00313    0.00242    0.00343
 68 O    -0.06143    0.06208   -0.05380
 69 O    -0.00439   -0.01916   -0.00448
 70 O     0.02484    0.03182   -0.00682
 71 O     0.03930   -0.00358   -0.03143
 72 O    -0.03186    0.08997    0.02939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178097    1.481606   14.195160    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459902    3.703814   14.192021    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741159    1.482285   14.196365    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021245    3.707182   14.201205    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324053    4.438892   16.297015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035106    2.215030   16.302158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737353    4.428739   16.393135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466148    2.220149   16.308001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741167    5.919439   14.205045    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027614    8.149044   14.194166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307735    5.925048   14.200988    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594551    8.154839   14.189863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605233    6.669372   16.288148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.317732    8.896146   16.290044    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032462    6.667576   16.295476    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306905    1.479221   14.194559    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599631    3.704935   14.199626    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185016    4.441180   16.299500    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.603205    2.212944   16.281275    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175056    5.925448   14.197410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457242    8.145972   14.191245    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745261    8.892647   16.271332    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460610    6.667188   16.303269    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177007    8.895128   16.271150    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286860    1.245744   20.054764    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096077    2.103348   19.079031    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834854    2.154716   20.877631    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858931    4.301290   19.909571    ( 0.0000,  0.0000,  0.0000)
  52 H      3.629651    4.221134   18.114963    ( 0.0000,  0.0000,  0.0000)
  53 H      0.632014    3.574513   20.082210    ( 0.0000,  0.0000,  0.0000)
  54 H      0.983760    4.672949   19.016239    ( 0.0000,  0.0000,  0.0000)
  55 H      4.473854    1.361051   20.778452    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237033    3.420672   20.088172    ( 0.0000,  0.0000,  0.0000)
  57 H      0.454886    5.912059   20.774562    ( 0.0000,  0.0000,  0.0000)
  58 H      6.770540    6.680944   20.973016    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799497    8.733645   20.040255    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006164    8.877796   19.031297    ( 0.0000,  0.0000,  0.0000)
  61 H      0.634129    7.865924   20.435927    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978978    8.509679   18.968320    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714780    5.706691   20.414226    ( 0.0000,  0.0000,  0.0000)
  64 H      4.621680    7.284355   20.544469    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457793    2.122123   20.001165    ( 0.0000,  0.0000,  0.0000)
  66 O      3.822601    4.253269   19.581129    ( 0.0000,  0.0000,  0.0000)
  67 O      1.105363    8.717698   19.929085    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850563    2.259202   21.027898    ( 0.0000,  0.0000,  0.0000)
  69 O      0.071328    6.784488   21.078558    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821328    8.757701   19.996371    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121105    4.463914   19.976710    ( 0.0000,  0.0000,  0.0000)
  72 O      5.151056    6.489058   20.843062    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:11  -4.63   +inf  -265.902514    3             
iter:   2  05:46:14  -5.36  -3.59  -265.901493    3             
iter:   3  05:47:17  -5.95  -3.65  -265.900773    2             
iter:   4  05:48:20  -5.71  -3.97  -265.900576    3             
iter:   5  05:49:24  -6.07  -4.15  -265.900552    2             
iter:   6  05:50:27  -6.55  -4.30  -265.900464    2             
iter:   7  05:51:30  -6.17  -4.50  -265.900498    2             
iter:   8  05:52:33  -7.78  -4.61  -265.900480    2             

Converged after 8 iterations.

Dipole moment: (27.252979, 25.969050, -0.573283) |e|*Ang

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

Kinetic:       -618.772076
Potential:     +464.329755
External:        +0.000000
XC:            -122.109022
Entropy (-ST):   -0.554097
Local:          +10.927911
--------------------------
Free energy:   -266.177529
Extrapolated:  -265.900480

Fermi level: -2.79305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.06896    0.23511
  0   295     -2.96879    0.21322
  0   296     -2.95504    0.20870
  0   297     -2.81961    0.14150

  1   294     -3.12874    0.24158
  1   295     -3.07870    0.23641
  1   296     -3.02625    0.22787
  1   297     -2.90115    0.18667



Forces in eV/Ang:
  0 Cu    0.00355    0.00155    0.03672
  1 Cu    0.00424   -0.00147    0.04850
  2 Cu   -0.01435   -0.00177    0.04369
  3 Cu   -0.00258    0.00166    0.05149
  4 Cu    0.01580   -0.01130   -0.03872
  5 Cu    0.00988   -0.00499   -0.01979
  6 Cu    0.00715    0.00825   -0.01385
  7 Cu   -0.00005   -0.00466   -0.01300
  8 Cu    0.00058    0.00491    0.00410
  9 Cu    0.01105    0.00877    0.02989
 10 Cu   -0.00172    0.00010    0.00398
 11 Cu   -0.01058    0.00486    0.03034
 12 Cu   -0.01548    0.00339    0.01166
 13 Cu   -0.00690    0.00986    0.01540
 14 Cu   -0.01536   -0.00826    0.16488
 15 Cu   -0.00190    0.00299    0.00892
 16 Cu   -0.00660    0.00131    0.04818
 17 Cu    0.00150    0.01621    0.03182
 18 Cu    0.00009   -0.00133    0.05279
 19 Cu    0.00317    0.00548    0.04886
 20 Cu    0.00246   -0.01393   -0.02468
 21 Cu    0.00819    0.00333   -0.02444
 22 Cu    0.00034   -0.00127   -0.00627
 23 Cu   -0.00265   -0.01490    0.02390
 24 Cu   -0.00530   -0.00097    0.00592
 25 Cu    0.00119    0.00073    0.00236
 26 Cu   -0.00021   -0.00171    0.00457
 27 Cu    0.00030   -0.00185    0.00941
 28 Cu   -0.00486    0.00035    0.00778
 29 Cu   -0.01041   -0.01203    0.00666
 30 Cu    0.01177   -0.00061    0.04876
 31 Cu   -0.00054   -0.01234    0.02955
 32 Cu    0.00917    0.00554    0.00020
 33 Cu   -0.00437   -0.00121   -0.04146
 34 Cu   -0.00178    0.00611    0.00594
 35 Cu   -0.00300    0.00204    0.00153
 36 Cu   -0.01398    0.00304   -0.00628
 37 Cu   -0.00049    0.00819    0.01384
 38 Cu    0.00741    0.00175    0.05260
 39 Cu   -0.00392    0.00338    0.05084
 40 Cu    0.00395   -0.00927   -0.02885
 41 Cu    0.01130   -0.01199   -0.03363
 42 Cu    0.00761    0.00917   -0.03114
 43 Cu   -0.00131    0.00209    0.00031
 44 Cu    0.00226    0.00083    0.00191
 45 Cu   -0.00070   -0.00041    0.00911
 46 Cu    0.00104   -0.00621   -0.00091
 47 Cu    0.00088    0.00013    0.00725
 48 H    -0.00994    0.00011    0.00755
 49 H     0.03070   -0.00049   -0.01876
 50 H    -0.03630    0.05894   -0.06314
 51 H    -0.03710   -0.02523   -0.15562
 52 H     0.29310   -0.16972    0.40111
 53 H     0.02881   -0.01748   -0.00433
 54 H    -0.04102    0.00804   -0.00285
 55 H    -0.02749    0.06767   -0.05856
 56 H    -0.00637   -0.04738   -0.22472
 57 H    -0.00925   -0.00868    0.01351
 58 H    -0.00571   -0.02050    0.00119
 59 H     0.01618   -0.01573    0.00011
 60 H     0.00293   -0.03432    0.00072
 61 H     0.01062    0.02270   -0.01560
 62 H     0.00539   -0.00118    0.00495
 63 H     0.02413    0.02285   -0.06151
 64 H    -0.01929    0.00323   -0.01069
 65 O    -0.00541   -0.00070   -0.00013
 66 O    -0.05658   -0.02881   -0.25089
 67 O     0.00891   -0.00055   -0.00779
 68 O    -0.03961    0.08081   -0.05305
 69 O    -0.00945   -0.02711   -0.00304
 70 O     0.00454    0.03869   -0.00579
 71 O     0.03576   -0.00445   -0.01866
 72 O    -0.03726   -0.06898    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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H   O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178729    1.481796   14.195579    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.460570    3.703925   14.192202    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741488    1.482554   14.196809    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021406    3.707237   14.201809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324992    4.439017   16.296608    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036204    2.215265   16.302122    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738052    4.428666   16.394011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.467208    2.220640   16.308910    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741635    5.918942   14.205585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028027    8.149302   14.194147    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308153    5.924986   14.201222    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595194    8.154635   14.189894    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606097    6.669543   16.288382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318595    8.896281   16.290276    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033054    6.667517   16.295135    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307470    1.479244   14.194622    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600473    3.704928   14.200037    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186610    4.441277   16.300235    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604109    2.213268   16.281638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175504    5.925334   14.197894    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457913    8.145937   14.191413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745980    8.892779   16.271360    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461763    6.667146   16.303286    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177981    8.895329   16.271452    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287409    1.244230   20.054527    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095597    2.101804   19.079171    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835678    2.152639   20.875100    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858433    4.299517   19.911145    ( 0.0000,  0.0000,  0.0000)
  52 H      3.622252    4.213496   18.115336    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631493    3.573747   20.082238    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982639    4.673265   19.017227    ( 0.0000,  0.0000,  0.0000)
  55 H      4.475065    1.358040   20.774644    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237046    3.418701   20.084866    ( 0.0000,  0.0000,  0.0000)
  57 H      0.453139    5.911189   20.775617    ( 0.0000,  0.0000,  0.0000)
  58 H      6.767949    6.679521   20.972751    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798870    8.730468   20.039392    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006308    8.875464   19.031393    ( 0.0000,  0.0000,  0.0000)
  61 H      0.632829    7.863987   20.436222    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979049    8.506657   18.968673    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714403    5.702982   20.412057    ( 0.0000,  0.0000,  0.0000)
  64 H      4.620559    7.280640   20.544652    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459547    2.120871   20.001943    ( 0.0000,  0.0000,  0.0000)
  66 O      3.820664    4.251089   19.578889    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104888    8.715560   19.929111    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850930    2.255651   21.026360    ( 0.0000,  0.0000,  0.0000)
  69 O      0.069109    6.783480   21.077985    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820861    8.755038   19.995644    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121051    4.463416   19.976880    ( 0.0000,  0.0000,  0.0000)
  72 O      5.149639    6.485829   20.843135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:56:44  -4.47   +inf  -265.903046    3             
iter:   2  05:57:47  -5.71  -3.62  -265.901834    3             
iter:   3  05:58:50  -5.58  -3.80  -265.901418    3             
iter:   4  05:59:53  -6.14  -3.94  -265.901254    2             
iter:   5  06:00:57  -5.92  -4.02  -265.901143    2             
iter:   6  06:02:00  -6.66  -4.16  -265.901077    2             
iter:   7  06:03:03  -5.99  -4.34  -265.901171    2             
iter:   8  06:04:06  -7.64  -4.57  -265.901147    2             

Converged after 8 iterations.

Dipole moment: (27.310442, 26.120298, -0.571683) |e|*Ang

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

Kinetic:       -618.994007
Potential:     +464.519930
External:        +0.000000
XC:            -122.078594
Entropy (-ST):   -0.554037
Local:          +10.928542
--------------------------
Free energy:   -266.178166
Extrapolated:  -265.901147

Fermi level: -2.79222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.06805    0.23510
  0   295     -2.96801    0.21324
  0   296     -2.95449    0.20879
  0   297     -2.81870    0.14146

  1   294     -3.12787    0.24158
  1   295     -3.07771    0.23639
  1   296     -3.02530    0.22785
  1   297     -2.90040    0.18671



Forces in eV/Ang:
  0 Cu    0.00360    0.00187    0.03467
  1 Cu    0.00276   -0.00236    0.04494
  2 Cu   -0.01217   -0.00137    0.04436
  3 Cu   -0.00155    0.00105    0.04854
  4 Cu    0.01579   -0.01336   -0.03563
  5 Cu    0.00998   -0.00504   -0.01935
  6 Cu    0.00862    0.00800   -0.01086
  7 Cu   -0.00006   -0.00474   -0.01256
  8 Cu    0.00013    0.00303    0.00260
  9 Cu    0.01117    0.00795    0.03138
 10 Cu   -0.00148    0.00106    0.00150
 11 Cu   -0.01003    0.00518    0.02945
 12 Cu   -0.01871    0.00412    0.01293
 13 Cu   -0.00702    0.01113    0.01503
 14 Cu   -0.01524   -0.00892    0.15556
 15 Cu   -0.00186    0.00402    0.00695
 16 Cu   -0.00631    0.00224    0.04450
 17 Cu    0.00170    0.01452    0.03246
 18 Cu   -0.00037   -0.00136    0.04676
 19 Cu    0.00204    0.00555    0.04540
 20 Cu    0.00379   -0.01340   -0.02356
 21 Cu    0.01029    0.00399   -0.02122
 22 Cu    0.00079   -0.00074   -0.00530
 23 Cu   -0.00217   -0.01454    0.02447
 24 Cu   -0.00231   -0.00175    0.00393
 25 Cu    0.00046    0.00108    0.00029
 26 Cu   -0.00117    0.00101    0.00412
 27 Cu   -0.00016   -0.00072    0.00886
 28 Cu   -0.00140   -0.00011    0.00762
 29 Cu   -0.00938   -0.01332    0.00653
 30 Cu    0.00955   -0.00056    0.04938
 31 Cu   -0.00007   -0.01105    0.02859
 32 Cu    0.01011    0.00495    0.00194
 33 Cu   -0.00465   -0.00221   -0.04023
 34 Cu   -0.00155    0.00525    0.00499
 35 Cu   -0.00439    0.00207   -0.00199
 36 Cu   -0.01360    0.00406   -0.00772
 37 Cu   -0.00142    0.00481    0.01499
 38 Cu    0.00756    0.00234    0.04975
 39 Cu   -0.00303    0.00295    0.04761
 40 Cu    0.00325   -0.00884   -0.02807
 41 Cu    0.01195   -0.01079   -0.03323
 42 Cu    0.00583    0.00991   -0.02900
 43 Cu   -0.00083    0.00230   -0.00185
 44 Cu   -0.00109    0.00132   -0.00003
 45 Cu   -0.00063   -0.00040    0.00689
 46 Cu   -0.00023   -0.00651   -0.00118
 47 Cu   -0.00298   -0.00016    0.00623
 48 H     0.00054   -0.01262    0.01030
 49 H     0.05507    0.00146    0.03535
 50 H    -0.05146    0.05734   -0.05725
 51 H    -0.04688   -0.02582   -0.15820
 52 H     0.29852   -0.16363    0.40247
 53 H     0.03901   -0.00744   -0.00601
 54 H    -0.04270    0.01204   -0.02231
 55 H    -0.03331    0.05576   -0.05784
 56 H    -0.01466   -0.04578   -0.22327
 57 H    -0.00407   -0.02276    0.00797
 58 H     0.00366   -0.02059    0.00054
 59 H     0.01998   -0.01334    0.00017
 60 H     0.00619   -0.03392   -0.02787
 61 H     0.01069    0.02603   -0.01743
 62 H     0.00310   -0.00187   -0.00434
 63 H     0.04038    0.05327   -0.04594
 64 H    -0.03135    0.02104   -0.01829
 65 O    -0.04401    0.01688   -0.06291
 66 O    -0.03628   -0.03587   -0.23801
 67 O     0.01130   -0.00242    0.00189
 68 O    -0.01840    0.09698   -0.05292
 69 O    -0.02742   -0.00986    0.00688
 70 O    -0.00131    0.03276    0.02499
 71 O     0.02597   -0.02232    0.00540
 72 O    -0.04053   -0.11794   -0.00362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179458    1.482070   14.196143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.461526    3.704162   14.192779    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741804    1.482931   14.197320    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021438    3.707446   14.203118    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326100    4.439317   16.296172    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.037514    2.215618   16.302051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738817    4.428822   16.395955    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468484    2.221243   16.309936    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742163    5.918177   14.206411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028416    8.149599   14.194185    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308612    5.924972   14.201395    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595843    8.154468   14.190030    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607167    6.669724   16.288764    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319596    8.896392   16.290658    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033751    6.667289   16.294715    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308131    1.479395   14.194727    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601526    3.705006   14.200465    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188544    4.441490   16.301068    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.605172    2.213709   16.282339    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176020    5.925246   14.198406    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458611    8.145881   14.191597    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746787    8.892924   16.271477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463148    6.667109   16.303193    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179008    8.895522   16.271888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288413    1.242012   20.054332    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095863    2.099957   19.081122    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836042    2.149889   20.871610    ( 0.0000,  0.0000,  0.0000)
  51 H      2.857705    4.297134   19.912843    ( 0.0000,  0.0000,  0.0000)
  52 H      3.613313    4.203858   18.115528    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631814    3.573059   20.082221    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980875    4.673819   19.017668    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476325    1.354014   20.769550    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236391    3.416317   20.080551    ( 0.0000,  0.0000,  0.0000)
  57 H      0.451199    5.909860   20.776815    ( 0.0000,  0.0000,  0.0000)
  58 H      6.765116    6.677749   20.972436    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798447    8.726409   20.038447    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006378    8.872201   19.030640    ( 0.0000,  0.0000,  0.0000)
  61 H      0.631251    7.861899   20.436455    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978985    8.503059   18.969017    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714981    5.699952   20.410375    ( 0.0000,  0.0000,  0.0000)
  64 H      4.618609    7.277198   20.544501    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460608    2.119993   20.000660    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818945    4.248910   19.576866    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104607    8.712955   19.929184    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852071    2.251771   21.024485    ( 0.0000,  0.0000,  0.0000)
  69 O      0.065946    6.782581   21.077409    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819943    8.752357   19.995420    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120830    4.462738   19.977552    ( 0.0000,  0.0000,  0.0000)
  72 O      5.147812    6.479003   20.842847    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:09:22  -4.22   +inf  -265.909000    3             
iter:   2  06:10:26  -4.82  -3.29  -265.905401    3             
iter:   3  06:11:29  -5.38  -3.40  -265.902901    3             
iter:   4  06:12:32  -5.56  -3.68  -265.902174    3             
iter:   5  06:13:35  -5.54  -3.93  -265.902061    3             
iter:   6  06:14:38  -6.29  -3.94  -265.901876    3             
iter:   7  06:15:42  -5.90  -4.23  -265.901930    2             
iter:   8  06:16:45  -7.38  -4.39  -265.901912    2             
iter:   9  06:17:48  -6.26  -4.44  -265.901874    2             
iter:  10  06:18:52  -7.84  -4.67  -265.901876    2             

Converged after 10 iterations.

Dipole moment: (27.401670, 26.292659, -0.570937) |e|*Ang

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

Kinetic:       -618.668596
Potential:     +464.226494
External:        +0.000000
XC:            -122.117926
Entropy (-ST):   -0.554057
Local:          +10.935181
--------------------------
Free energy:   -266.178904
Extrapolated:  -265.901876

Fermi level: -2.79131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.06686    0.23505
  0   295     -2.96702    0.21321
  0   296     -2.95390    0.20890
  0   297     -2.81769    0.14139

  1   294     -3.12694    0.24158
  1   295     -3.07655    0.23636
  1   296     -3.02440    0.22785
  1   297     -2.89972    0.18682



Forces in eV/Ang:
  0 Cu    0.00370    0.00187    0.03496
  1 Cu    0.00307   -0.00202    0.04570
  2 Cu   -0.01283   -0.00138    0.04355
  3 Cu   -0.00192    0.00139    0.04896
  4 Cu    0.01705   -0.01218   -0.03424
  5 Cu    0.01040   -0.00470   -0.01815
  6 Cu    0.00775    0.00938   -0.00822
  7 Cu    0.00011   -0.00407   -0.01160
  8 Cu   -0.00003    0.00239    0.00256
  9 Cu    0.00746    0.00622    0.02805
 10 Cu    0.00020   -0.00158   -0.00063
 11 Cu   -0.00528    0.00384    0.02197
 12 Cu   -0.01411    0.00345    0.01262
 13 Cu   -0.00929    0.00830    0.01808
 14 Cu   -0.01906   -0.01738    0.15238
 15 Cu   -0.00057    0.00420    0.01129
 16 Cu   -0.00633    0.00199    0.04503
 17 Cu    0.00162    0.01483    0.03162
 18 Cu   -0.00027   -0.00144    0.04825
 19 Cu    0.00243    0.00538    0.04588
 20 Cu    0.00379   -0.01330   -0.02278
 21 Cu    0.00953    0.00282   -0.01972
 22 Cu    0.00115   -0.00104   -0.00408
 23 Cu   -0.00177   -0.00934    0.01968
 24 Cu   -0.00136   -0.00247    0.00387
 25 Cu    0.00179    0.00232   -0.00173
 26 Cu   -0.00182    0.00204    0.00476
 27 Cu    0.00068   -0.00064    0.00848
 28 Cu   -0.00302    0.00012    0.00520
 29 Cu   -0.00631   -0.00736    0.00685
 30 Cu    0.01006   -0.00053    0.04884
 31 Cu   -0.00009   -0.01126    0.02848
 32 Cu    0.01073    0.00508    0.00319
 33 Cu   -0.00354   -0.00185   -0.03906
 34 Cu   -0.00163    0.00509    0.00582
 35 Cu   -0.00554    0.00178   -0.00262
 36 Cu   -0.01683    0.00313   -0.00526
 37 Cu    0.00018    0.00417    0.00758
 38 Cu    0.00745    0.00210    0.05012
 39 Cu   -0.00337    0.00285    0.04803
 40 Cu    0.00407   -0.00930   -0.02716
 41 Cu    0.01251   -0.01241   -0.03125
 42 Cu    0.00730    0.00960   -0.02781
 43 Cu   -0.00099    0.00297   -0.00366
 44 Cu   -0.00106    0.00141   -0.00067
 45 Cu    0.00122    0.00077    0.01046
 46 Cu   -0.00373   -0.00258    0.00084
 47 Cu   -0.00176    0.00023    0.00502
 48 H    -0.01709    0.01794    0.00712
 49 H     0.01574    0.00085   -0.07329
 50 H    -0.02627    0.05597   -0.05317
 51 H    -0.04345   -0.02260   -0.16585
 52 H     0.30600   -0.15359    0.40579
 53 H     0.03453   -0.01659   -0.00459
 54 H    -0.03458    0.00614    0.00450
 55 H    -0.02567    0.08497   -0.03984
 56 H    -0.01556   -0.04688   -0.21158
 57 H    -0.00929   -0.01148    0.00977
 58 H    -0.00299   -0.02458   -0.00210
 59 H     0.00203   -0.00722    0.00320
 60 H    -0.00077   -0.03794   -0.00390
 61 H     0.01074    0.02871   -0.01662
 62 H     0.00184    0.00182   -0.01047
 63 H    -0.02226   -0.05323   -0.10631
 64 H     0.02254   -0.06041    0.01123
 65 O     0.02370   -0.02026    0.06443
 66 O    -0.05182   -0.04448   -0.24073
 67 O     0.00764    0.00035    0.00663
 68 O    -0.06206    0.06788   -0.05663
 69 O    -0.00700   -0.01467    0.00625
 70 O     0.03714    0.02957   -0.00203
 71 O     0.02722   -0.00303   -0.02534
 72 O    -0.03313    0.10614    0.03347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180298    1.482431   14.196891    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462662    3.704483   14.193694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742157    1.483342   14.197841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021502    3.707793   14.204960    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327584    4.439812   16.295720    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038979    2.216011   16.302087    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739545    4.428952   16.399070    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470071    2.222028   16.311325    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742766    5.917313   14.207407    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028806    8.149923   14.194283    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309167    5.925073   14.201421    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596461    8.154402   14.190318    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608504    6.669934   16.289307    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320679    8.896498   16.291128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034681    6.667121   16.294234    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308888    1.479702   14.194917    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602778    3.705180   14.200891    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190768    4.441827   16.302142    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606471    2.214276   16.283170    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176603    5.925219   14.198885    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459321    8.145819   14.191763    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747756    8.893152   16.271841    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464649    6.667273   16.303044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180132    8.895753   16.272440    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289356    1.240073   20.054071    ( 0.0000,  0.0000,  0.0000)
  49 H      7.095615    2.097749   19.081256    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836787    2.146286   20.866964    ( 0.0000,  0.0000,  0.0000)
  51 H      2.856856    4.294233   19.914315    ( 0.0000,  0.0000,  0.0000)
  52 H      3.602674    4.191727   18.115557    ( 0.0000,  0.0000,  0.0000)
  53 H      0.633016    3.572121   20.082181    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978571    4.674490   19.018419    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477915    1.349890   20.763360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.234962    3.413426   20.075391    ( 0.0000,  0.0000,  0.0000)
  57 H      0.448852    5.908431   20.778235    ( 0.0000,  0.0000,  0.0000)
  58 H      6.761780    6.675418   20.971953    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797590    8.721583   20.037510    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006074    8.867641   19.029723    ( 0.0000,  0.0000,  0.0000)
  61 H      0.629347    7.859720   20.436650    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978720    8.498931   18.969101    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714376    5.693845   20.407080    ( 0.0000,  0.0000,  0.0000)
  64 H      4.617674    7.271126   20.545053    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463368    2.118196   20.001609    ( 0.0000,  0.0000,  0.0000)
  66 O      3.816937    4.246475   19.574918    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104421    8.709903   19.929495    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852548    2.246430   21.021984    ( 0.0000,  0.0000,  0.0000)
  69 O      0.062470    6.781598   21.076822    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819893    8.749578   19.994783    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120464    4.462586   19.977668    ( 0.0000,  0.0000,  0.0000)
  72 O      5.145820    6.476227   20.843507    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:23:06  -4.16   +inf  -265.907429    3             
iter:   2  06:24:09  -4.97  -3.34  -265.904677    3             
iter:   3  06:25:13  -5.48  -3.47  -265.903560    3             
iter:   4  06:26:16  -5.78  -3.63  -265.902935    3             
iter:   5  06:27:19  -5.62  -3.89  -265.902721    3             
iter:   6  06:28:22  -6.22  -3.91  -265.902573    3             
iter:   7  06:29:26  -6.25  -4.25  -265.902623    2             
iter:   8  06:30:29  -7.33  -4.43  -265.902624    2             
iter:   9  06:31:32  -6.59  -4.45  -265.902594    2             
iter:  10  06:32:36  -7.77  -4.64  -265.902608    2             

Converged after 10 iterations.

Dipole moment: (27.511428, 26.489464, -0.574220) |e|*Ang

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

Kinetic:       -618.752298
Potential:     +464.280236
External:        +0.000000
XC:            -122.083523
Entropy (-ST):   -0.554024
Local:          +10.929991
--------------------------
Free energy:   -266.179620
Extrapolated:  -265.902608

Fermi level: -2.79396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.06922    0.23502
  0   295     -2.96954    0.21317
  0   296     -2.95691    0.20903
  0   297     -2.82016    0.14129

  1   294     -3.12976    0.24159
  1   295     -3.07883    0.23631
  1   296     -3.02701    0.22784
  1   297     -2.90257    0.18691



Forces in eV/Ang:
  0 Cu    0.00383    0.00213    0.03439
  1 Cu    0.00308   -0.00168    0.04527
  2 Cu   -0.01293   -0.00113    0.04278
  3 Cu   -0.00200    0.00175    0.04843
  4 Cu    0.01849   -0.01132   -0.03162
  5 Cu    0.01045   -0.00424   -0.01667
  6 Cu    0.00740    0.01090   -0.00457
  7 Cu    0.00058   -0.00323   -0.01016
  8 Cu   -0.00103    0.00096    0.00209
  9 Cu    0.00321    0.00413    0.02370
 10 Cu    0.00202   -0.00458   -0.00193
 11 Cu   -0.00009    0.00250    0.01338
 12 Cu   -0.01175    0.00419    0.01405
 13 Cu   -0.01012    0.00526    0.02113
 14 Cu   -0.02046   -0.02227    0.14159
 15 Cu   -0.00040    0.00275    0.01244
 16 Cu   -0.00628    0.00190    0.04435
 17 Cu    0.00158    0.01434    0.03081
 18 Cu   -0.00025   -0.00162    0.04780
 19 Cu    0.00255    0.00495    0.04510
 20 Cu    0.00423   -0.01291   -0.02145
 21 Cu    0.00952    0.00144   -0.01764
 22 Cu    0.00153   -0.00150   -0.00310
 23 Cu   -0.00112   -0.00374    0.01648
 24 Cu    0.00032   -0.00259    0.00461
 25 Cu    0.00301    0.00330   -0.00179
 26 Cu   -0.00248    0.00351    0.00558
 27 Cu   -0.00037    0.00051    0.00669
 28 Cu   -0.00339   -0.00036    0.00362
 29 Cu   -0.00339   -0.00224    0.00754
 30 Cu    0.01001   -0.00030    0.04833
 31 Cu   -0.00005   -0.01087    0.02804
 32 Cu    0.01157    0.00564    0.00553
 33 Cu   -0.00288   -0.00178   -0.03725
 34 Cu   -0.00170    0.00416    0.00664
 35 Cu   -0.00775    0.00108   -0.00354
 36 Cu   -0.02086    0.00387   -0.00616
 37 Cu   -0.00049    0.00182    0.00754
 38 Cu    0.00733    0.00190    0.04960
 39 Cu   -0.00349    0.00236    0.04727
 40 Cu    0.00428   -0.00949   -0.02577
 41 Cu    0.01314   -0.01372   -0.02904
 42 Cu    0.00802    0.00933   -0.02624
 43 Cu   -0.00203    0.00392   -0.00450
 44 Cu   -0.00199    0.00245   -0.00016
 45 Cu    0.00220    0.00019    0.00955
 46 Cu   -0.00676    0.00123    0.00240
 47 Cu   -0.00176   -0.00011    0.00425
 48 H    -0.00083   -0.00487    0.01073
 49 H     0.04875    0.00398   -0.00091
 50 H    -0.04061    0.05748   -0.04201
 51 H    -0.05034   -0.01540   -0.16594
 52 H     0.31378   -0.14052    0.40018
 53 H     0.03212   -0.01784   -0.00342
 54 H    -0.03336    0.00780   -0.00163
 55 H    -0.03902    0.06058   -0.03754
 56 H    -0.00943   -0.05562   -0.19154
 57 H    -0.01278   -0.00144    0.01244
 58 H    -0.00582   -0.02188   -0.00266
 59 H     0.02835    0.00053    0.00473
 60 H    -0.00223   -0.03908   -0.00355
 61 H     0.01068    0.02881   -0.01452
 62 H     0.00449    0.00885    0.00768
 63 H     0.04262    0.07098   -0.03679
 64 H    -0.04039    0.03604   -0.02483
 65 O    -0.04018    0.00896   -0.03458
 66 O    -0.04828   -0.04261   -0.23814
 67 O     0.00858   -0.00575   -0.01914
 68 O    -0.02815    0.09827   -0.05370
 69 O     0.00376   -0.02625    0.00765
 70 O     0.00128    0.02445   -0.00751
 71 O     0.02860   -0.00661   -0.01300
 72 O    -0.03772   -0.15469   -0.00797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181232    1.482849   14.197859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463800    3.704815   14.194813    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742637    1.483661   14.198328    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021851    3.708256   14.207025    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329619    4.440599   16.295357    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040583    2.216341   16.302443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740178    4.428854   16.403196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472059    2.223051   16.313309    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743476    5.916615   14.208479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029268    8.150284   14.194477    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309892    5.925374   14.201268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596995    8.154543   14.190831    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610103    6.670257   16.289970    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321824    8.896600   16.291632    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036017    6.667304   16.293733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309737    1.480171   14.195253    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604155    3.705446   14.201275    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193157    4.442369   16.303508    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608010    2.214908   16.284164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177211    5.925318   14.199287    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459980    8.145828   14.191910    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.748960    8.893488   16.272478    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466112    6.667928   16.302880    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.181361    8.896071   16.273105    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290997    1.237456   20.053892    ( 0.0000,  0.0000,  0.0000)
  49 H      7.096280    2.095268   19.082361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837360    2.141738   20.861192    ( 0.0000,  0.0000,  0.0000)
  51 H      2.855546    4.291157   19.915306    ( 0.0000,  0.0000,  0.0000)
  52 H      3.590266    4.176289   18.115182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.635215    3.570812   20.082139    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975568    4.675436   19.019286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479300    1.344672   20.755643    ( 0.0000,  0.0000,  0.0000)
  56 H      4.232960    3.409520   20.069918    ( 0.0000,  0.0000,  0.0000)
  57 H      0.445878    5.907332   20.780025    ( 0.0000,  0.0000,  0.0000)
  58 H      6.757743    6.672531   20.971234    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797367    8.716243   20.036640    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005202    8.861370   19.028582    ( 0.0000,  0.0000,  0.0000)
  61 H      0.627050    7.857422   20.436904    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978341    8.494496   18.969670    ( 0.0000,  0.0000,  0.0000)
  63 H      4.715248    5.689655   20.404975    ( 0.0000,  0.0000,  0.0000)
  64 H      4.615173    7.266240   20.544850    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465409    2.116568   20.000906    ( 0.0000,  0.0000,  0.0000)
  66 O      3.814748    4.243830   19.572971    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104388    8.706035   19.928922    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853706    2.240674   21.018794    ( 0.0000,  0.0000,  0.0000)
  69 O      0.059131    6.779982   21.076311    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819289    8.746518   19.993355    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120000    4.462926   19.977605    ( 0.0000,  0.0000,  0.0000)
  72 O      5.143441    6.466716   20.843443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:35:20  -3.93   +inf  -265.920164    4             
iter:   2  06:36:23  -4.35  -3.08  -265.911671    3             
iter:   3  06:37:26  -4.99  -3.21  -265.904794    3             
iter:   4  06:38:29  -5.50  -3.51  -265.903466    3             
iter:   5  06:39:33  -5.31  -3.80  -265.903262    3             
iter:   6  06:40:36  -6.04  -3.70  -265.902849    3             
iter:   7  06:41:39  -5.91  -4.01  -265.902847    2             
iter:   8  06:42:43  -6.86  -4.30  -265.902862    2             
iter:   9  06:43:46  -6.44  -4.32  -265.902837    2             
iter:  10  06:44:49  -7.46  -4.52  -265.902854    2             

Converged after 10 iterations.

Dipole moment: (27.593781, 26.723581, -0.575791) |e|*Ang

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

Kinetic:       -618.707357
Potential:     +464.252448
External:        +0.000000
XC:            -122.103149
Entropy (-ST):   -0.553991
Local:          +10.932199
--------------------------
Free energy:   -266.179850
Extrapolated:  -265.902854

Fermi level: -2.79485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.06972    0.23496
  0   295     -2.97039    0.21316
  0   296     -2.95827    0.20918
  0   297     -2.82092    0.14120

  1   294     -3.13091    0.24161
  1   295     -3.07920    0.23625
  1   296     -3.02791    0.22784
  1   297     -2.90364    0.18700



Forces in eV/Ang:
  0 Cu    0.00398    0.00235    0.03469
  1 Cu    0.00304   -0.00146    0.04584
  2 Cu   -0.01304   -0.00097    0.04262
  3 Cu   -0.00205    0.00195    0.04885
  4 Cu    0.02013   -0.00985   -0.02706
  5 Cu    0.01052   -0.00367   -0.01436
  6 Cu    0.00670    0.01266    0.00006
  7 Cu    0.00102   -0.00225   -0.00796
  8 Cu   -0.00095    0.00038    0.00104
  9 Cu    0.00027    0.00235    0.01823
 10 Cu    0.00308   -0.00591   -0.00316
 11 Cu    0.00309    0.00132    0.00502
 12 Cu   -0.01141    0.00284    0.01925
 13 Cu   -0.00779    0.00407    0.02620
 14 Cu   -0.01723   -0.02365    0.12710
 15 Cu   -0.00300   -0.00102    0.01530
 16 Cu   -0.00629    0.00196    0.04467
 17 Cu    0.00157    0.01392    0.03086
 18 Cu   -0.00020   -0.00159    0.04862
 19 Cu    0.00264    0.00460    0.04525
 20 Cu    0.00464   -0.01243   -0.01984
 21 Cu    0.00894   -0.00025   -0.01446
 22 Cu    0.00209   -0.00208   -0.00189
 23 Cu   -0.00085   -0.00022    0.01382
 24 Cu    0.00096   -0.00204    0.00306
 25 Cu    0.00331    0.00264   -0.00127
 26 Cu   -0.00200    0.00460    0.00421
 27 Cu   -0.00255    0.00073    0.00889
 28 Cu   -0.00267    0.00169    0.00664
 29 Cu   -0.00198   -0.00070    0.01181
 30 Cu    0.00993   -0.00020    0.04828
 31 Cu   -0.00001   -0.01061    0.02836
 32 Cu    0.01259    0.00632    0.00887
 33 Cu   -0.00179   -0.00165   -0.03424
 34 Cu   -0.00241    0.00377    0.00711
 35 Cu   -0.00972    0.00025   -0.00383
 36 Cu   -0.02729    0.00384   -0.00365
 37 Cu   -0.00230    0.00020    0.00753
 38 Cu    0.00726    0.00190    0.05007
 39 Cu   -0.00360    0.00193    0.04763
 40 Cu    0.00456   -0.00965   -0.02381
 41 Cu    0.01363   -0.01531   -0.02603
 42 Cu    0.00934    0.00895   -0.02331
 43 Cu   -0.00226    0.00384   -0.00574
 44 Cu   -0.00222    0.00406   -0.00064
 45 Cu    0.00202    0.00014    0.00995
 46 Cu   -0.00785    0.00335    0.00629
 47 Cu   -0.00188    0.00219    0.00566
 48 H    -0.01137    0.01322    0.00767
 49 H     0.03526    0.00372   -0.04868
 50 H    -0.02659    0.05772   -0.03529
 51 H    -0.05111   -0.00918   -0.16789
 52 H     0.32228   -0.12539    0.39923
 53 H     0.03114   -0.00904   -0.00558
 54 H    -0.03342    0.01117   -0.01803
 55 H    -0.03512    0.07681   -0.02252
 56 H    -0.00834   -0.05167   -0.17725
 57 H     0.00299   -0.03290    0.00048
 58 H     0.01815   -0.02235    0.00029
 59 H     0.01613    0.00575    0.00614
 60 H     0.00333   -0.03762   -0.03657
 61 H     0.01329    0.02706   -0.01591
 62 H    -0.00139    0.00177   -0.03274
 63 H    -0.04278   -0.08175   -0.12337
 64 H     0.03554   -0.08009    0.01822
 65 O    -0.00584   -0.01032    0.02489
 66 O    -0.05505   -0.06754   -0.24001
 67 O     0.01043    0.01015    0.02748
 68 O    -0.05400    0.07763   -0.05245
 69 O    -0.04647    0.01643    0.02166
 70 O     0.02271    0.00424    0.03395
 71 O     0.02661   -0.02719    0.00871
 72 O    -0.02676    0.16900    0.04250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182283    1.483327   14.199030    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464766    3.705079   14.195864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743308    1.483822   14.198728    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022685    3.708808   14.208863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332249    4.441661   16.295388    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042444    2.216586   16.303463    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740867    4.428465   16.407818    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474385    2.224289   16.316232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744308    5.916313   14.209523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029839    8.150724   14.194682    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310821    5.925876   14.200953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597447    8.154987   14.191523    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611860    6.670746   16.290870    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323049    8.896836   16.292319    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037851    6.668013   16.293435    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310636    1.480816   14.195776    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605542    3.705778   14.201594    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195389    4.443167   16.305350    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609700    2.215561   16.285336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177826    5.925561   14.199537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460550    8.146042   14.191980    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750406    8.893992   16.273434    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467423    6.669334   16.302845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182693    8.896682   16.273960    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292945    1.234968   20.053650    ( 0.0000,  0.0000,  0.0000)
  49 H      7.097453    2.092498   19.082174    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838376    2.136228   20.854316    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853667    4.288367   19.915373    ( 0.0000,  0.0000,  0.0000)
  52 H      3.576401    4.156662   18.114418    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638460    3.569542   20.081959    ( 0.0000,  0.0000,  0.0000)
  54 H      0.971689    4.676937   19.019433    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480602    1.339198   20.746674    ( 0.0000,  0.0000,  0.0000)
  56 H      4.230482    3.404672   20.064565    ( 0.0000,  0.0000,  0.0000)
  57 H      0.443050    5.904971   20.781598    ( 0.0000,  0.0000,  0.0000)
  58 H      6.754191    6.669012   20.970412    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797227    8.710695   20.035903    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003931    8.853164   19.025427    ( 0.0000,  0.0000,  0.0000)
  61 H      0.624462    7.854893   20.437157    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977551    8.489383   18.968733    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713411    5.679930   20.399794    ( 0.0000,  0.0000,  0.0000)
  64 H      4.614795    7.256873   20.545995    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468313    2.114169   20.001267    ( 0.0000,  0.0000,  0.0000)
  66 O      3.812068    4.239643   19.570665    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104613    8.702062   19.929701    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854385    2.233517   21.014914    ( 0.0000,  0.0000,  0.0000)
  69 O      0.053428    6.779842   21.076623    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819124    8.742208   19.993140    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119355    4.462720   19.978467    ( 0.0000,  0.0000,  0.0000)
  72 O      5.141229    6.466206   20.845139    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:50:08  -3.84   +inf  -265.906590    3             
iter:   2  06:51:12  -5.09  -3.30  -265.903204    3             
iter:   3  06:52:15  -5.12  -3.49  -265.902230    3             
iter:   4  06:53:18  -5.14  -3.66  -265.902953    2             
iter:   5  06:54:21  -5.58  -3.50  -265.901445    2             
iter:   6  06:55:24  -5.68  -3.88  -265.901153    2             
iter:   7  06:56:28  -5.94  -4.12  -265.901237    2             
iter:   8  06:57:31  -7.14  -4.23  -265.901198    2             
iter:   9  06:58:34  -6.26  -4.30  -265.901166    2             
iter:  10  06:59:38  -7.35  -4.54  -265.901160    2             
iter:  11  07:00:41  -7.82  -4.67  -265.901142    2             

Converged after 11 iterations.

Dipole moment: (27.831935, 26.994403, -0.583434) |e|*Ang

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

Kinetic:       -618.975274
Potential:     +464.418247
External:        +0.000000
XC:            -121.990449
Entropy (-ST):   -0.553991
Local:          +10.923330
--------------------------
Free energy:   -266.178137
Extrapolated:  -265.901142

Fermi level: -2.80092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07509    0.23486
  0   295     -2.97663    0.21321
  0   296     -2.96491    0.20938
  0   297     -2.82710    0.14127

  1   294     -3.13761    0.24166
  1   295     -3.08444    0.23614
  1   296     -3.03407    0.22786
  1   297     -2.90989    0.18708



Forces in eV/Ang:
  0 Cu    0.00400    0.00205    0.03643
  1 Cu    0.00278   -0.00227    0.04716
  2 Cu   -0.01300   -0.00150    0.04383
  3 Cu   -0.00205    0.00121    0.05022
  4 Cu    0.02080   -0.00912   -0.02443
  5 Cu    0.01078   -0.00401   -0.01442
  6 Cu    0.00713    0.01403    0.00203
  7 Cu    0.00122   -0.00283   -0.00821
  8 Cu    0.00066    0.00093   -0.00117
  9 Cu   -0.00107    0.00239    0.01712
 10 Cu    0.00298   -0.00532   -0.00183
 11 Cu    0.00252    0.00109    0.00048
 12 Cu   -0.01341   -0.00028    0.01200
 13 Cu   -0.01183    0.00642    0.02497
 14 Cu   -0.02094   -0.03111    0.10319
 15 Cu   -0.00255    0.00346    0.01533
 16 Cu   -0.00616    0.00271    0.04601
 17 Cu    0.00163    0.01432    0.03262
 18 Cu   -0.00031   -0.00096    0.04995
 19 Cu    0.00276    0.00513    0.04665
 20 Cu    0.00538   -0.01193   -0.02002
 21 Cu    0.00883    0.00020   -0.01330
 22 Cu    0.00324   -0.00122   -0.00220
 23 Cu   -0.00198    0.00136    0.01347
 24 Cu    0.00057   -0.00194    0.00056
 25 Cu    0.00396    0.00236   -0.00030
 26 Cu   -0.00038    0.00272    0.00040
 27 Cu   -0.00231    0.00057   -0.00090
 28 Cu   -0.00245    0.00387    0.00078
 29 Cu   -0.00375   -0.00095    0.00361
 30 Cu    0.00981   -0.00086    0.04959
 31 Cu    0.00020   -0.01122    0.02977
 32 Cu    0.01399    0.00609    0.01020
 33 Cu   -0.00058   -0.00158   -0.03312
 34 Cu   -0.00351    0.00275    0.00593
 35 Cu   -0.00940    0.00133   -0.00378
 36 Cu   -0.02472    0.00047   -0.00865
 37 Cu   -0.00070    0.00183    0.00191
 38 Cu    0.00717    0.00255    0.05193
 39 Cu   -0.00381    0.00244    0.04917
 40 Cu    0.00455   -0.00978   -0.02338
 41 Cu    0.01401   -0.01592   -0.02469
 42 Cu    0.00984    0.00976   -0.02190
 43 Cu   -0.00155    0.00330   -0.00548
 44 Cu   -0.00129    0.00433   -0.00154
 45 Cu    0.00123    0.00241    0.00331
 46 Cu   -0.00788   -0.00057   -0.00013
 47 Cu   -0.00041    0.00448    0.00027
 48 H    -0.00538   -0.00030    0.01084
 49 H     0.05722    0.00550   -0.00357
 50 H    -0.04921    0.06067   -0.02101
 51 H    -0.05322   -0.00629   -0.16010
 52 H     0.33120   -0.10612    0.38225
 53 H     0.00725   -0.03627    0.00121
 54 H    -0.02126   -0.00276    0.04318
 55 H    -0.04603    0.05447   -0.01622
 56 H    -0.00394   -0.06042   -0.14933
 57 H    -0.03322    0.06076    0.03370
 58 H    -0.03978   -0.01078   -0.00217
 59 H     0.01713    0.01182    0.01246
 60 H    -0.01226   -0.04719    0.05690
 61 H     0.01063    0.02802   -0.01130
 62 H     0.01094    0.02298    0.05092
 63 H     0.12886    0.24537    0.06426
 64 H    -0.12049    0.16687   -0.06927
 65 O    -0.04404    0.00588   -0.03493
 66 O    -0.05245   -0.07144   -0.23162
 67 O    -0.00446   -0.01092   -0.07020
 68 O    -0.01605    0.09638   -0.06406
 69 O     0.06639   -0.09689   -0.00898
 70 O     0.02838    0.00980   -0.08562
 71 O     0.03415    0.01568   -0.05940
 72 O    -0.05590   -0.46161   -0.07346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183554    1.483931   14.200309    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465465    3.705305   14.196790    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744168    1.483867   14.199122    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023980    3.709465   14.210178    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335302    4.442863   16.295453    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044331    2.216955   16.305151    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741366    4.427409   16.411941    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477115    2.226193   16.320301    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745188    5.916521   14.210578    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030498    8.151268   14.194739    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311996    5.926582   14.200540    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597898    8.155655   14.192181    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613761    6.671437   16.291466    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324353    8.897377   16.292855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040059    6.669298   16.292893    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311503    1.481605   14.196429    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606912    3.706241   14.201846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197538    4.444078   16.307399    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611603    2.216367   16.286375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178476    5.925932   14.199634    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461065    8.146544   14.191882    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752044    8.894858   16.274336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468509    6.671413   16.302497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184211    8.897824   16.274696    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295499    1.231966   20.053508    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100451    2.089547   19.082746    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838658    2.130065   20.846886    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851112    4.286141   19.914396    ( 0.0000,  0.0000,  0.0000)
  52 H      3.562081    4.131945   18.112841    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641422    3.566792   20.081993    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967472    4.678321   19.022210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481176    1.332656   20.736534    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227839    3.398262   20.060422    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438435    5.906368   20.784765    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748058    6.665481   20.969371    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797212    8.705379   20.035644    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001346    8.842295   19.025152    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621464    7.852202   20.437641    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977008    8.484717   18.970669    ( 0.0000,  0.0000,  0.0000)
  63 H      4.718018    5.682231   20.401460    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608223    7.256271   20.543822    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470143    2.111749   19.999744    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808987    4.233615   19.567928    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104314    8.696887   19.926680    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856405    2.226063   21.009641    ( 0.0000,  0.0000,  0.0000)
  69 O      0.051441    6.775036   21.076125    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819756    8.737046   19.987676    ( 0.0000,  0.0000,  0.0000)
  71 O      1.119012    4.464235   19.976552    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137573    6.441084   20.842371    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:28  -3.33   +inf  -265.995937    4             
iter:   2  07:05:31  -3.53  -2.68  -265.953141    3             
iter:   3  07:06:34  -4.22  -2.80  -265.901163    3             
iter:   4  07:07:37  -4.71  -3.17  -265.893339    3             
iter:   5  07:08:41  -4.43  -3.44  -265.892112    3             
iter:   6  07:09:44  -5.16  -3.30  -265.888919    3             
iter:   7  07:10:47  -5.12  -3.63  -265.888292    3             
iter:   8  07:11:51  -6.07  -3.95  -265.888408    2             
iter:   9  07:12:54  -5.73  -3.91  -265.888216    2             
iter:  10  07:13:57  -6.78  -4.20  -265.888235    2             
iter:  11  07:15:00  -6.11  -4.26  -265.888135    3             
iter:  12  07:16:04  -7.13  -4.45  -265.888115    2             
iter:  13  07:17:07  -7.10  -4.56  -265.888109    2             
iter:  14  07:18:10  -7.05  -4.58  -265.888138    2             
iter:  15  07:19:13  -7.82  -4.79  -265.888142    2             

Converged after 15 iterations.

Dipole moment: (27.818421, 27.283260, -0.574519) |e|*Ang

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

Kinetic:       -618.469917
Potential:     +464.120102
External:        +0.000000
XC:            -122.193446
Entropy (-ST):   -0.553952
Local:          +10.932095
--------------------------
Free energy:   -266.165118
Extrapolated:  -265.888142

Fermi level: -2.79359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.06723    0.23478
  0   295     -2.96969    0.21333
  0   296     -2.95833    0.20964
  0   297     -2.81994    0.14138

  1   294     -3.13079    0.24170
  1   295     -3.07622    0.23602
  1   296     -3.02685    0.22789
  1   297     -2.90259    0.18710



Forces in eV/Ang:
  0 Cu    0.00426    0.00236    0.03708
  1 Cu    0.00275   -0.00249    0.04803
  2 Cu   -0.01317   -0.00123    0.04408
  3 Cu   -0.00207    0.00098    0.05098
  4 Cu    0.02203   -0.00787   -0.01772
  5 Cu    0.01065   -0.00272   -0.01189
  6 Cu    0.00699    0.01473    0.00608
  7 Cu    0.00227   -0.00159   -0.00614
  8 Cu    0.00214    0.00220   -0.00256
  9 Cu    0.00201    0.00232    0.01592
 10 Cu    0.00232   -0.00087    0.00021
 11 Cu   -0.00114    0.00068    0.00046
 12 Cu   -0.01955    0.00035    0.01558
 13 Cu   -0.00933    0.00961    0.02462
 14 Cu   -0.01471   -0.02446    0.08319
 15 Cu   -0.00528   -0.00074    0.01360
 16 Cu   -0.00610    0.00286    0.04631
 17 Cu    0.00145    0.01420    0.03307
 18 Cu   -0.00020   -0.00089    0.05098
 19 Cu    0.00300    0.00508    0.04690
 20 Cu    0.00619   -0.01064   -0.01911
 21 Cu    0.00774   -0.00076   -0.00918
 22 Cu    0.00413   -0.00170   -0.00153
 23 Cu   -0.00188   -0.00228    0.01586
 24 Cu    0.00030   -0.00032   -0.00134
 25 Cu    0.00171    0.00016    0.00251
 26 Cu    0.00193    0.00349   -0.00263
 27 Cu   -0.00316    0.00052    0.00454
 28 Cu   -0.00051    0.00557    0.00395
 29 Cu   -0.00836   -0.00748    0.00864
 30 Cu    0.00968   -0.00074    0.05002
 31 Cu    0.00019   -0.01133    0.03035
 32 Cu    0.01519    0.00713    0.01459
 33 Cu    0.00069   -0.00220   -0.02929
 34 Cu   -0.00390    0.00302    0.00524
 35 Cu   -0.00931    0.00019   -0.00289
 36 Cu   -0.02608    0.00296   -0.01005
 37 Cu   -0.00169    0.00202    0.00111
 38 Cu    0.00695    0.00257    0.05250
 39 Cu   -0.00393    0.00228    0.04969
 40 Cu    0.00442   -0.00908   -0.02151
 41 Cu    0.01443   -0.01696   -0.02153
 42 Cu    0.01191    0.00935   -0.01734
 43 Cu    0.00091    0.00210   -0.00371
 44 Cu   -0.00007    0.00583   -0.00167
 45 Cu   -0.00142    0.00056    0.00285
 46 Cu   -0.00305   -0.00415    0.00599
 47 Cu    0.00172    0.00572    0.00244
 48 H    -0.02709    0.03133    0.00189
 49 H     0.02151    0.00682   -0.10209
 50 H     0.00889    0.05870   -0.02162
 51 H    -0.03833   -0.01306   -0.15945
 52 H     0.34385   -0.08377    0.39506
 53 H     0.03744    0.04648   -0.01568
 54 H    -0.04225    0.02899   -0.11728
 55 H    -0.02162    0.09700    0.01004
 56 H    -0.01838   -0.03427   -0.14385
 57 H     0.07980   -0.19455   -0.05662
 58 H     0.09500   -0.03445    0.01072
 59 H     0.03485    0.01017    0.00215
 60 H     0.03993   -0.01518   -0.21660
 61 H     0.03192    0.02791   -0.02840
 62 H    -0.01637   -0.02116   -0.15244
 63 H    -0.36583   -0.66848   -0.46519
 64 H     0.27557   -0.46008    0.15023
 65 O     0.01932   -0.01739    0.07834
 66 O    -0.06463   -0.10500   -0.25225
 67 O     0.02278    0.03232    0.16853
 68 O    -0.10141    0.05992   -0.05080
 69 O    -0.21242    0.20714    0.07140
 70 O    -0.03371   -0.05923    0.24194
 71 O     0.01222   -0.11960    0.13370
 72 O     0.05666    1.20395    0.25913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183616    1.483979   14.200317    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465447    3.705307   14.196764    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744196    1.483899   14.199147    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024021    3.709487   14.210073    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335279    4.442904   16.295505    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044351    2.217040   16.305294    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741373    4.427350   16.411752    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477165    2.226324   16.320547    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745194    5.916575   14.210632    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030512    8.151309   14.194685    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312018    5.926598   14.200558    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597924    8.155710   14.192137    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613768    6.671483   16.291462    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324385    8.897467   16.292854    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040060    6.669338   16.292898    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311485    1.481641   14.196449    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606892    3.706255   14.201839    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197469    4.444138   16.307401    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611624    2.216409   16.286333    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178507    5.925947   14.199620    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461066    8.146632   14.191838    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752045    8.894922   16.274311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468502    6.671521   16.302480    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184270    8.897965   16.274688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295377    1.232204   20.053440    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100524    2.089542   19.081839    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839078    2.130014   20.846764    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851110    4.286174   19.914005    ( 0.0000,  0.0000,  0.0000)
  52 H      3.562523    4.130754   18.113173    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641700    3.567436   20.081843    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967145    4.678669   19.020910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481240    1.333005   20.736570    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227640    3.398213   20.060541    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439368    5.904213   20.784066    ( 0.0000,  0.0000,  0.0000)
  58 H      6.749087    6.665212   20.969483    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797455    8.705441   20.035628    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001671    8.842099   19.022616    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621648    7.852198   20.437478    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976761    8.484334   18.968981    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713728    5.674368   20.396794    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611445    7.250991   20.545626    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470523    2.111520   20.000521    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808786    4.232832   19.567363    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104516    8.697140   19.928572    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855747    2.225779   21.009475    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049035    6.777537   21.076878    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819218    8.736141   19.990326    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118850    4.463002   19.978194    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138534    6.454949   20.845233    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:54  -3.85   +inf  -265.937364    3             
iter:   2  07:21:57  -4.00  -2.92  -265.927806    3             
iter:   3  07:23:01  -4.77  -3.02  -265.908129    3             
iter:   4  07:24:04  -4.90  -3.47  -265.905381    3             
iter:   5  07:25:07  -4.98  -3.57  -265.905054    3             
iter:   6  07:26:10  -5.58  -3.59  -265.903922    2             
iter:   7  07:27:14  -5.71  -3.96  -265.903495    3             
iter:   8  07:28:18  -6.47  -4.16  -265.903505    2             
iter:   9  07:29:21  -6.20  -4.09  -265.903595    3             
iter:  10  07:30:25  -7.27  -4.40  -265.903526    2             
iter:  11  07:31:28  -7.00  -4.55  -265.903539    2             
iter:  12  07:32:31  -7.54  -4.70  -265.903530    2             

Converged after 12 iterations.

Dipole moment: (27.977193, 27.291479, -0.582103) |e|*Ang

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

Kinetic:       -619.128001
Potential:     +464.561536
External:        +0.000000
XC:            -121.981008
Entropy (-ST):   -0.553967
Local:          +10.920926
--------------------------
Free energy:   -266.180513
Extrapolated:  -265.903530

Fermi level: -2.80085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07460    0.23480
  0   295     -2.97697    0.21334
  0   296     -2.96548    0.20960
  0   297     -2.82721    0.14138

  1   294     -3.13832    0.24173
  1   295     -3.08348    0.23602
  1   296     -3.03412    0.22789
  1   297     -2.90967    0.18701



Forces in eV/Ang:
  0 Cu    0.00432    0.00218    0.03247
  1 Cu    0.00285   -0.00240    0.04361
  2 Cu   -0.01321   -0.00144    0.03976
  3 Cu   -0.00210    0.00106    0.04649
  4 Cu    0.02202   -0.00770   -0.01988
  5 Cu    0.01068   -0.00242   -0.01394
  6 Cu    0.00702    0.01480    0.00382
  7 Cu    0.00231   -0.00125   -0.00831
  8 Cu    0.00191    0.00237   -0.00053
  9 Cu    0.00212    0.00213    0.01626
 10 Cu    0.00194   -0.00033    0.00210
 11 Cu   -0.00155    0.00044    0.00175
 12 Cu   -0.02044   -0.00076    0.00786
 13 Cu   -0.00943    0.01055    0.01846
 14 Cu   -0.01520   -0.02564    0.07837
 15 Cu   -0.00565    0.00047    0.00841
 16 Cu   -0.00606    0.00300    0.04179
 17 Cu    0.00142    0.01402    0.02854
 18 Cu   -0.00015   -0.00076    0.04655
 19 Cu    0.00302    0.00497    0.04234
 20 Cu    0.00616   -0.01084   -0.02156
 21 Cu    0.00762   -0.00075   -0.01172
 22 Cu    0.00411   -0.00180   -0.00375
 23 Cu   -0.00203   -0.00296    0.01679
 24 Cu    0.00028   -0.00016    0.00119
 25 Cu    0.00116   -0.00022    0.00435
 26 Cu    0.00204    0.00380   -0.00035
 27 Cu   -0.00399    0.00121   -0.00307
 28 Cu    0.00012    0.00595   -0.00204
 29 Cu   -0.00803   -0.00783    0.00191
 30 Cu    0.00966   -0.00095    0.04574
 31 Cu    0.00012   -0.01118    0.02577
 32 Cu    0.01518    0.00747    0.01251
 33 Cu    0.00069   -0.00208   -0.03142
 34 Cu   -0.00384    0.00332    0.00730
 35 Cu   -0.00942   -0.00022   -0.00139
 36 Cu   -0.02507    0.00178   -0.01503
 37 Cu   -0.00227    0.00147   -0.00427
 38 Cu    0.00686    0.00272    0.04806
 39 Cu   -0.00392    0.00214    0.04511
 40 Cu    0.00452   -0.00925   -0.02385
 41 Cu    0.01440   -0.01721   -0.02399
 42 Cu    0.01209    0.00927   -0.01983
 43 Cu    0.00107    0.00186   -0.00210
 44 Cu   -0.00029    0.00582    0.00090
 45 Cu   -0.00079    0.00091   -0.00345
 46 Cu   -0.00315   -0.00577   -0.00251
 47 Cu   -0.00022    0.00626   -0.00361
 48 H    -0.01466    0.00786    0.00856
 49 H     0.04758    0.00692   -0.03347
 50 H    -0.03039    0.05926   -0.01537
 51 H    -0.04678   -0.01342   -0.15389
 52 H     0.34225   -0.08246    0.37899
 53 H     0.00476   -0.01825   -0.00237
 54 H    -0.02222    0.00087    0.01235
 55 H    -0.03879    0.05753   -0.00118
 56 H    -0.00986   -0.05611   -0.13287
 57 H    -0.00678    0.00621    0.01435
 58 H    -0.00859   -0.01332    0.00271
 59 H     0.01261    0.01083    0.01061
 60 H    -0.00170   -0.03905    0.01392
 61 H     0.01770    0.02872   -0.01749
 62 H     0.00476    0.01381    0.00235
 63 H     0.05495    0.10851   -0.01226
 64 H    -0.02304    0.02379   -0.01559
 65 O    -0.02434    0.00205   -0.00594
 66 O    -0.05465   -0.07502   -0.23922
 67 O    -0.00109    0.00524   -0.01149
 68 O    -0.04201    0.09092   -0.05944
 69 O     0.00436   -0.03109    0.00672
 70 O     0.02234   -0.01053   -0.03099
 71 O     0.02981   -0.01418   -0.02120
 72 O    -0.08051   -0.14491   -0.05092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183632    1.483992   14.200325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465442    3.705306   14.196755    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744201    1.483909   14.199158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024032    3.709492   14.210048    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335275    4.442912   16.295493    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044359    2.217063   16.305309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741377    4.427337   16.411668    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477179    2.226363   16.320596    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745195    5.916588   14.210646    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030516    8.151320   14.194677    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312022    5.926601   14.200567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597931    8.155725   14.192132    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613769    6.671497   16.291438    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324396    8.897492   16.292836    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040064    6.669350   16.292878    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311481    1.481651   14.196460    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606889    3.706258   14.201842    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197458    4.444150   16.307389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611628    2.216418   16.286306    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178516    5.925950   14.199622    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461066    8.146654   14.191834    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752048    8.894940   16.274286    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468500    6.671547   16.302449    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184279    8.898004   16.274668    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295382    1.232200   20.053439    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100602    2.089538   19.081790    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839089    2.129987   20.846752    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851099    4.286184   19.913953    ( 0.0000,  0.0000,  0.0000)
  52 H      3.562555    4.130450   18.113118    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641671    3.567412   20.081844    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967125    4.678674   19.020961    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481218    1.332973   20.736549    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227615    3.398145   20.060641    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439353    5.904252   20.784094    ( 0.0000,  0.0000,  0.0000)
  58 H      6.749046    6.665208   20.969487    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797448    8.705458   20.035647    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001630    8.841981   19.022640    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621650    7.852193   20.437471    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976757    8.484333   18.968996    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713855    5.674615   20.396935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611400    7.251051   20.545605    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470513    2.111510   20.000498    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808771    4.232734   19.567311    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104498    8.697126   19.928538    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855745    2.225767   21.009416    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049056    6.777482   21.076879    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819242    8.736050   19.990206    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118854    4.463002   19.978160    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138389    6.454568   20.845061    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:34:12  -5.15   +inf  -265.907389    2             
iter:   2  07:35:15  -4.98  -3.48  -265.905939    2             
iter:   3  07:36:18  -5.74  -3.56  -265.903802    2             
iter:   4  07:37:22  -6.23  -4.48  -265.903692    2             
iter:   5  07:38:25  -7.08  -5.05  -265.903692    2             
iter:   6  07:39:28  -8.04  -4.81  -265.903691    2             

Converged after 6 iterations.

Dipole moment: (27.975983, 27.292761, -0.583108) |e|*Ang

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

Kinetic:       -619.063504
Potential:     +464.496938
External:        +0.000000
XC:            -121.998314
Entropy (-ST):   -0.553939
Local:          +10.938159
--------------------------
Free energy:   -266.180660
Extrapolated:  -265.903691

Fermi level: -2.80075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07435    0.23478
  0   295     -2.97686    0.21334
  0   296     -2.96541    0.20961
  0   297     -2.82711    0.14138

  1   294     -3.13820    0.24172
  1   295     -3.08332    0.23601
  1   296     -3.03402    0.22789
  1   297     -2.90971    0.18708



Forces in eV/Ang:
  0 Cu    0.00429    0.00224    0.03549
  1 Cu    0.00281   -0.00254    0.04654
  2 Cu   -0.01321   -0.00140    0.04279
  3 Cu   -0.00209    0.00093    0.04942
  4 Cu    0.02196   -0.00778   -0.01825
  5 Cu    0.01066   -0.00268   -0.01231
  6 Cu    0.00705    0.01474    0.00539
  7 Cu    0.00232   -0.00154   -0.00663
  8 Cu    0.00189    0.00220   -0.00193
  9 Cu    0.00212    0.00258    0.01550
 10 Cu    0.00188   -0.00050    0.00076
 11 Cu   -0.00172    0.00078    0.00090
 12 Cu   -0.02008    0.00018    0.01004
 13 Cu   -0.00939    0.01025    0.01902
 14 Cu   -0.01491   -0.02396    0.07986
 15 Cu   -0.00579   -0.00038    0.00825
 16 Cu   -0.00604    0.00300    0.04486
 17 Cu    0.00144    0.01418    0.03175
 18 Cu   -0.00019   -0.00078    0.04952
 19 Cu    0.00302    0.00513    0.04552
 20 Cu    0.00622   -0.01081   -0.01962
 21 Cu    0.00763   -0.00046   -0.00987
 22 Cu    0.00416   -0.00152   -0.00190
 23 Cu   -0.00212   -0.00286    0.01565
 24 Cu    0.00030   -0.00059   -0.00022
 25 Cu    0.00119    0.00009    0.00298
 26 Cu    0.00198    0.00329   -0.00183
 27 Cu   -0.00357    0.00058   -0.00098
 28 Cu   -0.00022    0.00522   -0.00173
 29 Cu   -0.00837   -0.00807    0.00352
 30 Cu    0.00968   -0.00090    0.04878
 31 Cu    0.00015   -0.01133    0.02874
 32 Cu    0.01521    0.00718    0.01425
 33 Cu    0.00070   -0.00211   -0.02977
 34 Cu   -0.00383    0.00300    0.00583
 35 Cu   -0.00925    0.00021   -0.00263
 36 Cu   -0.02560    0.00297   -0.01394
 37 Cu   -0.00226    0.00182   -0.00375
 38 Cu    0.00687    0.00271    0.05111
 39 Cu   -0.00394    0.00229    0.04826
 40 Cu    0.00449   -0.00922   -0.02195
 41 Cu    0.01438   -0.01717   -0.02209
 42 Cu    0.01205    0.00951   -0.01793
 43 Cu    0.00107    0.00206   -0.00329
 44 Cu   -0.00026    0.00525   -0.00058
 45 Cu   -0.00124   -0.00003   -0.00281
 46 Cu   -0.00322   -0.00551   -0.00016
 47 Cu    0.00047    0.00511   -0.00294
 48 H    -0.01438    0.00771    0.00840
 49 H     0.04742    0.00753   -0.03428
 50 H    -0.03066    0.05997   -0.01569
 51 H    -0.04664   -0.01391   -0.15459
 52 H     0.34245   -0.08254    0.38041
 53 H     0.00546   -0.01713   -0.00296
 54 H    -0.02251    0.00158    0.00946
 55 H    -0.03878    0.05813   -0.00159
 56 H    -0.01002   -0.05629   -0.13341
 57 H    -0.00528    0.00380    0.01384
 58 H    -0.00726   -0.01327    0.00246
 59 H     0.01424    0.01093    0.00999
 60 H    -0.00034   -0.03865    0.00730
 61 H     0.01736    0.02833   -0.01758
 62 H     0.00459    0.01344   -0.00023
 63 H     0.04501    0.08765   -0.02310
 64 H    -0.01910    0.01470   -0.01402
 65 O    -0.02398    0.00380   -0.00476
 66 O    -0.05629   -0.07570   -0.23802
 67 O     0.00083    0.00518   -0.01021
 68 O    -0.04152    0.09348   -0.05918
 69 O     0.00590   -0.03322    0.00730
 70 O     0.02112   -0.01347   -0.02701
 71 O     0.02889   -0.01296   -0.01922
 72 O    -0.07731   -0.14590   -0.04652

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183664    1.484017   14.200338    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465431    3.705306   14.196733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744213    1.483929   14.199178    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024052    3.709503   14.209996    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335269    4.442931   16.295476    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044374    2.217109   16.305341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741386    4.427316   16.411504    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477206    2.226440   16.320694    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745198    5.916614   14.210670    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030524    8.151343   14.194658    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312030    5.926609   14.200581    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597945    8.155753   14.192117    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613771    6.671525   16.291397    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324416    8.897538   16.292800    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040070    6.669373   16.292843    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311474    1.481670   14.196476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606883    3.706264   14.201843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197436    4.444178   16.307369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611637    2.216438   16.286253    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178533    5.925957   14.199621    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461065    8.146698   14.191821    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752051    8.894974   16.274237    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468497    6.671600   16.302395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184302    8.898078   16.274631    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295392    1.232192   20.053437    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100759    2.089532   19.081691    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839109    2.129935   20.846728    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851078    4.286203   19.913847    ( 0.0000,  0.0000,  0.0000)
  52 H      3.562618    4.129840   18.113008    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641616    3.567367   20.081845    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967083    4.678688   19.021054    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481174    1.332909   20.736507    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227565    3.398008   20.060841    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439328    5.904322   20.784149    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748966    6.665200   20.969495    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797440    8.705491   20.035683    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001553    8.841745   19.022667    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621651    7.852180   20.437458    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976748    8.484330   18.969017    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714076    5.675044   20.397182    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611321    7.251143   20.545569    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470495    2.111496   20.000455    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808737    4.232534   19.567213    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104468    8.697097   19.928474    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855744    2.225750   21.009300    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049104    6.777366   21.076883    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819286    8.735860   19.989978    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118860    4.463006   19.978098    ( 0.0000,  0.0000,  0.0000)
  72 O      5.138111    6.453801   20.844731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:09  -5.86   +inf  -265.904303    3             
iter:   2  07:42:12  -6.05  -3.96  -265.904087    3             
iter:   3  07:43:16  -6.61  -4.10  -265.903961    2             
iter:   4  07:44:19  -6.88  -4.52  -265.903928    2             
iter:   5  07:45:22  -7.12  -4.94  -265.903894    2             
iter:   6  07:46:25  -7.66  -4.75  -265.903889    2             

Converged after 6 iterations.

Dipole moment: (27.972757, 27.297582, -0.582035) |e|*Ang

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

Kinetic:       -619.027666
Potential:     +464.473636
External:        +0.000000
XC:            -122.011424
Entropy (-ST):   -0.553969
Local:          +10.938548
--------------------------
Free energy:   -266.180874
Extrapolated:  -265.903889

Fermi level: -2.79990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07363    0.23480
  0   295     -2.97603    0.21334
  0   296     -2.96453    0.20960
  0   297     -2.82628    0.14140

  1   294     -3.13738    0.24173
  1   295     -3.08249    0.23601
  1   296     -3.03316    0.22789
  1   297     -2.90886    0.18708



Forces in eV/Ang:
  0 Cu    0.00431    0.00254    0.03559
  1 Cu    0.00280   -0.00251    0.04666
  2 Cu   -0.01320   -0.00111    0.04287
  3 Cu   -0.00207    0.00097    0.04954
  4 Cu    0.02193   -0.00795   -0.01904
  5 Cu    0.01070   -0.00231   -0.01308
  6 Cu    0.00711    0.01454    0.00454
  7 Cu    0.00233   -0.00122   -0.00739
  8 Cu    0.00188    0.00242   -0.00142
  9 Cu    0.00206    0.00240    0.01631
 10 Cu    0.00182   -0.00035    0.00129
 11 Cu   -0.00173    0.00052    0.00172
 12 Cu   -0.01986    0.00011    0.01046
 13 Cu   -0.00936    0.01022    0.01983
 14 Cu   -0.01516   -0.02381    0.08046
 15 Cu   -0.00603   -0.00032    0.00895
 16 Cu   -0.00606    0.00275    0.04490
 17 Cu    0.00142    0.01412    0.03176
 18 Cu   -0.00018   -0.00104    0.04956
 19 Cu    0.00303    0.00506    0.04554
 20 Cu    0.00621   -0.01072   -0.02037
 21 Cu    0.00761   -0.00063   -0.01065
 22 Cu    0.00416   -0.00176   -0.00260
 23 Cu   -0.00216   -0.00300    0.01631
 24 Cu    0.00031   -0.00044    0.00059
 25 Cu    0.00132    0.00004    0.00366
 26 Cu    0.00192    0.00327   -0.00102
 27 Cu   -0.00342    0.00063   -0.00018
 28 Cu   -0.00021    0.00512   -0.00060
 29 Cu   -0.00833   -0.00801    0.00382
 30 Cu    0.00966   -0.00062    0.04887
 31 Cu    0.00014   -0.01130    0.02888
 32 Cu    0.01517    0.00753    0.01349
 33 Cu    0.00068   -0.00224   -0.03052
 34 Cu   -0.00382    0.00313    0.00627
 35 Cu   -0.00914    0.00011   -0.00201
 36 Cu   -0.02545    0.00295   -0.01334
 37 Cu   -0.00213    0.00198   -0.00249
 38 Cu    0.00687    0.00246    0.05114
 39 Cu   -0.00393    0.00222    0.04827
 40 Cu    0.00447   -0.00915   -0.02273
 41 Cu    0.01442   -0.01708   -0.02284
 42 Cu    0.01208    0.00925   -0.01869
 43 Cu    0.00091    0.00193   -0.00243
 44 Cu   -0.00020    0.00530    0.00019
 45 Cu   -0.00119    0.00008   -0.00243
 46 Cu   -0.00340   -0.00586    0.00044
 47 Cu    0.00034    0.00499   -0.00193
 48 H    -0.01472    0.00823    0.00818
 49 H     0.04714    0.00753   -0.03523
 50 H    -0.03102    0.05973   -0.01625
 51 H    -0.04630   -0.01479   -0.15550
 52 H     0.34235   -0.08252    0.38154
 53 H     0.00702   -0.01474   -0.00367
 54 H    -0.02340    0.00257    0.00346
 55 H    -0.03765    0.05975   -0.00151
 56 H    -0.01117   -0.05501   -0.13570
 57 H    -0.00250   -0.00357    0.01118
 58 H    -0.00252   -0.01395    0.00279
 59 H     0.01581    0.01056    0.00928
 60 H     0.00181   -0.03737   -0.00510
 61 H     0.01755    0.02856   -0.01794
 62 H     0.00397    0.01258   -0.00449
 63 H     0.01928    0.04196   -0.05076
 64 H    -0.01022   -0.00056   -0.00916
 65 O    -0.02338    0.00263   -0.00374
 66 O    -0.05591   -0.07785   -0.23867
 67 O     0.00151    0.00597   -0.00468
 68 O    -0.04239    0.08944   -0.05804
 69 O    -0.00591   -0.02221    0.00973
 70 O     0.01748   -0.01459   -0.00992
 71 O     0.02814   -0.01802   -0.01205
 72 O    -0.05698   -0.06761   -0.01878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183711    1.484057   14.200357    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465416    3.705307   14.196701    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744230    1.483960   14.199208    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024081    3.709519   14.209919    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335261    4.442961   16.295454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044399    2.217177   16.305392    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741399    4.427288   16.411261    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477247    2.226556   16.320846    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745203    5.916653   14.210707    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030535    8.151376   14.194629    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312043    5.926621   14.200602    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597966    8.155795   14.192095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613775    6.671565   16.291341    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324447    8.897607   16.292751    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040078    6.669408   16.292793    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311463    1.481699   14.196499    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606875    3.706274   14.201846    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197402    4.444223   16.307342    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611650    2.216469   16.286178    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178558    5.925966   14.199622    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461065    8.146763   14.191802    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752055    8.895024   16.274165    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468490    6.671679   16.302318    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184336    8.898188   16.274578    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295407    1.232182   20.053434    ( 0.0000,  0.0000,  0.0000)
  49 H      7.100996    2.089524   19.081537    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839138    2.129857   20.846690    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851048    4.286227   19.913685    ( 0.0000,  0.0000,  0.0000)
  52 H      3.562711    4.128914   18.112843    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641539    3.567309   20.081843    ( 0.0000,  0.0000,  0.0000)
  54 H      0.967016    4.678714   19.021168    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481111    1.332819   20.736443    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227485    3.397807   20.061136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439302    5.904399   20.784221    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748865    6.665185   20.969508    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797436    8.705539   20.035735    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001445    8.841394   19.022655    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621653    7.852161   20.437438    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976733    8.484322   18.969031    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714305    5.675499   20.397443    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611240    7.251214   20.545534    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470470    2.111475   20.000392    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808684    4.232225   19.567065    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104429    8.697055   19.928397    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855741    2.225715   21.009128    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049137    6.777225   21.076899    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819337    8.735563   19.989698    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118864    4.462997   19.978033    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137766    6.452915   20.844337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:48:06  -5.98   +inf  -265.904304    3             
iter:   2  07:49:10  -6.95  -4.28  -265.904183    2             
iter:   3  07:50:13  -7.12  -4.48  -265.904156    2             
iter:   4  07:51:16  -6.46  -4.45  -265.904039    3             
iter:   5  07:52:20  -7.54  -4.52  -265.904051    2             

Converged after 5 iterations.

Dipole moment: (27.970297, 27.303453, -0.580960) |e|*Ang

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

Kinetic:       -618.835536
Potential:     +464.309725
External:        +0.000000
XC:            -122.042875
Entropy (-ST):   -0.553969
Local:          +10.941620
--------------------------
Free energy:   -266.181036
Extrapolated:  -265.904051

Fermi level: -2.79953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07313    0.23478
  0   295     -2.97566    0.21334
  0   296     -2.96421    0.20961
  0   297     -2.82593    0.14140

  1   294     -3.13704    0.24173
  1   295     -3.08205    0.23601
  1   296     -3.03276    0.22788
  1   297     -2.90841    0.18704



Forces in eV/Ang:
  0 Cu    0.00430    0.00243    0.03466
  1 Cu    0.00281   -0.00251    0.04581
  2 Cu   -0.01317   -0.00124    0.04216
  3 Cu   -0.00206    0.00097    0.04865
  4 Cu    0.02191   -0.00797   -0.01960
  5 Cu    0.01072   -0.00231   -0.01343
  6 Cu    0.00716    0.01462    0.00410
  7 Cu    0.00229   -0.00121   -0.00777
  8 Cu    0.00156    0.00222   -0.00301
  9 Cu    0.00209    0.00268    0.01469
 10 Cu    0.00170   -0.00037   -0.00040
 11 Cu   -0.00185    0.00065    0.00048
 12 Cu   -0.01972    0.00001    0.00694
 13 Cu   -0.00975    0.01006    0.01637
 14 Cu   -0.01540   -0.02400    0.07820
 15 Cu   -0.00587   -0.00056    0.00531
 16 Cu   -0.00604    0.00283    0.04403
 17 Cu    0.00142    0.01408    0.03097
 18 Cu   -0.00018   -0.00098    0.04861
 19 Cu    0.00301    0.00508    0.04462
 20 Cu    0.00619   -0.01076   -0.02078
 21 Cu    0.00766   -0.00056   -0.01119
 22 Cu    0.00415   -0.00177   -0.00285
 23 Cu   -0.00216   -0.00317    0.01426
 24 Cu    0.00036   -0.00061   -0.00076
 25 Cu    0.00115    0.00004    0.00211
 26 Cu    0.00186    0.00317   -0.00244
 27 Cu   -0.00348    0.00078   -0.00371
 28 Cu   -0.00031    0.00482   -0.00407
 29 Cu   -0.00813   -0.00766    0.00073
 30 Cu    0.00963   -0.00075    0.04819
 31 Cu    0.00013   -0.01126    0.02791
 32 Cu    0.01522    0.00758    0.01324
 33 Cu    0.00063   -0.00218   -0.03100
 34 Cu   -0.00365    0.00297    0.00454
 35 Cu   -0.00904    0.00026   -0.00364
 36 Cu   -0.02515    0.00257   -0.01692
 37 Cu   -0.00219    0.00174   -0.00618
 38 Cu    0.00686    0.00252    0.05028
 39 Cu   -0.00391    0.00223    0.04735
 40 Cu    0.00454   -0.00917   -0.02308
 41 Cu    0.01440   -0.01701   -0.02325
 42 Cu    0.01208    0.00929   -0.01926
 43 Cu    0.00088    0.00198   -0.00392
 44 Cu   -0.00024    0.00485   -0.00136
 45 Cu   -0.00106   -0.00009   -0.00536
 46 Cu   -0.00352   -0.00569   -0.00294
 47 Cu    0.00003    0.00449   -0.00548
 48 H    -0.01500    0.00866    0.00809
 49 H     0.04757    0.00779   -0.03641
 50 H    -0.03138    0.05988   -0.01679
 51 H    -0.04633   -0.01485   -0.15562
 52 H     0.34227   -0.08272    0.38210
 53 H     0.00813   -0.01202   -0.00421
 54 H    -0.02478    0.00428   -0.00181
 55 H    -0.03650    0.06151   -0.00161
 56 H    -0.01153   -0.05414   -0.13622
 57 H     0.00035   -0.01131    0.00891
 58 H     0.00201   -0.01675    0.00286
 59 H     0.01814    0.00959    0.00795
 60 H     0.00364   -0.03804   -0.01724
 61 H     0.01812    0.02830   -0.01844
 62 H     0.00349    0.01144   -0.00824
 63 H    -0.00664   -0.00593   -0.07832
 64 H    -0.00238   -0.02095   -0.00560
 65 O    -0.01984    0.00267   -0.00291
 66 O    -0.06030   -0.07679   -0.23274
 67 O     0.00166    0.00571   -0.00152
 68 O    -0.04366    0.09003   -0.05816
 69 O    -0.00967   -0.01928    0.01165
 70 O     0.01441   -0.01985   -0.00190
 71 O     0.02679   -0.01808   -0.00890
 72 O    -0.04813   -0.03946   -0.00612

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H   O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H   Cu  
 |    |      Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.183774    1.484109   14.200376    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465395    3.705309   14.196655    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744251    1.484002   14.199241    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024120    3.709542   14.209812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335250    4.443002   16.295416    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044430    2.217268   16.305450    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741416    4.427252   16.410934    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477303    2.226710   16.321038    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745208    5.916705   14.210749    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030551    8.151420   14.194586    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312060    5.926637   14.200624    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597994    8.155851   14.192061    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613781    6.671620   16.291257    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324487    8.897696   16.292674    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040090    6.669456   16.292717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311449    1.481737   14.196523    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606864    3.706288   14.201843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197356    4.444283   16.307294    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611668    2.216510   16.286068    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178591    5.925979   14.199617    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461065    8.146848   14.191770    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752062    8.895089   16.274059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468481    6.671786   16.302207    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184381    8.898331   16.274498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295424    1.232171   20.053428    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101316    2.089515   19.081327    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839172    2.129754   20.846637    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851010    4.286255   19.913463    ( 0.0000,  0.0000,  0.0000)
  52 H      3.562842    4.127668   18.112630    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641444    3.567249   20.081837    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966919    4.678757   19.021284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481033    1.332710   20.736359    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227373    3.397544   20.061522    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439285    5.904453   20.784304    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748759    6.665152   20.969527    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797445    8.705599   20.035797    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001314    8.840925   19.022557    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621659    7.852136   20.437407    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976710    8.484304   18.969023    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714445    5.675802   20.397612    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611185    7.251188   20.545513    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470448    2.111445   20.000310    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808597    4.231810   19.566887    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104379    8.697001   19.928321    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855733    2.225667   21.008899    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049142    6.777070   21.076933    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819384    8.735140   19.989398    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118862    4.462973   19.977977    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137388    6.452015   20.843926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:55:17  -5.16   +inf  -265.909015    3             
iter:   2  07:56:20  -4.81  -3.39  -265.907341    3             
iter:   3  07:57:23  -5.61  -3.50  -265.904294    2             
iter:   4  07:58:27  -6.52  -4.31  -265.904181    3             
iter:   5  07:59:30  -7.55  -4.82  -265.904156    2             

Converged after 5 iterations.

Dipole moment: (27.969657, 27.312523, -0.580219) |e|*Ang

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

Kinetic:       -618.865108
Potential:     +464.347940
External:        +0.000000
XC:            -122.050536
Entropy (-ST):   -0.553947
Local:          +10.940521
--------------------------
Free energy:   -266.181129
Extrapolated:  -265.904156

Fermi level: -2.79919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07286    0.23479
  0   295     -2.97532    0.21334
  0   296     -2.96382    0.20960
  0   297     -2.82556    0.14139

  1   294     -3.13670    0.24173
  1   295     -3.08173    0.23601
  1   296     -3.03239    0.22787
  1   297     -2.90794    0.18698



Forces in eV/Ang:
  0 Cu    0.00429    0.00242    0.03400
  1 Cu    0.00281   -0.00251    0.04510
  2 Cu   -0.01318   -0.00126    0.04140
  3 Cu   -0.00208    0.00096    0.04797
  4 Cu    0.02189   -0.00798   -0.02007
  5 Cu    0.01073   -0.00223   -0.01392
  6 Cu    0.00719    0.01462    0.00350
  7 Cu    0.00231   -0.00114   -0.00824
  8 Cu    0.00133    0.00212   -0.00344
  9 Cu    0.00231    0.00288    0.01482
 10 Cu    0.00162   -0.00038   -0.00074
 11 Cu   -0.00208    0.00069    0.00089
 12 Cu   -0.01983    0.00013    0.00907
 13 Cu   -0.01001    0.01005    0.01847
 14 Cu   -0.01533   -0.02359    0.08326
 15 Cu   -0.00584   -0.00095    0.00690
 16 Cu   -0.00604    0.00285    0.04330
 17 Cu    0.00142    0.01408    0.03026
 18 Cu   -0.00018   -0.00098    0.04794
 19 Cu    0.00303    0.00505    0.04391
 20 Cu    0.00622   -0.01076   -0.02129
 21 Cu    0.00765   -0.00044   -0.01164
 22 Cu    0.00414   -0.00173   -0.00331
 23 Cu   -0.00212   -0.00343    0.01384
 24 Cu    0.00035   -0.00077   -0.00076
 25 Cu    0.00109    0.00012    0.00172
 26 Cu    0.00176    0.00292   -0.00255
 27 Cu   -0.00346    0.00075   -0.00130
 28 Cu   -0.00062    0.00433   -0.00183
 29 Cu   -0.00820   -0.00766    0.00278
 30 Cu    0.00965   -0.00077    0.04738
 31 Cu    0.00014   -0.01127    0.02721
 32 Cu    0.01523    0.00762    0.01280
 33 Cu    0.00061   -0.00213   -0.03151
 34 Cu   -0.00357    0.00288    0.00405
 35 Cu   -0.00901    0.00036   -0.00406
 36 Cu   -0.02499    0.00266   -0.01490
 37 Cu   -0.00222    0.00194   -0.00350
 38 Cu    0.00685    0.00254    0.04956
 39 Cu   -0.00393    0.00221    0.04666
 40 Cu    0.00456   -0.00917   -0.02361
 41 Cu    0.01438   -0.01705   -0.02369
 42 Cu    0.01213    0.00934   -0.01973
 43 Cu    0.00071    0.00207   -0.00415
 44 Cu   -0.00016    0.00444   -0.00162
 45 Cu   -0.00095   -0.00031   -0.00316
 46 Cu   -0.00343   -0.00589   -0.00079
 47 Cu   -0.00001    0.00379   -0.00313
 48 H    -0.01532    0.00918    0.00799
 49 H     0.04787    0.00800   -0.03739
 50 H    -0.03214    0.05974   -0.01768
 51 H    -0.04649   -0.01600   -0.15645
 52 H     0.34210   -0.08281    0.38390
 53 H     0.00967   -0.00948   -0.00481
 54 H    -0.02588    0.00538   -0.00713
 55 H    -0.03510    0.06339   -0.00175
 56 H    -0.01303   -0.05273   -0.13869
 57 H     0.00279   -0.01885    0.00654
 58 H     0.00620   -0.01838    0.00318
 59 H     0.01974    0.00856    0.00709
 60 H     0.00512   -0.03828   -0.02787
 61 H     0.01844    0.02863   -0.01887
 62 H     0.00298    0.01054   -0.01162
 63 H    -0.03287   -0.05175   -0.10624
 64 H     0.00480   -0.03612   -0.00176
 65 O    -0.01725    0.00199   -0.00216
 66 O    -0.06262   -0.07835   -0.23845
 67 O     0.00200    0.00590    0.00376
 68 O    -0.04504    0.08760   -0.05716
 69 O    -0.01972   -0.01014    0.01470
 70 O     0.00944   -0.02239    0.01374
 71 O     0.02500   -0.02137   -0.00218
 72 O    -0.02610    0.03365    0.02289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183850    1.484174   14.200394    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465371    3.705314   14.196594    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744277    1.484054   14.199275    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024167    3.709570   14.209679    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335238    4.443054   16.295369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044466    2.217380   16.305523    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741435    4.427211   16.410545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477372    2.226901   16.321277    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745214    5.916766   14.210796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030571    8.151474   14.194529    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312081    5.926658   14.200646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598028    8.155918   14.192014    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613789    6.671687   16.291156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324535    8.897805   16.292581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040104    6.669516   16.292624    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311433    1.481783   14.196547    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606852    3.706307   14.201833    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197298    4.444358   16.307234    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611691    2.216562   16.285934    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178631    5.925996   14.199606    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461065    8.146950   14.191725    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752070    8.895169   16.273930    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468468    6.671918   16.302070    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184436    8.898504   16.274400    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295444    1.232160   20.053420    ( 0.0000,  0.0000,  0.0000)
  49 H      7.101716    2.089505   19.081059    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839208    2.129626   20.846567    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850963    4.286281   19.913183    ( 0.0000,  0.0000,  0.0000)
  52 H      3.563005    4.126108   18.112369    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641338    3.567196   20.081824    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966790    4.678821   19.021382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480947    1.332589   20.736256    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227225    3.397228   20.061989    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439287    5.904456   20.784386    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748664    6.665097   20.969551    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797473    8.705667   20.035866    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001167    8.840342   19.022337    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621668    7.852105   20.437365    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976676    8.484274   18.968983    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714397    5.675780   20.397587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611182    7.251012   20.545520    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470438    2.111406   20.000210    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808469    4.231288   19.566662    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104322    8.696933   19.928264    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855715    2.225597   21.008618    ( 0.0000,  0.0000,  0.0000)
  69 O      0.049080    6.776939   21.076996    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819407    8.734587   19.989138    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118846    4.462924   19.977957    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137065    6.451387   20.843613    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:01:23  -5.17   +inf  -265.909101    2             
iter:   2  08:02:26  -4.80  -3.40  -265.907465    2             
iter:   3  08:03:29  -5.67  -3.48  -265.904353    2             
iter:   4  08:04:33  -6.83  -4.58  -265.904326    2             
iter:   5  08:05:36  -7.66  -4.83  -265.904313    2             

Converged after 5 iterations.

Dipole moment: (27.973350, 27.324535, -0.579456) |e|*Ang

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

Kinetic:       -618.883601
Potential:     +464.374825
External:        +0.000000
XC:            -122.053948
Entropy (-ST):   -0.553935
Local:          +10.935379
--------------------------
Free energy:   -266.181281
Extrapolated:  -265.904313

Fermi level: -2.79838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07208    0.23479
  0   295     -2.97452    0.21334
  0   296     -2.96298    0.20959
  0   297     -2.82474    0.14138

  1   294     -3.13593    0.24173
  1   295     -3.08090    0.23601
  1   296     -3.03155    0.22787
  1   297     -2.90715    0.18699



Forces in eV/Ang:
  0 Cu    0.00429    0.00250    0.03423
  1 Cu    0.00281   -0.00253    0.04532
  2 Cu   -0.01318   -0.00119    0.04158
  3 Cu   -0.00210    0.00095    0.04821
  4 Cu    0.02180   -0.00807   -0.01969
  5 Cu    0.01072   -0.00212   -0.01353
  6 Cu    0.00731    0.01454    0.00371
  7 Cu    0.00236   -0.00109   -0.00784
  8 Cu    0.00103    0.00195   -0.00301
  9 Cu    0.00238    0.00312    0.01566
 10 Cu    0.00150   -0.00050   -0.00042
 11 Cu   -0.00228    0.00074    0.00191
 12 Cu   -0.01969    0.00047    0.01008
 13 Cu   -0.01011    0.00971    0.01927
 14 Cu   -0.01541   -0.02302    0.08631
 15 Cu   -0.00611   -0.00155    0.00716
 16 Cu   -0.00601    0.00281    0.04351
 17 Cu    0.00141    0.01407    0.03049
 18 Cu   -0.00019   -0.00101    0.04814
 19 Cu    0.00304    0.00505    0.04412
 20 Cu    0.00629   -0.01074   -0.02077
 21 Cu    0.00764   -0.00027   -0.01118
 22 Cu    0.00419   -0.00170   -0.00279
 23 Cu   -0.00216   -0.00355    0.01407
 24 Cu    0.00044   -0.00097    0.00002
 25 Cu    0.00120    0.00044    0.00197
 26 Cu    0.00168    0.00261   -0.00163
 27 Cu   -0.00339    0.00106    0.00001
 28 Cu   -0.00075    0.00369   -0.00061
 29 Cu   -0.00815   -0.00732    0.00399
 30 Cu    0.00965   -0.00071    0.04755
 31 Cu    0.00016   -0.01126    0.02745
 32 Cu    0.01525    0.00768    0.01334
 33 Cu    0.00058   -0.00214   -0.03112
 34 Cu   -0.00336    0.00262    0.00440
 35 Cu   -0.00884    0.00050   -0.00381
 36 Cu   -0.02487    0.00292   -0.01416
 37 Cu   -0.00212    0.00190   -0.00208
 38 Cu    0.00684    0.00250    0.04977
 39 Cu   -0.00394    0.00219    0.04688
 40 Cu    0.00455   -0.00917   -0.02310
 41 Cu    0.01437   -0.01707   -0.02317
 42 Cu    0.01215    0.00939   -0.01921
 43 Cu    0.00046    0.00232   -0.00359
 44 Cu   -0.00017    0.00399   -0.00108
 45 Cu   -0.00079   -0.00066   -0.00161
 46 Cu   -0.00352   -0.00592    0.00043
 47 Cu   -0.00026    0.00302   -0.00175
 48 H    -0.01547    0.00938    0.00807
 49 H     0.04802    0.00818   -0.03788
 50 H    -0.03304    0.05955   -0.01868
 51 H    -0.04788   -0.01725   -0.15655
 52 H     0.34170   -0.08236    0.38447
 53 H     0.01066   -0.00813   -0.00501
 54 H    -0.02665    0.00593   -0.01018
 55 H    -0.03384    0.06450   -0.00202
 56 H    -0.01445   -0.05142   -0.14132
 57 H     0.00345   -0.02308    0.00528
 58 H     0.00866   -0.01957    0.00347
 59 H     0.01994    0.00713    0.00650
 60 H     0.00529   -0.03899   -0.03183
 61 H     0.01852    0.02910   -0.01910
 62 H     0.00278    0.01002   -0.01300
 63 H    -0.04829   -0.07617   -0.12251
 64 H     0.00612   -0.04047   -0.00089
 65 O    -0.01556    0.00144   -0.00144
 66 O    -0.06081   -0.07743   -0.23999
 67 O     0.00236    0.00578    0.00768
 68 O    -0.04592    0.08528   -0.05562
 69 O    -0.02745   -0.00278    0.01695
 70 O     0.00541   -0.02246    0.02494
 71 O     0.02325   -0.02362    0.00388
 72 O    -0.00633    0.09242    0.04763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183938    1.484250   14.200413    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465342    3.705322   14.196524    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744307    1.484116   14.199313    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024221    3.709604   14.209526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335225    4.443119   16.295319    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044508    2.217511   16.305613    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741458    4.427167   16.410115    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477454    2.227125   16.321561    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745222    5.916835   14.210848    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030595    8.151537   14.194462    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312106    5.926684   14.200667    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598067    8.155994   14.191960    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613799    6.671769   16.291044    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324590    8.897927   16.292477    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040121    6.669589   16.292520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311415    1.481836   14.196570    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606838    3.706330   14.201817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197229    4.444449   16.307164    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611717    2.216624   16.285784    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178676    5.926018   14.199593    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461065    8.147067   14.191670    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752080    8.895260   16.273786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468453    6.672074   16.301915    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184500    8.898703   16.274292    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295463    1.232151   20.053410    ( 0.0000,  0.0000,  0.0000)
  49 H      7.102192    2.089495   19.080736    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839242    2.129476   20.846478    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850905    4.286299   19.912850    ( 0.0000,  0.0000,  0.0000)
  52 H      3.563200    4.124250   18.112063    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641227    3.567156   20.081805    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966627    4.678906   19.021450    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480857    1.332463   20.736137    ( 0.0000,  0.0000,  0.0000)
  56 H      4.227036    3.396870   20.062519    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439308    5.904395   20.784464    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748589    6.665016   20.969583    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797520    8.705735   20.035938    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001005    8.839650   19.021988    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621682    7.852072   20.437311    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976633    8.484230   18.968906    ( 0.0000,  0.0000,  0.0000)
  63 H      4.714114    5.675361   20.397317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611232    7.250678   20.545556    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470447    2.111356   20.000094    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808311    4.230671   19.566387    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104259    8.696853   19.928241    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855684    2.225498   21.008296    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048926    6.776857   21.077097    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819393    8.733914   19.988961    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118810    4.462841   19.977994    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136874    6.451247   20.843489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:07:29  -5.55   +inf  -265.905971    2             
iter:   2  08:08:32  -5.40  -3.68  -265.905414    2             
iter:   3  08:09:35  -6.20  -3.78  -265.904668    2             
iter:   4  08:10:39  -6.86  -4.60  -265.904645    2             
iter:   5  08:11:42  -7.39  -4.84  -265.904646    2             
iter:   6  08:12:45  -8.03  -4.80  -265.904647    2             

Converged after 6 iterations.

Dipole moment: (27.982997, 27.340226, -0.579041) |e|*Ang

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

Kinetic:       -618.858957
Potential:     +464.356004
External:        +0.000000
XC:            -122.055614
Entropy (-ST):   -0.553920
Local:          +10.930879
--------------------------
Free energy:   -266.181607
Extrapolated:  -265.904647

Fermi level: -2.79769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07133    0.23479
  0   295     -2.97380    0.21334
  0   296     -2.96225    0.20958
  0   297     -2.82403    0.14137

  1   294     -3.13530    0.24174
  1   295     -3.08015    0.23600
  1   296     -3.03080    0.22786
  1   297     -2.90650    0.18701



Forces in eV/Ang:
  0 Cu    0.00432    0.00254    0.03549
  1 Cu    0.00276   -0.00246    0.04664
  2 Cu   -0.01313   -0.00115    0.04278
  3 Cu   -0.00203    0.00103    0.04955
  4 Cu    0.02169   -0.00815   -0.01893
  5 Cu    0.01086   -0.00165   -0.01300
  6 Cu    0.00746    0.01438    0.00418
  7 Cu    0.00234   -0.00076   -0.00723
  8 Cu    0.00133    0.00284   -0.00315
  9 Cu    0.00234    0.00267    0.01557
 10 Cu    0.00145    0.00016   -0.00035
 11 Cu   -0.00239    0.00028    0.00174
 12 Cu   -0.01948    0.00099    0.01184
 13 Cu   -0.00952    0.00921    0.01942
 14 Cu   -0.01517   -0.02188    0.08743
 15 Cu   -0.00668   -0.00191    0.00691
 16 Cu   -0.00606    0.00288    0.04480
 17 Cu    0.00137    0.01392    0.03173
 18 Cu   -0.00018   -0.00094    0.04945
 19 Cu    0.00301    0.00490    0.04542
 20 Cu    0.00626   -0.01096   -0.02028
 21 Cu    0.00750   -0.00006   -0.01064
 22 Cu    0.00421   -0.00173   -0.00222
 23 Cu   -0.00209   -0.00389    0.01354
 24 Cu    0.00060   -0.00059   -0.00011
 25 Cu    0.00137    0.00053    0.00135
 26 Cu    0.00145    0.00271   -0.00178
 27 Cu   -0.00334    0.00118    0.00245
 28 Cu   -0.00110    0.00357    0.00108
 29 Cu   -0.00844   -0.00726    0.00658
 30 Cu    0.00958   -0.00070    0.04877
 31 Cu    0.00014   -0.01117    0.02885
 32 Cu    0.01518    0.00811    0.01411
 33 Cu    0.00055   -0.00217   -0.03035
 34 Cu   -0.00351    0.00305    0.00410
 35 Cu   -0.00859    0.00027   -0.00418
 36 Cu   -0.02493    0.00363   -0.01269
 37 Cu   -0.00203    0.00239   -0.00095
 38 Cu    0.00687    0.00254    0.05109
 39 Cu   -0.00387    0.00204    0.04815
 40 Cu    0.00453   -0.00939   -0.02273
 41 Cu    0.01447   -0.01737   -0.02272
 42 Cu    0.01233    0.00936   -0.01860
 43 Cu    0.00023    0.00211   -0.00401
 44 Cu    0.00004    0.00438   -0.00150
 45 Cu   -0.00035   -0.00056    0.00043
 46 Cu   -0.00323   -0.00641    0.00309
 47 Cu   -0.00023    0.00306    0.00010
 48 H    -0.01526    0.00879    0.00867
 49 H     0.04621    0.00830   -0.03643
 50 H    -0.03407    0.05980   -0.01948
 51 H    -0.05018   -0.01816   -0.15491
 52 H     0.34107   -0.07979    0.38432
 53 H     0.01116   -0.00810   -0.00462
 54 H    -0.02624    0.00550   -0.00944
 55 H    -0.03304    0.06391   -0.00246
 56 H    -0.01525   -0.04865   -0.14495
 57 H     0.00152   -0.02174    0.00561
 58 H     0.00785   -0.02051    0.00321
 59 H     0.01813    0.00559    0.00598
 60 H     0.00440   -0.03745   -0.02529
 61 H     0.01790    0.02908   -0.01868
 62 H     0.00317    0.01017   -0.01117
 63 H    -0.04358   -0.06555   -0.11778
 64 H    -0.00071   -0.03097   -0.00456
 65 O    -0.02131    0.00157   -0.00033
 66 O    -0.04625   -0.07789   -0.23609
 67 O     0.00377    0.00754    0.00589
 68 O    -0.04370    0.08217   -0.04983
 69 O    -0.02505   -0.00001    0.01480
 70 O     0.00983   -0.00762    0.02140
 71 O     0.02415   -0.02451    0.00545
 72 O     0.00582    0.08333    0.05450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184040    1.484341   14.200433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465311    3.705331   14.196445    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744339    1.484189   14.199355    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024280    3.709642   14.209354    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335210    4.443199   16.295272    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044557    2.217658   16.305720    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741483    4.427125   16.409651    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477546    2.227381   16.321892    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745231    5.916912   14.210904    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030624    8.151609   14.194385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312135    5.926717   14.200686    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598110    8.156082   14.191898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613811    6.671865   16.290933    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324650    8.898063   16.292370    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040138    6.669675   16.292416    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311394    1.481898   14.196594    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606824    3.706357   14.201794    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197147    4.444560   16.307089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611749    2.216698   16.285623    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178725    5.926043   14.199574    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461067    8.147200   14.191604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752095    8.895364   16.273634    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468435    6.672253   16.301751    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184573    8.898926   16.274181    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295482    1.232143   20.053402    ( 0.0000,  0.0000,  0.0000)
  49 H      7.102736    2.089486   19.080361    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839269    2.129307   20.846368    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850824    4.286304   19.912467    ( 0.0000,  0.0000,  0.0000)
  52 H      3.563434    4.122095   18.111715    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641111    3.567128   20.081781    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966434    4.679009   19.021493    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480767    1.332331   20.736002    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226804    3.396480   20.063097    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439338    5.904279   20.784540    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748529    6.664905   20.969620    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797577    8.705797   20.036012    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000823    8.838855   19.021541    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621698    7.852036   20.437248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976580    8.484173   18.968802    ( 0.0000,  0.0000,  0.0000)
  63 H      4.713625    5.674605   20.396828    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611303    7.250234   20.545605    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470447    2.111295   19.999965    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808185    4.229958   19.566075    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104196    8.696768   19.928242    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855649    2.225363   21.007953    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048691    6.776836   21.077224    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819362    8.733185   19.988847    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118759    4.462721   19.978094    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136859    6.451535   20.843576    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:15:46  -5.85   +inf  -265.905137    2             
iter:   2  08:16:49  -7.03  -4.34  -265.905087    2             
iter:   3  08:17:52  -7.28  -4.47  -265.905088    2             
iter:   4  08:18:55  -6.16  -4.47  -265.905143    2             
iter:   5  08:19:58  -6.96  -4.65  -265.905079    2             
iter:   6  08:21:01  -7.35  -4.91  -265.905076    2             
iter:   7  08:22:05  -8.02  -4.97  -265.905071    2             

Converged after 7 iterations.

Dipole moment: (27.997518, 27.356336, -0.579448) |e|*Ang

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

Kinetic:       -618.899911
Potential:     +464.387884
External:        +0.000000
XC:            -122.045404
Entropy (-ST):   -0.553914
Local:          +10.929317
--------------------------
Free energy:   -266.182028
Extrapolated:  -265.905071

Fermi level: -2.79786

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07155    0.23479
  0   295     -2.97397    0.21334
  0   296     -2.96237    0.20956
  0   297     -2.82420    0.14137

  1   294     -3.13556    0.24174
  1   295     -3.08029    0.23599
  1   296     -3.03093    0.22785
  1   297     -2.90664    0.18699



Forces in eV/Ang:
  0 Cu    0.00425    0.00282    0.03639
  1 Cu    0.00274   -0.00221    0.04748
  2 Cu   -0.01312   -0.00091    0.04362
  3 Cu   -0.00204    0.00125    0.05036
  4 Cu    0.02172   -0.00806   -0.01963
  5 Cu    0.01083   -0.00136   -0.01354
  6 Cu    0.00756    0.01443    0.00347
  7 Cu    0.00240   -0.00040   -0.00769
  8 Cu    0.00125    0.00300   -0.00349
  9 Cu    0.00245    0.00283    0.01552
 10 Cu    0.00136    0.00039   -0.00053
 11 Cu   -0.00230    0.00033    0.00192
 12 Cu   -0.01935    0.00101    0.01312
 13 Cu   -0.00970    0.00935    0.02026
 14 Cu   -0.01492   -0.02199    0.09038
 15 Cu   -0.00676   -0.00214    0.00757
 16 Cu   -0.00605    0.00262    0.04569
 17 Cu    0.00143    0.01370    0.03261
 18 Cu   -0.00021   -0.00119    0.05037
 19 Cu    0.00302    0.00463    0.04626
 20 Cu    0.00638   -0.01113   -0.02050
 21 Cu    0.00746   -0.00008   -0.01096
 22 Cu    0.00419   -0.00184   -0.00250
 23 Cu   -0.00199   -0.00403    0.01280
 24 Cu    0.00054   -0.00081   -0.00031
 25 Cu    0.00139    0.00055    0.00068
 26 Cu    0.00153    0.00239   -0.00208
 27 Cu   -0.00330    0.00108    0.00383
 28 Cu   -0.00147    0.00346    0.00220
 29 Cu   -0.00847   -0.00730    0.00820
 30 Cu    0.00963   -0.00042    0.04956
 31 Cu    0.00017   -0.01096    0.02972
 32 Cu    0.01524    0.00840    0.01384
 33 Cu    0.00043   -0.00208   -0.03104
 34 Cu   -0.00345    0.00334    0.00352
 35 Cu   -0.00869    0.00050   -0.00465
 36 Cu   -0.02495    0.00362   -0.01145
 37 Cu   -0.00186    0.00303    0.00065
 38 Cu    0.00690    0.00231    0.05192
 39 Cu   -0.00394    0.00178    0.04901
 40 Cu    0.00457   -0.00951   -0.02298
 41 Cu    0.01437   -0.01763   -0.02283
 42 Cu    0.01244    0.00934   -0.01898
 43 Cu   -0.00001    0.00233   -0.00452
 44 Cu    0.00010    0.00403   -0.00187
 45 Cu   -0.00035   -0.00028    0.00229
 46 Cu   -0.00316   -0.00661    0.00451
 47 Cu    0.00007    0.00293    0.00150
 48 H    -0.01489    0.00792    0.00919
 49 H     0.04542    0.00845   -0.03497
 50 H    -0.03517    0.05994   -0.02031
 51 H    -0.05106   -0.01911   -0.15409
 52 H     0.34031   -0.07784    0.38376
 53 H     0.01052   -0.01010   -0.00393
 54 H    -0.02541    0.00433   -0.00437
 55 H    -0.03273    0.06235   -0.00325
 56 H    -0.01510   -0.04821   -0.14705
 57 H    -0.00242   -0.01505    0.00821
 58 H     0.00321   -0.02088    0.00257
 59 H     0.01568    0.00387    0.00574
 60 H     0.00225   -0.03805   -0.01245
 61 H     0.01682    0.02884   -0.01792
 62 H     0.00383    0.01087   -0.00685
 63 H    -0.02049   -0.02325   -0.09351
 64 H    -0.01316   -0.01214   -0.01143
 65 O    -0.02308    0.00226   -0.00101
 66 O    -0.04153   -0.07536   -0.23470
 67 O     0.00412    0.00841    0.00086
 68 O    -0.04255    0.08209   -0.04586
 69 O    -0.01400   -0.00658    0.01168
 70 O     0.01452    0.00149    0.00817
 71 O     0.02486   -0.02046   -0.00049
 72 O    -0.00480    0.01526    0.03604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184168    1.484461   14.200454    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465273    3.705345   14.196345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744378    1.484288   14.199404    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024352    3.709689   14.209138    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335192    4.443307   16.295230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044619    2.217845   16.305866    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741517    4.427081   16.409111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477662    2.227707   16.322324    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745242    5.917003   14.210969    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030661    8.151701   14.194286    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312173    5.926761   14.200700    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598165    8.156190   14.191817    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613828    6.671990   16.290816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324722    8.898232   16.292252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040159    6.669786   16.292308    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311369    1.481980   14.196616    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606806    3.706392   14.201755    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.197037    4.444707   16.307004    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611790    2.216798   16.285437    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178784    5.926077   14.199545    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461071    8.147367   14.191513    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752116    8.895495   16.273465    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468412    6.672478   16.301566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184667    8.899206   16.274061    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295504    1.232129   20.053397    ( 0.0000,  0.0000,  0.0000)
  49 H      7.103418    2.089476   19.079885    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839286    2.129098   20.846218    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850704    4.286285   19.911984    ( 0.0000,  0.0000,  0.0000)
  52 H      3.563743    4.119330   18.111268    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640972    3.567098   20.081753    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966186    4.679139   19.021543    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480666    1.332170   20.735833    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226493    3.396010   20.063787    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439361    5.904120   20.784638    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748452    6.664743   20.969664    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797640    8.705849   20.036096    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000586    8.837840   19.020999    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621712    7.851993   20.437169    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976515    8.484097   18.968678    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712966    5.673603   20.396162    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611337    7.249712   20.545636    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470431    2.111217   19.999806    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808110    4.229062   19.565691    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104128    8.696671   19.928246    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855609    2.225169   21.007568    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048395    6.776844   21.077381    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819334    8.732354   19.988720    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118687    4.462568   19.978245    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136989    6.451976   20.843816    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:23:46  -5.68   +inf  -265.905576    3             
iter:   2  08:24:49  -6.51  -4.12  -265.905552    2             
iter:   3  08:25:52  -7.07  -4.19  -265.905478    2             
iter:   4  08:26:55  -6.68  -4.39  -265.905477    3             
iter:   5  08:27:59  -7.20  -4.51  -265.905481    2             
iter:   6  08:29:02  -7.29  -4.71  -265.905469    2             
iter:   7  08:30:05  -7.60  -4.89  -265.905447    2             

Converged after 7 iterations.

Dipole moment: (28.015077, 27.373780, -0.579073) |e|*Ang

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

Kinetic:       -618.931910
Potential:     +464.407505
External:        +0.000000
XC:            -122.030885
Entropy (-ST):   -0.553933
Local:          +10.926810
--------------------------
Free energy:   -266.182413
Extrapolated:  -265.905447

Fermi level: -2.79812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07193    0.23481
  0   295     -2.97429    0.21335
  0   296     -2.96257    0.20954
  0   297     -2.82445    0.14136

  1   294     -3.13597    0.24176
  1   295     -3.08053    0.23599
  1   296     -3.03118    0.22784
  1   297     -2.90676    0.18693



Forces in eV/Ang:
  0 Cu    0.00427    0.00197    0.03401
  1 Cu    0.00277   -0.00272    0.04515
  2 Cu   -0.01310   -0.00180    0.04130
  3 Cu   -0.00203    0.00071    0.04800
  4 Cu    0.02166   -0.00817   -0.01988
  5 Cu    0.01097   -0.00196   -0.01407
  6 Cu    0.00768    0.01439    0.00292
  7 Cu    0.00234   -0.00108   -0.00818
  8 Cu    0.00106    0.00294   -0.00247
  9 Cu    0.00278    0.00278    0.01695
 10 Cu    0.00126    0.00051    0.00056
 11 Cu   -0.00274    0.00005    0.00371
 12 Cu   -0.01946    0.00018    0.01158
 13 Cu   -0.00999    0.00904    0.01875
 14 Cu   -0.01512   -0.02268    0.09087
 15 Cu   -0.00681   -0.00265    0.00552
 16 Cu   -0.00602    0.00350    0.04331
 17 Cu    0.00138    0.01414    0.03028
 18 Cu   -0.00016   -0.00030    0.04794
 19 Cu    0.00306    0.00511    0.04395
 20 Cu    0.00635   -0.01117   -0.02147
 21 Cu    0.00744    0.00104   -0.01168
 22 Cu    0.00417   -0.00099   -0.00307
 23 Cu   -0.00196   -0.00435    0.01247
 24 Cu    0.00059   -0.00063    0.00022
 25 Cu    0.00122    0.00083    0.00060
 26 Cu    0.00129    0.00243   -0.00153
 27 Cu   -0.00328    0.00158    0.00264
 28 Cu   -0.00167    0.00390    0.00124
 29 Cu   -0.00852   -0.00687    0.00677
 30 Cu    0.00960   -0.00133    0.04725
 31 Cu    0.00013   -0.01139    0.02727
 32 Cu    0.01524    0.00779    0.01344
 33 Cu    0.00037   -0.00207   -0.03139
 34 Cu   -0.00343    0.00312    0.00441
 35 Cu   -0.00852    0.00035   -0.00390
 36 Cu   -0.02418    0.00269   -0.01289
 37 Cu   -0.00186    0.00290    0.00014
 38 Cu    0.00681    0.00318    0.04957
 39 Cu   -0.00393    0.00228    0.04667
 40 Cu    0.00461   -0.00955   -0.02400
 41 Cu    0.01443   -0.01765   -0.02375
 42 Cu    0.01256    0.01028   -0.01968
 43 Cu   -0.00014    0.00250   -0.00438
 44 Cu    0.00027    0.00386   -0.00173
 45 Cu    0.00003    0.00062    0.00138
 46 Cu   -0.00307   -0.00686    0.00319
 47 Cu   -0.00039    0.00321    0.00048
 48 H    -0.01465    0.00704    0.00963
 49 H     0.04556    0.00858   -0.03387
 50 H    -0.03600    0.05971   -0.02150
 51 H    -0.04975   -0.02053   -0.15461
 52 H     0.33943   -0.07631    0.38116
 53 H     0.00918   -0.01343   -0.00295
 54 H    -0.02452    0.00272    0.00325
 55 H    -0.03258    0.05991   -0.00442
 56 H    -0.01403   -0.05012   -0.14808
 57 H    -0.00754   -0.00536    0.01215
 58 H    -0.00313   -0.02057    0.00194
 59 H     0.01323    0.00208    0.00573
 60 H    -0.00040   -0.04026    0.00204
 61 H     0.01539    0.02859   -0.01696
 62 H     0.00447    0.01179   -0.00174
 63 H     0.01293    0.03649   -0.05863
 64 H    -0.02556    0.00923   -0.01801
 65 O    -0.02274    0.00279   -0.00179
 66 O    -0.04240   -0.06880   -0.22704
 67 O     0.00401    0.00846   -0.00401
 68 O    -0.04208    0.08268   -0.04224
 69 O    -0.00060   -0.01651    0.00847
 70 O     0.01786    0.00762   -0.00550
 71 O     0.02572   -0.01418   -0.00849
 72 O    -0.02622   -0.06604    0.00783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184330    1.484619   14.200485    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465228    3.705366   14.196233    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744424    1.484417   14.199470    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024438    3.709745   14.208885    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335169    4.443445   16.295184    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044696    2.218077   16.306049    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741558    4.427030   16.408493    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477808    2.228118   16.322869    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745258    5.917109   14.211045    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030711    8.151819   14.194163    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312221    5.926821   14.200706    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598232    8.156324   14.191716    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613850    6.672154   16.290686    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324807    8.898443   16.292114    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040182    6.669932   16.292185    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311337    1.482084   14.196644    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606786    3.706436   14.201703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196894    4.444893   16.306895    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611844    2.216931   16.285219    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178854    5.926124   14.199503    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461080    8.147573   14.191393    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752148    8.895668   16.273271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468384    6.672760   16.301343    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184784    8.899557   16.273925    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295527    1.232104   20.053401    ( 0.0000,  0.0000,  0.0000)
  49 H      7.104271    2.089466   19.079282    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839284    2.128843   20.846012    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850544    4.286225   19.911370    ( 0.0000,  0.0000,  0.0000)
  52 H      3.564163    4.115803   18.110688    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640797    3.567042   20.081728    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965877    4.679289   19.021653    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480553    1.331960   20.735619    ( 0.0000,  0.0000,  0.0000)
  56 H      4.226091    3.395430   20.064604    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439339    5.903976   20.784792    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748312    6.664522   20.969712    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797695    8.705877   20.036193    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000262    8.836539   19.020439    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621715    7.851940   20.437077    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976438    8.484005   18.968564    ( 0.0000,  0.0000,  0.0000)
  63 H      4.712333    5.672714   20.395519    ( 0.0000,  0.0000,  0.0000)
  64 H      4.611239    7.249243   20.545597    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470399    2.111123   19.999606    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808089    4.227985   19.565262    ( 0.0000,  0.0000,  0.0000)
  67 O      1.104053    8.696559   19.928220    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855561    2.224916   21.007151    ( 0.0000,  0.0000,  0.0000)
  69 O      0.048118    6.776820   21.077553    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819335    8.731443   19.988481    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118597    4.462415   19.978404    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137145    6.452040   20.844048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:31:46  -5.43   +inf  -265.906490    3             
iter:   2  08:32:50  -5.94  -3.86  -265.906059    3             
iter:   3  08:33:53  -6.61  -4.03  -265.905889    2             
iter:   4  08:34:57  -6.85  -4.30  -265.905818    2             
iter:   5  08:36:00  -6.82  -4.55  -265.905817    2             
iter:   6  08:37:03  -7.39  -4.81  -265.905818    2             
iter:   7  08:38:07  -7.18  -4.81  -265.905815    2             
iter:   8  08:39:10  -8.16  -4.92  -265.905817    2             

Converged after 8 iterations.

Dipole moment: (28.030956, 27.393863, -0.580638) |e|*Ang

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

Kinetic:       -619.113873
Potential:     +464.559976
External:        +0.000000
XC:            -122.002833
Entropy (-ST):   -0.553889
Local:          +10.927858
--------------------------
Free energy:   -266.182761
Extrapolated:  -265.905817

Fermi level: -2.79844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07221    0.23480
  0   295     -2.97459    0.21335
  0   296     -2.96284    0.20952
  0   297     -2.82478    0.14137

  1   294     -3.13641    0.24177
  1   295     -3.08076    0.23598
  1   296     -3.03143    0.22783
  1   297     -2.90714    0.18696



Forces in eV/Ang:
  0 Cu    0.00419    0.00342    0.03787
  1 Cu    0.00267   -0.00222    0.04893
  2 Cu   -0.01310   -0.00043    0.04498
  3 Cu   -0.00199    0.00121    0.05175
  4 Cu    0.02172   -0.00837   -0.02046
  5 Cu    0.01088   -0.00086   -0.01410
  6 Cu    0.00773    0.01410    0.00242
  7 Cu    0.00245    0.00018   -0.00811
  8 Cu    0.00067    0.00257   -0.00313
  9 Cu    0.00287    0.00336    0.01696
 10 Cu    0.00111    0.00030    0.00001
 11 Cu   -0.00246    0.00045    0.00410
 12 Cu   -0.01922    0.00070    0.01426
 13 Cu   -0.01048    0.00932    0.02174
 14 Cu   -0.01493   -0.02260    0.09787
 15 Cu   -0.00694   -0.00322    0.00817
 16 Cu   -0.00608    0.00214    0.04712
 17 Cu    0.00147    0.01377    0.03402
 18 Cu   -0.00025   -0.00169    0.05178
 19 Cu    0.00305    0.00460    0.04757
 20 Cu    0.00656   -0.01094   -0.02054
 21 Cu    0.00735    0.00017   -0.01115
 22 Cu    0.00418   -0.00194   -0.00250
 23 Cu   -0.00184   -0.00421    0.01231
 24 Cu    0.00034   -0.00127    0.00080
 25 Cu    0.00128    0.00096    0.00062
 26 Cu    0.00158    0.00179   -0.00108
 27 Cu   -0.00319    0.00159    0.00506
 28 Cu   -0.00210    0.00296    0.00377
 29 Cu   -0.00849   -0.00681    0.00933
 30 Cu    0.00967    0.00007    0.05086
 31 Cu    0.00019   -0.01101    0.03114
 32 Cu    0.01533    0.00891    0.01394
 33 Cu    0.00026   -0.00227   -0.03186
 34 Cu   -0.00313    0.00323    0.00341
 35 Cu   -0.00881    0.00095   -0.00455
 36 Cu   -0.02414    0.00311   -0.01000
 37 Cu   -0.00155    0.00367    0.00401
 38 Cu    0.00695    0.00188    0.05325
 39 Cu   -0.00401    0.00175    0.05033
 40 Cu    0.00468   -0.00927   -0.02303
 41 Cu    0.01426   -0.01765   -0.02258
 42 Cu    0.01275    0.00946   -0.01924
 43 Cu   -0.00053    0.00313   -0.00418
 44 Cu    0.00027    0.00302   -0.00124
 45 Cu   -0.00032    0.00018    0.00466
 46 Cu   -0.00309   -0.00689    0.00569
 47 Cu    0.00016    0.00208    0.00360
 48 H    -0.01447    0.00637    0.00993
 49 H     0.04525    0.00876   -0.03203
 50 H    -0.03688    0.05958   -0.02292
 51 H    -0.04570   -0.02241   -0.15630
 52 H     0.33841   -0.07400    0.38091
 53 H     0.00857   -0.01594   -0.00227
 54 H    -0.02361    0.00138    0.00910
 55 H    -0.03215    0.05769   -0.00570
 56 H    -0.01267   -0.05194   -0.15002
 57 H    -0.01121    0.00194    0.01509
 58 H    -0.00696   -0.02006    0.00125
 59 H     0.01176    0.00022    0.00535
 60 H    -0.00161   -0.04095    0.01104
 61 H     0.01392    0.02818   -0.01601
 62 H     0.00502    0.01251    0.00186
 63 H     0.04014    0.08179   -0.03120
 64 H    -0.02951    0.01856   -0.01995
 65 O    -0.02307    0.00335   -0.00374
 66 O    -0.04717   -0.06402   -0.23185
 67 O     0.00440    0.00906   -0.00874
 68 O    -0.04198    0.08244   -0.03764
 69 O     0.00863   -0.02416    0.00489
 70 O     0.02087    0.01362   -0.01474
 71 O     0.02684   -0.00961   -0.01729
 72 O    -0.05292   -0.12765   -0.02138

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184528    1.484817   14.200523    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465178    3.705399   14.196107    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744475    1.484582   14.199551    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024541    3.709816   14.208590    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335141    4.443624   16.295154    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044786    2.218365   16.306299    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741609    4.426975   16.407840    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477990    2.228629   16.323575    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745278    5.917232   14.211135    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030772    8.151961   14.194017    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312279    5.926902   14.200704    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598315    8.156484   14.191597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613879    6.672365   16.290560    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324903    8.898695   16.291974    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040206    6.670118   16.292064    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311300    1.482217   14.196671    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606759    3.706497   14.201627    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196709    4.445132   16.306777    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611914    2.217106   16.284994    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178932    5.926191   14.199447    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461094    8.147820   14.191243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752190    8.895884   16.273071    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468347    6.673108   16.301096    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184931    8.899982   16.273793    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295553    1.232061   20.053415    ( 0.0000,  0.0000,  0.0000)
  49 H      7.105318    2.089456   19.078543    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839255    2.128534   20.845736    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850374    4.286096   19.910593    ( 0.0000,  0.0000,  0.0000)
  52 H      3.564708    4.111366   18.109929    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640573    3.566937   20.081712    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965507    4.679449   19.021882    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480426    1.331678   20.735352    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225595    3.394711   20.065558    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439233    5.903908   20.785035    ( 0.0000,  0.0000,  0.0000)
  58 H      6.748066    6.664235   20.969761    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797728    8.705860   20.036301    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999826    8.834899   19.019932    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621693    7.851873   20.436978    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976351    8.483897   18.968491    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711949    5.672324   20.395124    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610954    7.248911   20.545464    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470345    2.111013   19.999344    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808095    4.226740   19.564752    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103972    8.696436   19.928120    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855503    2.224595   21.006735    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047935    6.776696   21.077713    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819392    8.730485   19.988037    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118493    4.462302   19.978501    ( 0.0000,  0.0000,  0.0000)
  72 O      5.137115    6.451169   20.844031    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:41:09  -5.21   +inf  -265.907553    3             
iter:   2  08:42:12  -5.50  -3.72  -265.907214    2             
iter:   3  08:43:15  -6.19  -3.80  -265.906455    2             
iter:   4  08:44:19  -6.20  -4.36  -265.906380    2             
iter:   5  08:45:22  -7.15  -4.66  -265.906398    2             
iter:   6  08:46:26  -7.51  -4.65  -265.906385    2             

Converged after 6 iterations.

Dipole moment: (28.039395, 27.413632, -0.579990) |e|*Ang

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

Kinetic:       -619.065058
Potential:     +464.513806
External:        +0.000000
XC:            -122.006122
Entropy (-ST):   -0.553869
Local:          +10.927923
--------------------------
Free energy:   -266.183319
Extrapolated:  -265.906385

Fermi level: -2.79828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07194    0.23479
  0   295     -2.97447    0.21336
  0   296     -2.96268    0.20952
  0   297     -2.82460    0.14136

  1   294     -3.13642    0.24178
  1   295     -3.08047    0.23596
  1   296     -3.03121    0.22782
  1   297     -2.90684    0.18689



Forces in eV/Ang:
  0 Cu    0.00426    0.00193    0.03685
  1 Cu    0.00268   -0.00283    0.04817
  2 Cu   -0.01312   -0.00196    0.04398
  3 Cu   -0.00196    0.00063    0.05105
  4 Cu    0.02143   -0.00845   -0.02019
  5 Cu    0.01100   -0.00119   -0.01417
  6 Cu    0.00788    0.01390    0.00220
  7 Cu    0.00248   -0.00051   -0.00816
  8 Cu    0.00022    0.00250   -0.00362
  9 Cu    0.00301    0.00308    0.01658
 10 Cu    0.00080    0.00010   -0.00097
 11 Cu   -0.00313   -0.00003    0.00435
 12 Cu   -0.01850    0.00140    0.01244
 13 Cu   -0.00991    0.00803    0.01809
 14 Cu   -0.01560   -0.02012    0.09980
 15 Cu   -0.00814   -0.00458    0.00303
 16 Cu   -0.00606    0.00379    0.04611
 17 Cu    0.00136    0.01417    0.03290
 18 Cu   -0.00022   -0.00003    0.05084
 19 Cu    0.00308    0.00504    0.04646
 20 Cu    0.00645   -0.01112   -0.02166
 21 Cu    0.00710    0.00172   -0.01215
 22 Cu    0.00422   -0.00077   -0.00325
 23 Cu   -0.00181   -0.00469    0.01083
 24 Cu    0.00046   -0.00090    0.00047
 25 Cu    0.00082    0.00140   -0.00049
 26 Cu    0.00100    0.00217   -0.00151
 27 Cu   -0.00316    0.00187    0.00495
 28 Cu   -0.00230    0.00205    0.00221
 29 Cu   -0.00860   -0.00625    0.00832
 30 Cu    0.00961   -0.00151    0.04989
 31 Cu    0.00015   -0.01155    0.03028
 32 Cu    0.01530    0.00835    0.01411
 33 Cu    0.00039   -0.00228   -0.03160
 34 Cu   -0.00295    0.00270    0.00279
 35 Cu   -0.00824    0.00030   -0.00512
 36 Cu   -0.02347    0.00378   -0.01156
 37 Cu   -0.00171    0.00302    0.00138
 38 Cu    0.00690    0.00352    0.05230
 39 Cu   -0.00394    0.00213    0.04916
 40 Cu    0.00467   -0.00955   -0.02432
 41 Cu    0.01451   -0.01807   -0.02364
 42 Cu    0.01306    0.01050   -0.02017
 43 Cu   -0.00059    0.00305   -0.00492
 44 Cu    0.00053    0.00294   -0.00193
 45 Cu    0.00032   -0.00106    0.00196
 46 Cu   -0.00295   -0.00771    0.00516
 47 Cu   -0.00090    0.00068    0.00161
 48 H    -0.01490    0.00631    0.01010
 49 H     0.04636    0.00907   -0.03176
 50 H    -0.03682    0.05902   -0.02484
 51 H    -0.04051   -0.02464   -0.15933
 52 H     0.33724   -0.07217    0.37976
 53 H     0.00942   -0.01509   -0.00205
 54 H    -0.02441    0.00199    0.00882
 55 H    -0.03132    0.05582   -0.00707
 56 H    -0.01188   -0.05312   -0.15204
 57 H    -0.01117    0.00100    0.01557
 58 H    -0.00441   -0.02049    0.00146
 59 H     0.01287   -0.00187    0.00469
 60 H    -0.00058   -0.04322    0.00595
 61 H     0.01297    0.02764   -0.01538
 62 H     0.00465    0.01187    0.00048
 63 H     0.04166    0.07877   -0.03152
 64 H    -0.01738    0.00080   -0.01285
 65 O    -0.02040    0.00295   -0.00274
 66 O    -0.05601   -0.05964   -0.22701
 67 O     0.00466    0.00858   -0.00632
 68 O    -0.04192    0.07982   -0.03314
 69 O     0.00702   -0.02261    0.00493
 70 O     0.01835    0.01181   -0.00694
 71 O     0.02700   -0.00821   -0.01742
 72 O    -0.06544   -0.11417   -0.02740

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO   H   O  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu     Cu |  
 |    |    CH    Cu H   Cu  
 |    |      Cu          |  
 |    Cu    Cu    CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.184767    1.485064   14.200567    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465123    3.705445   14.195963    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744530    1.484787   14.199642    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024656    3.709900   14.208252    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335113    4.443862   16.295124    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044898    2.218710   16.306596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741663    4.426941   16.407178    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478205    2.229255   16.324434    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745304    5.917368   14.211231    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030848    8.152138   14.193841    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312347    5.927012   14.200678    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598413    8.156679   14.191452    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613916    6.672636   16.290439    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325012    8.898989   16.291817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040231    6.670358   16.291936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311259    1.482379   14.196691    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606729    3.706569   14.201518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196471    4.445443   16.306626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612002    2.217328   16.284734    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179022    5.926283   14.199368    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461119    8.148114   14.191048    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752248    8.896141   16.272839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468301    6.673531   16.300813    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185105    8.900486   16.273649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295573    1.231995   20.053446    ( 0.0000,  0.0000,  0.0000)
  49 H      7.106615    2.089447   19.077638    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839190    2.128166   20.845360    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850240    4.285858   19.909583    ( 0.0000,  0.0000,  0.0000)
  52 H      3.565434    4.105798   18.108949    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640301    3.566780   20.081710    ( 0.0000,  0.0000,  0.0000)
  54 H      0.965055    4.679626   19.022251    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480290    1.331296   20.735019    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224992    3.393813   20.066652    ( 0.0000,  0.0000,  0.0000)
  57 H      0.439026    5.903921   20.785393    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747716    6.663864   20.969810    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797748    8.705769   20.036419    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999268    8.832827   19.019439    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621634    7.851785   20.436875    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976249    8.483765   18.968453    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711879    5.672500   20.395018    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610563    7.248567   20.545287    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470290    2.110884   19.999016    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808046    4.225336   19.564183    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103888    8.696291   19.927956    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855429    2.224181   21.006362    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047848    6.776468   21.077862    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819496    8.729455   19.987426    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118374    4.462247   19.978524    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136735    6.449310   20.843657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:31  -5.27   +inf  -265.907749    3             
iter:   2  08:51:34  -5.78  -3.83  -265.907447    3             
iter:   3  08:52:37  -6.61  -3.91  -265.907194    2             
iter:   4  08:53:41  -6.59  -4.32  -265.907167    2             
iter:   5  08:54:44  -6.63  -4.44  -265.907129    2             
iter:   6  08:55:47  -7.37  -4.63  -265.907120    2             
iter:   7  08:56:51  -6.83  -4.75  -265.907137    2             
iter:   8  08:57:54  -7.82  -4.91  -265.907145    2             

Converged after 8 iterations.

Dipole moment: (28.040853, 27.439467, -0.579549) |e|*Ang

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

Kinetic:       -619.062934
Potential:     +464.515101
External:        +0.000000
XC:            -122.015689
Entropy (-ST):   -0.553838
Local:          +10.933296
--------------------------
Free energy:   -266.184064
Extrapolated:  -265.907145

Fermi level: -2.79791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07168    0.23480
  0   295     -2.97421    0.21340
  0   296     -2.96225    0.20950
  0   297     -2.82430    0.14140

  1   294     -3.13629    0.24180
  1   295     -3.08005    0.23595
  1   296     -3.03081    0.22781
  1   297     -2.90637    0.18684



Forces in eV/Ang:
  0 Cu    0.00412    0.00343    0.03558
  1 Cu    0.00287   -0.00251    0.04636
  2 Cu   -0.01300   -0.00041    0.04281
  3 Cu   -0.00216    0.00079    0.04922
  4 Cu    0.02129   -0.00866   -0.01944
  5 Cu    0.01120   -0.00057   -0.01377
  6 Cu    0.00842    0.01413    0.00191
  7 Cu    0.00221    0.00005   -0.00765
  8 Cu    0.00019    0.00279   -0.00145
  9 Cu    0.00365    0.00416    0.02009
 10 Cu    0.00070    0.00082    0.00173
 11 Cu   -0.00378    0.00078    0.00802
 12 Cu   -0.01978    0.00084    0.01091
 13 Cu   -0.01036    0.00881    0.01862
 14 Cu   -0.01511   -0.02210    0.09991
 15 Cu   -0.00770   -0.00429    0.00288
 16 Cu   -0.00586    0.00222    0.04471
 17 Cu    0.00141    0.01368    0.03217
 18 Cu   -0.00009   -0.00152    0.04908
 19 Cu    0.00315    0.00472    0.04579
 20 Cu    0.00671   -0.01128   -0.02004
 21 Cu    0.00738    0.00158   -0.01031
 22 Cu    0.00430   -0.00129   -0.00158
 23 Cu   -0.00188   -0.00544    0.01252
 24 Cu    0.00067   -0.00140    0.00260
 25 Cu    0.00118    0.00161    0.00126
 26 Cu    0.00094    0.00122    0.00105
 27 Cu   -0.00312    0.00302    0.00364
 28 Cu   -0.00182    0.00252    0.00295
 29 Cu   -0.00870   -0.00629    0.00602
 30 Cu    0.00963    0.00005    0.04865
 31 Cu    0.00016   -0.01099    0.02841
 32 Cu    0.01553    0.00915    0.01482
 33 Cu    0.00002   -0.00204   -0.03131
 34 Cu   -0.00286    0.00276    0.00490
 35 Cu   -0.00809    0.00145   -0.00362
 36 Cu   -0.02167    0.00330   -0.01297
 37 Cu   -0.00183    0.00328    0.00397
 38 Cu    0.00656    0.00193    0.05098
 39 Cu   -0.00405    0.00201    0.04849
 40 Cu    0.00468   -0.00962   -0.02278
 41 Cu    0.01441   -0.01794   -0.02189
 42 Cu    0.01285    0.01024   -0.01814
 43 Cu   -0.00109    0.00335   -0.00324
 44 Cu    0.00052    0.00207   -0.00044
 45 Cu    0.00084    0.00052    0.00255
 46 Cu   -0.00277   -0.00854    0.00358
 47 Cu   -0.00193    0.00093    0.00235
 48 H    -0.01502    0.00685    0.00992
 49 H     0.04409    0.00925   -0.02984
 50 H    -0.03771    0.05951   -0.02637
 51 H    -0.03948   -0.02645   -0.15973
 52 H     0.33530   -0.06701    0.38012
 53 H     0.01298   -0.01053   -0.00279
 54 H    -0.02538    0.00357   -0.00060
 55 H    -0.02957    0.05657   -0.00769
 56 H    -0.01163   -0.05042   -0.15737
 57 H    -0.00591   -0.00989    0.01153
 58 H     0.00549   -0.02064    0.00191
 59 H     0.01569   -0.00364    0.00349
 60 H     0.00344   -0.03846   -0.00827
 61 H     0.01308    0.02782   -0.01536
 62 H     0.00423    0.01123   -0.00467
 63 H     0.01157    0.01759   -0.06590
 64 H     0.00523   -0.03300    0.00021
 65 O    -0.02299    0.00253   -0.00376
 66 O    -0.05395   -0.06305   -0.22743
 67 O     0.00647    0.01062   -0.00100
 68 O    -0.04303    0.07665   -0.02748
 69 O    -0.01203   -0.00912    0.00549
 70 O     0.01374    0.01895    0.01201
 71 O     0.02665   -0.01749   -0.00906
 72 O    -0.05759   -0.01241   -0.00556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185059    1.485379   14.200648    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465070    3.705524   14.195844    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744587    1.485053   14.199778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024778    3.710011   14.207905    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335065    4.444169   16.295076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045034    2.219136   16.306958    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741724    4.426916   16.406518    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478469    2.230039   16.325498    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745337    5.917509   14.211363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030946    8.152352   14.193652    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312430    5.927164   14.200644    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598530    8.156908   14.191306    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613964    6.673001   16.290311    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325143    8.899342   16.291647    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040253    6.670667   16.291770    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311211    1.482578   14.196730    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606695    3.706670   14.201381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.196178    4.445842   16.306407    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612112    2.217611   16.284463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179118    5.926410   14.199279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461156    8.148460   14.190816    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752334    8.896469   16.272573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468242    6.674039   16.300462    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185302    8.901095   16.273499    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295582    1.231903   20.053497    ( 0.0000,  0.0000,  0.0000)
  49 H      7.108205    2.089440   19.076552    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839062    2.127740   20.844851    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850162    4.285450   19.908267    ( 0.0000,  0.0000,  0.0000)
  52 H      3.566411    4.098780   18.107686    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640009    3.566613   20.081719    ( 0.0000,  0.0000,  0.0000)
  54 H      0.964489    4.679840   19.022677    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480156    1.330807   20.734612    ( 0.0000,  0.0000,  0.0000)
  56 H      4.224258    3.392730   20.067853    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438755    5.903900   20.785847    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747356    6.663384   20.969868    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797790    8.705561   20.036534    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998607    8.830266   19.018785    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621529    7.851675   20.436767    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976121    8.483593   18.968399    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711831    5.672628   20.394843    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610314    7.247793   20.545213    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470191    2.110730   19.998577    ( 0.0000,  0.0000,  0.0000)
  66 O      3.807955    4.223692   19.563530    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103822    8.696146   19.927776    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855320    2.223626   21.006112    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047642    6.776273   21.078005    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819604    8.728423   19.986838    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118231    4.462149   19.978559    ( 0.0000,  0.0000,  0.0000)
  72 O      5.136013    6.447466   20.843105    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:59:54  -5.07   +inf  -265.908409    3             
iter:   2  09:00:57  -6.05  -3.93  -265.908172    2             
iter:   3  09:02:01  -6.69  -4.04  -265.907974    2             
iter:   4  09:03:04  -5.93  -4.24  -265.907902    3             
iter:   5  09:04:08  -6.83  -4.37  -265.907852    2             
iter:   6  09:05:11  -7.01  -4.56  -265.907832    2             
iter:   7  09:06:14  -7.11  -4.76  -265.907845    2             
iter:   8  09:07:18  -7.78  -4.80  -265.907841    2             

Converged after 8 iterations.

Dipole moment: (28.048976, 27.464023, -0.578218) |e|*Ang

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

Kinetic:       -618.954128
Potential:     +464.430190
External:        +0.000000
XC:            -122.041575
Entropy (-ST):   -0.553842
Local:          +10.934592
--------------------------
Free energy:   -266.184763
Extrapolated:  -265.907841

Fermi level: -2.79733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07101    0.23479
  0   295     -2.97365    0.21340
  0   296     -2.96167    0.20950
  0   297     -2.82372    0.14140

  1   294     -3.13598    0.24182
  1   295     -3.07927    0.23593
  1   296     -3.03010    0.22779
  1   297     -2.90562    0.18676



Forces in eV/Ang:
  0 Cu    0.00415    0.00293    0.03583
  1 Cu    0.00272   -0.00270    0.04683
  2 Cu   -0.01308   -0.00107    0.04299
  3 Cu   -0.00206    0.00070    0.04968
  4 Cu    0.02116   -0.00865   -0.02179
  5 Cu    0.01114   -0.00011   -0.01579
  6 Cu    0.00838    0.01377   -0.00029
  7 Cu    0.00239    0.00042   -0.00950
  8 Cu   -0.00056    0.00198   -0.00346
  9 Cu    0.00343    0.00442    0.01771
 10 Cu    0.00051    0.00008   -0.00071
 11 Cu   -0.00338    0.00085    0.00648
 12 Cu   -0.01848    0.00138    0.00982
 13 Cu   -0.01097    0.00848    0.01756
 14 Cu   -0.01530   -0.02180    0.10301
 15 Cu   -0.00814   -0.00567    0.00070
 16 Cu   -0.00591    0.00296    0.04490
 17 Cu    0.00139    0.01387    0.03209
 18 Cu   -0.00026   -0.00088    0.04964
 19 Cu    0.00321    0.00476    0.04544
 20 Cu    0.00677   -0.01117   -0.02236
 21 Cu    0.00696    0.00221   -0.01292
 22 Cu    0.00434   -0.00084   -0.00386
 23 Cu   -0.00173   -0.00492    0.01008
 24 Cu    0.00035   -0.00169    0.00149
 25 Cu    0.00065    0.00182   -0.00015
 26 Cu    0.00102    0.00133   -0.00042
 27 Cu   -0.00300    0.00281    0.00249
 28 Cu   -0.00256    0.00148    0.00130
 29 Cu   -0.00848   -0.00564    0.00497
 30 Cu    0.00968   -0.00065    0.04888
 31 Cu    0.00019   -0.01131    0.02888
 32 Cu    0.01558    0.00937    0.01372
 33 Cu    0.00017   -0.00217   -0.03350
 34 Cu   -0.00254    0.00248    0.00243
 35 Cu   -0.00821    0.00152   -0.00520
 36 Cu   -0.02142    0.00355   -0.01347
 37 Cu   -0.00166    0.00360    0.00255
 38 Cu    0.00677    0.00266    0.05112
 39 Cu   -0.00410    0.00187    0.04817
 40 Cu    0.00474   -0.00958   -0.02515
 41 Cu    0.01450   -0.01842   -0.02387
 42 Cu    0.01338    0.01060   -0.02094
 43 Cu   -0.00117    0.00388   -0.00454
 44 Cu    0.00056    0.00143   -0.00132
 45 Cu    0.00032   -0.00059    0.00175
 46 Cu   -0.00295   -0.00823    0.00299
 47 Cu   -0.00125   -0.00077    0.00138
 48 H    -0.01582    0.00803    0.00953
 49 H     0.04353    0.00962   -0.03152
 50 H    -0.03840    0.05952   -0.02828
 51 H    -0.04258   -0.02828   -0.15930
 52 H     0.33255   -0.06276    0.37974
 53 H     0.01544   -0.00670   -0.00337
 54 H    -0.02766    0.00596   -0.00975
 55 H    -0.02815    0.05678   -0.00870
 56 H    -0.01178   -0.04816   -0.16101
 57 H    -0.00136   -0.01928    0.00860
 58 H     0.01316   -0.02141    0.00247
 59 H     0.01872   -0.00548    0.00240
 60 H     0.00579   -0.03883   -0.01877
 61 H     0.01386    0.02905   -0.01621
 62 H     0.00383    0.01027   -0.00937
 63 H    -0.02289   -0.04847   -0.10412
 64 H     0.01265   -0.04884    0.00461
 65 O    -0.01831    0.00158   -0.00117
 66 O    -0.05209   -0.06559   -0.22357
 67 O     0.00606    0.00916    0.00517
 68 O    -0.04312    0.07337   -0.02489
 69 O    -0.02644   -0.00162    0.00744
 70 O     0.00711    0.01563    0.02409
 71 O     0.02430   -0.02117   -0.00076
 72 O    -0.03215    0.06344    0.02703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185404    1.485761   14.200748    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465017    3.705646   14.195725    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744641    1.485379   14.199932    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024911    3.710154   14.207531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.335010    4.444569   16.294990    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045186    2.219653   16.307385    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741785    4.426911   16.405931    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478788    2.231000   16.326786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745377    5.917657   14.211509    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031064    8.152606   14.193434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312522    5.927366   14.200580    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598670    8.157177   14.191140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614024    6.673472   16.290162    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325287    8.899747   16.291443    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040271    6.671064   16.291545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311161    1.482818   14.196758    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606651    3.706805   14.201188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195809    4.446353   16.306089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612248    2.217970   16.284159    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179220    5.926587   14.199160    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461210    8.148856   14.190527    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752443    8.896863   16.272256    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468161    6.674650   16.300023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185533    8.901802   16.273331    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295561    1.231798   20.053567    ( 0.0000,  0.0000,  0.0000)
  49 H      7.110133    2.089438   19.075234    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838840    2.127271   20.844174    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850100    4.284815   19.906588    ( 0.0000,  0.0000,  0.0000)
  52 H      3.567735    4.090042   18.106115    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639733    3.566488   20.081734    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963761    4.680125   19.023039    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480038    1.330214   20.734131    ( 0.0000,  0.0000,  0.0000)
  56 H      4.223375    3.391471   20.069105    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438472    5.903703   20.786375    ( 0.0000,  0.0000,  0.0000)
  58 H      6.747091    6.662767   20.969941    ( 0.0000,  0.0000,  0.0000)
  59 H      2.797905    8.705192   20.036633    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997863    8.827139   19.017802    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621387    7.851562   20.436639    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975958    8.483360   18.968262    ( 0.0000,  0.0000,  0.0000)
  63 H      4.711317    5.671764   20.394034    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610329    7.246303   20.545317    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470098    2.110537   19.998037    ( 0.0000,  0.0000,  0.0000)
  66 O      3.807835    4.221742   19.562814    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103772    8.695980   19.927664    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855165    2.222890   21.006044    ( 0.0000,  0.0000,  0.0000)
  69 O      0.047096    6.776221   21.078170    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819625    8.727348   19.986452    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118031    4.461948   19.978727    ( 0.0000,  0.0000,  0.0000)
  72 O      5.135254    6.446712   20.842810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:12:32  -4.92   +inf  -265.912159    3             
iter:   2  09:13:35  -4.96  -3.46  -265.910983    3             
iter:   3  09:14:38  -5.88  -3.53  -265.908929    2             
iter:   4  09:15:42  -6.39  -4.25  -265.908911    3             
iter:   5  09:16:45  -6.85  -4.38  -265.908868    2             
iter:   6  09:17:49  -7.05  -4.48  -265.908853    2             
iter:   7  09:18:52  -6.92  -4.70  -265.908876    2             
iter:   8  09:19:56  -8.06  -4.91  -265.908879    2             

Converged after 8 iterations.

Dipole moment: (28.077638, 27.491595, -0.579488) |e|*Ang

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

Kinetic:       -618.928977
Potential:     +464.416260
External:        +0.000000
XC:            -122.050837
Entropy (-ST):   -0.553797
Local:          +10.931573
--------------------------
Free energy:   -266.185778
Extrapolated:  -265.908879

Fermi level: -2.79785

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07156    0.23479
  0   295     -2.97425    0.21343
  0   296     -2.96209    0.20947
  0   297     -2.82427    0.14142

  1   294     -3.13689    0.24185
  1   295     -3.07962    0.23591
  1   296     -3.03055    0.22777
  1   297     -2.90608    0.18673



Forces in eV/Ang:
  0 Cu    0.00410    0.00226    0.03660
  1 Cu    0.00279   -0.00297    0.04749
  2 Cu   -0.01288   -0.00180    0.04368
  3 Cu   -0.00198    0.00023    0.05022
  4 Cu    0.02118   -0.00859   -0.01953
  5 Cu    0.01157   -0.00056   -0.01465
  6 Cu    0.00865    0.01421    0.00059
  7 Cu    0.00209   -0.00016   -0.00819
  8 Cu   -0.00052    0.00272   -0.00063
  9 Cu    0.00426    0.00426    0.02183
 10 Cu    0.00052    0.00104    0.00252
 11 Cu   -0.00400    0.00054    0.01072
 12 Cu   -0.01950   -0.00048    0.01077
 13 Cu   -0.01110    0.00883    0.01859
 14 Cu   -0.01420   -0.02444    0.10495
 15 Cu   -0.00830   -0.00628    0.00022
 16 Cu   -0.00591    0.00369    0.04570
 17 Cu    0.00134    0.01397    0.03309
 18 Cu   -0.00000   -0.00006    0.04992
 19 Cu    0.00325    0.00494    0.04656
 20 Cu    0.00689   -0.01156   -0.02139
 21 Cu    0.00711    0.00352   -0.01122
 22 Cu    0.00426    0.00005   -0.00240
 23 Cu   -0.00159   -0.00615    0.01059
 24 Cu    0.00032   -0.00102    0.00236
 25 Cu    0.00087    0.00151    0.00028
 26 Cu    0.00073    0.00137    0.00087
 27 Cu   -0.00339    0.00315    0.00403
 28 Cu   -0.00255    0.00393    0.00365
 29 Cu   -0.00857   -0.00612    0.00585
 30 Cu    0.00951   -0.00135    0.04945
 31 Cu    0.00006   -0.01130    0.02947
 32 Cu    0.01565    0.00898    0.01535
 33 Cu   -0.00010   -0.00165   -0.03180
 34 Cu   -0.00273    0.00311    0.00515
 35 Cu   -0.00831    0.00154   -0.00317
 36 Cu   -0.01998    0.00157   -0.01254
 37 Cu   -0.00182    0.00420    0.00596
 38 Cu    0.00652    0.00348    0.05187
 39 Cu   -0.00409    0.00225    0.04920
 40 Cu    0.00474   -0.00994   -0.02436
 41 Cu    0.01465   -0.01879   -0.02278
 42 Cu    0.01348    0.01174   -0.01908
 43 Cu   -0.00183    0.00369   -0.00429
 44 Cu    0.00084    0.00182   -0.00076
 45 Cu    0.00092    0.00278    0.00482
 46 Cu   -0.00236   -0.00947    0.00416
 47 Cu   -0.00209    0.00153    0.00350
 48 H    -0.01599    0.00839    0.00970
 49 H     0.03990    0.00970   -0.03130
 50 H    -0.03870    0.06019   -0.02914
 51 H    -0.05021   -0.02862   -0.15462
 52 H     0.32868   -0.05389    0.37610
 53 H     0.01544   -0.00799   -0.00265
 54 H    -0.02750    0.00567   -0.00933
 55 H    -0.02770    0.05589   -0.00938
 56 H    -0.01003   -0.04583   -0.16277
 57 H    -0.00193   -0.01558    0.00957
 58 H     0.00832   -0.02014    0.00197
 59 H     0.01722   -0.00625    0.00277
 60 H     0.00570   -0.03587   -0.00771
 61 H     0.01429    0.03149   -0.01685
 62 H     0.00452    0.01120   -0.00695
 63 H    -0.01926   -0.04266   -0.10030
 64 H    -0.00940   -0.01602   -0.00684
 65 O    -0.02246    0.00149    0.00167
 66 O    -0.03257   -0.06411   -0.22763
 67 O     0.00485    0.00664    0.00405
 68 O    -0.04255    0.07134   -0.02003
 69 O    -0.02011   -0.00552    0.00396
 70 O     0.00967    0.03252    0.01279
 71 O     0.02654   -0.01931   -0.00185
 72 O    -0.00624    0.01950    0.03976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185821    1.486246   14.200927    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464979    3.705820   14.195690    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744688    1.485799   14.200170    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025045    3.710331   14.207203    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334920    4.445055   16.294876    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045357    2.220293   16.307915    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741854    4.426895   16.405502    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479178    2.232192   16.328374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745429    5.917787   14.211694    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031208    8.152921   14.193194    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312628    5.927629   14.200483    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598834    8.157500   14.190972    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614090    6.674087   16.290020    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325448    8.900263   16.291239    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040280    6.671562   16.291265    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311100    1.483123   14.196825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606586    3.706979   14.200955    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.195345    4.446973   16.305648    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612413    2.218435   16.283875    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179316    5.926827   14.199004    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461290    8.149325   14.190174    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752590    8.897401   16.271933    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.468060    6.675371   16.299493    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185794    8.902680   16.273179    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295486    1.231689   20.053667    ( 0.0000,  0.0000,  0.0000)
  49 H      7.112425    2.089442   19.073616    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838482    2.126788   20.843288    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849911    4.283881   19.904514    ( 0.0000,  0.0000,  0.0000)
  52 H      3.569563    4.079128   18.104118    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639475    3.566390   20.081773    ( 0.0000,  0.0000,  0.0000)
  54 H      0.962833    4.680490   19.023327    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479935    1.329504   20.733578    ( 0.0000,  0.0000,  0.0000)
  56 H      4.222340    3.390041   20.070366    ( 0.0000,  0.0000,  0.0000)
  57 H      0.438160    5.903350   20.787018    ( 0.0000,  0.0000,  0.0000)
  58 H      6.746856    6.661999   20.970027    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798092    8.704607   20.036721    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997021    8.823357   19.016604    ( 0.0000,  0.0000,  0.0000)
  61 H      0.621208    7.851491   20.436474    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975762    8.483068   18.968062    ( 0.0000,  0.0000,  0.0000)
  63 H      4.710287    5.669765   20.392484    ( 0.0000,  0.0000,  0.0000)
  64 H      4.610273    7.244504   20.545437    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469934    2.110292   19.997426    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808022    4.219444   19.561931    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103723    8.695748   19.927617    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854949    2.221920   21.006297    ( 0.0000,  0.0000,  0.0000)
  69 O      0.046233    6.776275   21.078302    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819587    8.726532   19.986123    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117803    4.461647   19.979041    ( 0.0000,  0.0000,  0.0000)
  72 O      5.134902    6.446531   20.843063    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:24:05  -4.88   +inf  -265.910834    2             
iter:   2  09:25:09  -5.59  -3.71  -265.910675    2             
iter:   3  09:26:12  -6.38  -3.80  -265.910155    2             
iter:   4  09:27:16  -5.33  -4.11  -265.910461    3             
iter:   5  09:28:19  -6.40  -4.27  -265.910165    2             
iter:   6  09:29:23  -6.39  -4.36  -265.910077    2             
iter:   7  09:30:26  -6.90  -4.53  -265.910057    2             
iter:   8  09:31:30  -7.61  -4.77  -265.910043    2             

Converged after 8 iterations.

Dipole moment: (28.125445, 27.506388, -0.580957) |e|*Ang

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

Kinetic:       -618.818981
Potential:     +464.309920
External:        +0.000000
XC:            -122.050387
Entropy (-ST):   -0.553820
Local:          +10.926316
--------------------------
Free energy:   -266.186953
Extrapolated:  -265.910043

Fermi level: -2.79946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07312    0.23479
  0   295     -2.97587    0.21343
  0   296     -2.96365    0.20945
  0   297     -2.82590    0.14143

  1   294     -3.13906    0.24189
  1   295     -3.08094    0.23587
  1   296     -3.03200    0.22774
  1   297     -2.90760    0.18669



Forces in eV/Ang:
  0 Cu    0.00413    0.00253    0.03610
  1 Cu    0.00259   -0.00302    0.04728
  2 Cu   -0.01299   -0.00172    0.04313
  3 Cu   -0.00192    0.00035    0.05011
  4 Cu    0.02083   -0.00852   -0.02168
  5 Cu    0.01137    0.00101   -0.01661
  6 Cu    0.00847    0.01355   -0.00166
  7 Cu    0.00239    0.00113   -0.00988
  8 Cu   -0.00149    0.00162   -0.00218
  9 Cu    0.00370    0.00463    0.01873
 10 Cu    0.00040   -0.00008    0.00004
 11 Cu   -0.00335    0.00079    0.00860
 12 Cu   -0.01719    0.00129    0.00912
 13 Cu   -0.01114    0.00793    0.01561
 14 Cu   -0.01418   -0.02312    0.10470
 15 Cu   -0.00956   -0.00863   -0.00417
 16 Cu   -0.00593    0.00387    0.04520
 17 Cu    0.00131    0.01395    0.03225
 18 Cu   -0.00030   -0.00010    0.05014
 19 Cu    0.00336    0.00480    0.04537
 20 Cu    0.00704   -0.01115   -0.02358
 21 Cu    0.00636    0.00361   -0.01372
 22 Cu    0.00442    0.00005   -0.00486
 23 Cu   -0.00154   -0.00519    0.00915
 24 Cu   -0.00012   -0.00135    0.00228
 25 Cu    0.00013    0.00171   -0.00003
 26 Cu    0.00092    0.00193    0.00044
 27 Cu   -0.00337    0.00268    0.00242
 28 Cu   -0.00353    0.00231    0.00099
 29 Cu   -0.00855   -0.00497    0.00594
 30 Cu    0.00960   -0.00135    0.04894
 31 Cu    0.00019   -0.01157    0.02919
 32 Cu    0.01576    0.00997    0.01494
 33 Cu    0.00039   -0.00197   -0.03400
 34 Cu   -0.00223    0.00274    0.00320
 35 Cu   -0.00833    0.00155   -0.00425
 36 Cu   -0.02010    0.00280   -0.01328
 37 Cu   -0.00161    0.00451    0.00262
 38 Cu    0.00683    0.00357    0.05137
 39 Cu   -0.00418    0.00182    0.04808
 40 Cu    0.00473   -0.00972   -0.02658
 41 Cu    0.01484   -0.01956   -0.02430
 42 Cu    0.01427    0.01139   -0.02182
 43 Cu   -0.00160    0.00419   -0.00457
 44 Cu    0.00072    0.00126    0.00008
 45 Cu   -0.00011    0.00010    0.00342
 46 Cu   -0.00222   -0.00842    0.00371
 47 Cu   -0.00075   -0.00089    0.00133
 48 H    -0.01606    0.00781    0.01028
 49 H     0.03919    0.00988   -0.02946
 50 H    -0.03891    0.06010   -0.02947
 51 H    -0.04860   -0.02942   -0.15335
 52 H     0.32331   -0.04491    0.36866
 53 H     0.01258   -0.01410   -0.00073
 54 H    -0.02653    0.00360    0.00282
 55 H    -0.02789    0.05322   -0.00978
 56 H    -0.00537   -0.04918   -0.15883
 57 H    -0.00762   -0.00085    0.01522
 58 H    -0.00807   -0.01832    0.00051
 59 H     0.01246   -0.00703    0.00409
 60 H     0.00397   -0.03754    0.01010
 61 H     0.01323    0.03291   -0.01661
 62 H     0.00570    0.01272    0.00088
 63 H     0.02532    0.03699   -0.05259
 64 H    -0.03649    0.02743   -0.02053
 65 O    -0.02091    0.00217    0.00170
 66 O    -0.03565   -0.05664   -0.21301
 67 O     0.00281    0.00334   -0.00301
 68 O    -0.04048    0.07081   -0.01934
 69 O     0.00603   -0.02404   -0.00019
 70 O     0.01439    0.03350   -0.00600
 71 O     0.02937   -0.00749   -0.01638
 72 O    -0.02981   -0.11294    0.00096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186307    1.486833   14.201177    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464950    3.706070   14.195705    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744723    1.486307   14.200459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025190    3.710554   14.206891    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334819    4.445686   16.294696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045543    2.221069   16.308520    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741915    4.426899   16.405329    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479630    2.233637   16.330268    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745493    5.917907   14.211912    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031373    8.153302   14.192928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312736    5.927969   14.200341    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599031    8.157900   14.190796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614157    6.674872   16.289856    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325605    8.900880   16.290983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040269    6.672202   16.290926    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311032    1.483500   14.196902    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606486    3.707199   14.200646    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194729    4.447760   16.305014    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612615    2.219037   16.283545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179408    5.927157   14.198794    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461399    8.149873   14.189761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752758    8.898058   16.271574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467926    6.676244   16.298845    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186121    8.903721   16.273004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295326    1.231575   20.053822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.115141    2.089457   19.071640    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837939    2.126347   20.842158    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849579    4.282560   19.901923    ( 0.0000,  0.0000,  0.0000)
  52 H      3.572176    4.065555   18.101600    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639183    3.566186   20.081882    ( 0.0000,  0.0000,  0.0000)
  54 H      0.961683    4.680896   19.023784    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479828    1.328655   20.732972    ( 0.0000,  0.0000,  0.0000)
  56 H      4.221231    3.388341   20.071638    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437687    5.903116   20.787927    ( 0.0000,  0.0000,  0.0000)
  58 H      6.746306    6.661082   20.970097    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798277    8.703749   20.036831    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996036    8.818758   19.015537    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620974    7.851519   20.436264    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975554    8.482742   18.967954    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709588    5.668112   20.391025    ( 0.0000,  0.0000,  0.0000)
  64 H      4.609549    7.243258   20.545280    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469713    2.109991   19.996755    ( 0.0000,  0.0000,  0.0000)
  66 O      3.808486    4.216894   19.561070    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103634    8.695381   19.927502    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854668    2.220718   21.006961    ( 0.0000,  0.0000,  0.0000)
  69 O      0.045546    6.776061   21.078307    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819595    8.726073   19.985471    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117617    4.461466   19.979215    ( 0.0000,  0.0000,  0.0000)
  72 O      5.134515    6.444207   20.843144    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:34  -4.69   +inf  -265.913447    3             
iter:   2  09:35:37  -5.27  -3.58  -265.912651    2             
iter:   3  09:36:41  -6.10  -3.67  -265.911738    2             
iter:   4  09:37:44  -5.56  -4.06  -265.911676    2             
iter:   5  09:38:47  -6.52  -4.25  -265.911552    2             
iter:   6  09:39:51  -6.55  -4.33  -265.911545    2             
iter:   7  09:40:54  -6.56  -4.55  -265.911585    2             
iter:   8  09:41:58  -7.68  -4.75  -265.911585    2             

Converged after 8 iterations.

Dipole moment: (28.159097, 27.513637, -0.585318) |e|*Ang

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

Kinetic:       -619.067077
Potential:     +464.523980
External:        +0.000000
XC:            -122.019509
Entropy (-ST):   -0.553719
Local:          +10.927881
--------------------------
Free energy:   -266.188445
Extrapolated:  -265.911585

Fermi level: -2.80262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07640    0.23480
  0   295     -2.97916    0.21347
  0   296     -2.96665    0.20939
  0   297     -2.82902    0.14140

  1   294     -3.14278    0.24194
  1   295     -3.08392    0.23584
  1   296     -3.03507    0.22772
  1   297     -2.91049    0.18656



Forces in eV/Ang:
  0 Cu    0.00385    0.00257    0.03619
  1 Cu    0.00275   -0.00338    0.04658
  2 Cu   -0.01251   -0.00167    0.04325
  3 Cu   -0.00194   -0.00040    0.04925
  4 Cu    0.02070   -0.00891   -0.01964
  5 Cu    0.01190   -0.00003   -0.01574
  6 Cu    0.00914    0.01414   -0.00219
  7 Cu    0.00165   -0.00009   -0.00895
  8 Cu   -0.00139    0.00077    0.00057
  9 Cu    0.00456    0.00562    0.02364
 10 Cu    0.00017   -0.00083    0.00350
 11 Cu   -0.00448    0.00180    0.01349
 12 Cu   -0.01882    0.00118    0.01113
 13 Cu   -0.01125    0.00745    0.01915
 14 Cu   -0.01270   -0.02436    0.10765
 15 Cu   -0.01002   -0.01067   -0.00302
 16 Cu   -0.00579    0.00363    0.04483
 17 Cu    0.00141    0.01395    0.03294
 18 Cu    0.00005   -0.00005    0.04863
 19 Cu    0.00329    0.00505    0.04619
 20 Cu    0.00737   -0.01125   -0.02182
 21 Cu    0.00691    0.00555   -0.01164
 22 Cu    0.00444    0.00139   -0.00307
 23 Cu   -0.00185   -0.00510    0.01131
 24 Cu   -0.00036   -0.00154    0.00382
 25 Cu    0.00101    0.00286    0.00157
 26 Cu    0.00074    0.00053    0.00284
 27 Cu   -0.00379    0.00419    0.00550
 28 Cu   -0.00247    0.00319    0.00629
 29 Cu   -0.00847   -0.00478    0.00744
 30 Cu    0.00940   -0.00116    0.04881
 31 Cu    0.00006   -0.01139    0.02841
 32 Cu    0.01623    0.00925    0.01627
 33 Cu   -0.00014   -0.00146   -0.03289
 34 Cu   -0.00235    0.00168    0.00626
 35 Cu   -0.00804    0.00281   -0.00230
 36 Cu   -0.01764    0.00252   -0.01105
 37 Cu   -0.00199    0.00356    0.00945
 38 Cu    0.00633    0.00354    0.05093
 39 Cu   -0.00422    0.00252    0.04873
 40 Cu    0.00482   -0.00971   -0.02504
 41 Cu    0.01482   -0.01934   -0.02229
 42 Cu    0.01389    0.01325   -0.01926
 43 Cu   -0.00259    0.00544   -0.00323
 44 Cu    0.00083    0.00067    0.00141
 45 Cu    0.00036    0.00181    0.00726
 46 Cu   -0.00174   -0.00919    0.00545
 47 Cu   -0.00270   -0.00051    0.00522
 48 H    -0.01551    0.00681    0.01085
 49 H     0.03797    0.01008   -0.02258
 50 H    -0.03786    0.05978   -0.02885
 51 H    -0.03867   -0.03049   -0.15451
 52 H     0.31683   -0.03156    0.36222
 53 H     0.01457   -0.01249   -0.00044
 54 H    -0.02615    0.00319    0.00437
 55 H    -0.02724    0.05287   -0.00919
 56 H    -0.00121   -0.05015   -0.15465
 57 H    -0.00423   -0.00469    0.01369
 58 H    -0.01029   -0.01672    0.00004
 59 H     0.00886   -0.00618    0.00527
 60 H     0.00794   -0.03262    0.00408
 61 H     0.01175    0.03140   -0.01556
 62 H     0.00552    0.01300    0.00142
 63 H     0.03201    0.04325   -0.04622
 64 H    -0.01309   -0.00389   -0.00555
 65 O    -0.02666    0.00428   -0.00413
 66 O    -0.04578   -0.05574   -0.22417
 67 O     0.00468    0.00596   -0.00430
 68 O    -0.04097    0.06703   -0.01922
 69 O     0.00330   -0.01566    0.00035
 70 O     0.01983    0.03218    0.00537
 71 O     0.03273   -0.01156   -0.02077
 72 O    -0.06361   -0.08077   -0.02216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186893    1.487531   14.201599    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464952    3.706441   14.195927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744732    1.486907   14.200912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025319    3.710861   14.206733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334642    4.446499   16.294491    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045739    2.222014   16.309325    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741978    4.426914   16.405616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480163    2.235390   16.332634    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745563    5.918010   14.212246    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031558    8.153761   14.192669    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312867    5.928437   14.200186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599267    8.158362   14.190673    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614204    6.675917   16.289752    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325779    8.901651   16.290807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040228    6.673024   16.290557    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310946    1.483943   14.197081    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606332    3.707506   14.200284    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.193940    4.448758   16.304162    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612849    2.219790   16.283341    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179462    5.927638   14.198542    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461546    8.150509   14.189304    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752961    8.898917   16.271273    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467754    6.677288   16.298095    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186483    8.904992   16.272906    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295063    1.231430   20.054068    ( 0.0000,  0.0000,  0.0000)
  49 H      7.118365    2.089490   19.069389    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837173    2.126004   20.840768    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849312    4.280731   19.898617    ( 0.0000,  0.0000,  0.0000)
  52 H      3.575907    4.048634   18.098308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638900    3.565889   20.082090    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960268    4.681330   19.024491    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479711    1.327672   20.732370    ( 0.0000,  0.0000,  0.0000)
  56 H      4.220147    3.386301   20.072988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.437099    5.902927   20.789135    ( 0.0000,  0.0000,  0.0000)
  58 H      6.745305    6.660021   20.970136    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798378    8.702578   20.037004    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994993    8.813282   19.014480    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620638    7.851640   20.436024    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975327    8.482381   18.967977    ( 0.0000,  0.0000,  0.0000)
  63 H      4.709466    5.667056   20.389817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608614    7.241863   20.545173    ( 0.0000,  0.0000,  0.0000)
  65 O      7.469241    2.109680   19.995849    ( 0.0000,  0.0000,  0.0000)
  66 O      3.809013    4.214084   19.559919    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103547    8.694917   19.927269    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854279    2.219189   21.008182    ( 0.0000,  0.0000,  0.0000)
  69 O      0.044996    6.775732   21.078164    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819816    8.726050   19.984733    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117577    4.461315   19.979098    ( 0.0000,  0.0000,  0.0000)
  72 O      5.133174    6.440074   20.842400    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:46:07  -4.51   +inf  -265.914385    3             
iter:   2  09:47:10  -5.84  -3.76  -265.913750    3             
iter:   3  09:48:14  -5.85  -3.90  -265.913465    2             
iter:   4  09:49:17  -5.90  -3.91  -265.913414    2             
iter:   5  09:50:20  -6.06  -4.09  -265.913392    2             
iter:   6  09:51:24  -6.65  -4.30  -265.913330    2             
iter:   7  09:52:27  -6.09  -4.41  -265.913299    2             
iter:   8  09:53:31  -7.11  -4.52  -265.913287    2             
iter:   9  09:54:34  -6.85  -4.70  -265.913268    2             
iter:  10  09:55:37  -7.60  -4.96  -265.913264    2             

Converged after 10 iterations.

Dipole moment: (28.182716, 27.504423, -0.586576) |e|*Ang

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

Kinetic:       -618.788883
Potential:     +464.279646
External:        +0.000000
XC:            -122.058492
Entropy (-ST):   -0.553740
Local:          +10.931335
--------------------------
Free energy:   -266.190134
Extrapolated:  -265.913264

Fermi level: -2.80398

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.07761    0.23478
  0   295     -2.98052    0.21347
  0   296     -2.96797    0.20938
  0   297     -2.83043    0.14144

  1   294     -3.14490    0.24200
  1   295     -3.08485    0.23579
  1   296     -3.03615    0.22766
  1   297     -2.91178    0.18653



Forces in eV/Ang:
  0 Cu    0.00387    0.00323    0.03559
  1 Cu    0.00262   -0.00313    0.04614
  2 Cu   -0.01255   -0.00121    0.04243
  3 Cu   -0.00189   -0.00005    0.04895
  4 Cu    0.02029   -0.00857   -0.02013
  5 Cu    0.01184    0.00231   -0.01714
  6 Cu    0.00876    0.01382   -0.00366
  7 Cu    0.00173    0.00192   -0.00984
  8 Cu   -0.00258    0.00117   -0.00167
  9 Cu    0.00384    0.00572    0.02028
 10 Cu    0.00066   -0.00040    0.00068
 11 Cu   -0.00364    0.00175    0.01097
 12 Cu   -0.01700    0.00161    0.00994
 13 Cu   -0.01233    0.00930    0.01967
 14 Cu   -0.01105   -0.02807    0.10378
 15 Cu   -0.01002   -0.01086   -0.00403
 16 Cu   -0.00581    0.00344    0.04426
 17 Cu    0.00133    0.01359    0.03203
 18 Cu   -0.00015   -0.00040    0.04873
 19 Cu    0.00349    0.00461    0.04483
 20 Cu    0.00763   -0.01084   -0.02353
 21 Cu    0.00618    0.00496   -0.01307
 22 Cu    0.00458    0.00091   -0.00499
 23 Cu   -0.00185   -0.00484    0.01008
 24 Cu   -0.00066   -0.00124    0.00315
 25 Cu    0.00038    0.00195    0.00161
 26 Cu    0.00079    0.00178    0.00179
 27 Cu   -0.00407    0.00308    0.00307
 28 Cu   -0.00327    0.00308    0.00432
 29 Cu   -0.00791   -0.00433    0.00572
 30 Cu    0.00941   -0.00086    0.04798
 31 Cu    0.00014   -0.01130    0.02788
 32 Cu    0.01645    0.01099    0.01709
 33 Cu    0.00055   -0.00135   -0.03376
 34 Cu   -0.00198    0.00268    0.00432
 35 Cu   -0.00811    0.00272   -0.00318
 36 Cu   -0.01733    0.00231   -0.01135
 37 Cu   -0.00215    0.00544    0.00811
 38 Cu    0.00655    0.00328    0.05034
 39 Cu   -0.00433    0.00185    0.04754
 40 Cu    0.00477   -0.00945   -0.02690
 41 Cu    0.01509   -0.02026   -0.02300
 42 Cu    0.01467    0.01222   -0.02085
 43 Cu   -0.00232    0.00476   -0.00371
 44 Cu    0.00060    0.00059    0.00170
 45 Cu   -0.00066    0.00085    0.00659
 46 Cu   -0.00178   -0.00845    0.00408
 47 Cu   -0.00144   -0.00163    0.00414
 48 H    -0.01686    0.00994    0.01039
 49 H     0.03286    0.01018   -0.02472
 50 H    -0.03638    0.05884   -0.02733
 51 H    -0.03321   -0.03122   -0.15413
 52 H     0.30694   -0.01536    0.35586
 53 H     0.01999   -0.00373   -0.00235
 54 H    -0.02904    0.00651   -0.01265
 55 H    -0.02732    0.05150   -0.00928
 56 H    -0.00062   -0.04457   -0.15228
 57 H     0.00506   -0.02107    0.00670
 58 H     0.00752   -0.01622    0.00140
 59 H     0.01525   -0.00359    0.00487
 60 H     0.01335   -0.02527   -0.01294
 61 H     0.01184    0.02865   -0.01544
 62 H     0.00430    0.01106   -0.00885
 63 H    -0.01615   -0.04580   -0.09825
 64 H     0.02151   -0.05923    0.01499
 65 O    -0.02006    0.00279    0.00263
 66 O    -0.04658   -0.07126   -0.21480
 67 O     0.00865    0.01140    0.00752
 68 O    -0.04038    0.06814   -0.02300
 69 O    -0.03301    0.00095    0.00632
 70 O     0.00748    0.01718    0.02772
 71 O     0.03127   -0.02731   -0.00085
 72 O    -0.04042    0.08299    0.02004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.187565    1.488378   14.202165    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464969    3.706960   14.196313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744721    1.487627   14.201480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025449    3.711262   14.206681    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334394    4.447540   16.294231    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045897    2.223234   16.310416    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742046    4.426834   16.406463    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480801    2.237549   16.335597    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745634    5.918090   14.212702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031754    8.154318   14.192396    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313006    5.929027   14.200020    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599551    8.158937   14.190581    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614202    6.677241   16.289645    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325937    8.902606   16.290670    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040155    6.674065   16.290112    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310837    1.484500   14.197330    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.606090    3.707909   14.199819    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.192889    4.450008   16.302995    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613110    2.220786   16.283249    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179476    5.928282   14.198215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461730    8.151251   14.188799    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753165    8.899990   16.271023    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467518    6.678548   16.297186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186931    8.906515   16.272869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294620    1.231344   20.054426    ( 0.0000,  0.0000,  0.0000)
  49 H      7.122059    2.089555   19.066759    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836137    2.125851   20.839142    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849234    4.278289   19.894356    ( 0.0000,  0.0000,  0.0000)
  52 H      3.581266    4.027821   18.094232    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638802    3.565737   20.082354    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958441    4.681890   19.024955    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479537    1.326587   20.731822    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219117    3.384048   20.074341    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436657    5.902279   20.790487    ( 0.0000,  0.0000,  0.0000)
  58 H      6.744330    6.658800   20.970182    ( 0.0000,  0.0000,  0.0000)
  59 H      2.798603    8.701135   20.037246    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994074    8.807023   19.012928    ( 0.0000,  0.0000,  0.0000)
  61 H      0.620210    7.851822   20.435739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975048    8.481936   18.967842    ( 0.0000,  0.0000,  0.0000)
  63 H      4.708530    5.663977   20.387234    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608484    7.238594   20.545744    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468614    2.109324   19.994853    ( 0.0000,  0.0000,  0.0000)
  66 O      3.809535    4.210515   19.558546    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103584    8.694515   19.927263    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853750    2.217435   21.009965    ( 0.0000,  0.0000,  0.0000)
  69 O      0.043487    6.775768   21.078030    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819929    8.726114   19.984603    ( 0.0000,  0.0000,  0.0000)
  71 O      1.117687    4.460692   19.979248    ( 0.0000,  0.0000,  0.0000)
  72 O      5.131407    6.438833   20.841998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:57  -4.33   +inf  -265.917182    3             
iter:   2  10:02:00  -5.24  -3.55  -265.916455    3             
iter:   3  10:03:03  -6.00  -3.62  -265.915737    2             
iter:   4  10:04:07  -5.78  -3.87  -265.915621    3             
iter:   5  10:05:10  -6.17  -4.06  -265.915465    2             
iter:   6  10:06:14  -6.58  -4.17  -265.915440    2             
iter:   7  10:07:17  -6.48  -4.35  -265.915490    2             
iter:   8  10:08:21  -7.31  -4.54  -265.915493    2             
iter:   9  10:09:24  -7.00  -4.56  -265.915455    2             
iter:  10  10:10:27  -8.17  -4.86  -265.915453    2             

Converged after 10 iterations.

Dipole moment: (28.270367, 27.475246, -0.592380) |e|*Ang

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

Kinetic:       -618.830641
Potential:     +464.314247
External:        +0.000000
XC:            -122.051679
Entropy (-ST):   -0.553682
Local:          +10.929459
--------------------------
Free energy:   -266.192294
Extrapolated:  -265.915453

Fermi level: -2.80835

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08194    0.23478
  0   295     -2.98493    0.21348
  0   296     -2.97219    0.20933
  0   297     -2.83481    0.14144

  1   294     -3.15023    0.24207
  1   295     -3.08877    0.23572
  1   296     -3.04026    0.22761
  1   297     -2.91607    0.18649



Forces in eV/Ang:
  0 Cu    0.00380    0.00369    0.03662
  1 Cu    0.00256   -0.00304    0.04714
  2 Cu   -0.01244   -0.00097    0.04315
  3 Cu   -0.00183   -0.00001    0.04992
  4 Cu    0.01993   -0.00832   -0.01820
  5 Cu    0.01196    0.00396   -0.01684
  6 Cu    0.00851    0.01392   -0.00400
  7 Cu    0.00153    0.00322   -0.00925
  8 Cu   -0.00363    0.00130   -0.00137
  9 Cu    0.00362    0.00549    0.02061
 10 Cu    0.00099   -0.00054    0.00078
 11 Cu   -0.00356    0.00161    0.01159
 12 Cu   -0.01681    0.00104    0.01171
 13 Cu   -0.01361    0.01045    0.02310
 14 Cu   -0.00857   -0.03103    0.10185
 15 Cu   -0.01021   -0.01236   -0.00353
 16 Cu   -0.00584    0.00334    0.04519
 17 Cu    0.00127    0.01330    0.03275
 18 Cu   -0.00015   -0.00055    0.04954
 19 Cu    0.00365    0.00424    0.04535
 20 Cu    0.00799   -0.01047   -0.02334
 21 Cu    0.00585    0.00499   -0.01238
 22 Cu    0.00460    0.00090   -0.00514
 23 Cu   -0.00205   -0.00473    0.01121
 24 Cu   -0.00126   -0.00073    0.00443
 25 Cu    0.00027    0.00129    0.00294
 26 Cu    0.00061    0.00247    0.00286
 27 Cu   -0.00452    0.00241    0.00375
 28 Cu   -0.00337    0.00405    0.00603
 29 Cu   -0.00760   -0.00453    0.00686
 30 Cu    0.00937   -0.00066    0.04849
 31 Cu    0.00015   -0.01109    0.02880
 32 Cu    0.01674    0.01232    0.01928
 33 Cu    0.00098   -0.00096   -0.03269
 34 Cu   -0.00184    0.00329    0.00542
 35 Cu   -0.00797    0.00250   -0.00207
 36 Cu   -0.01555    0.00112   -0.00871
 37 Cu   -0.00245    0.00599    0.01055
 38 Cu    0.00657    0.00323    0.05110
 39 Cu   -0.00444    0.00147    0.04804
 40 Cu    0.00475   -0.00912   -0.02704
 41 Cu    0.01533   -0.02105   -0.02193
 42 Cu    0.01516    0.01192   -0.02018
 43 Cu   -0.00241    0.00413   -0.00263
 44 Cu    0.00052    0.00075    0.00370
 45 Cu   -0.00103    0.00126    0.00992
 46 Cu   -0.00136   -0.00872    0.00484
 47 Cu   -0.00180   -0.00170    0.00631
 48 H    -0.01753    0.01075    0.01045
 49 H     0.02962    0.01002   -0.02394
 50 H    -0.03418    0.05652   -0.02509
 51 H    -0.03902   -0.03160   -0.14809
 52 H     0.29381    0.00317    0.34305
 53 H     0.01585   -0.01213   -0.00145
 54 H    -0.02776    0.00347    0.00037
 55 H    -0.02854    0.04754   -0.00974
 56 H     0.00120   -0.04444   -0.14209
 57 H    -0.00377    0.00049    0.01311
 58 H    -0.00333   -0.01503   -0.00032
 59 H     0.01650    0.00056    0.00558
 60 H     0.00987   -0.02301    0.01720
 61 H     0.01098    0.02840   -0.01516
 62 H     0.00566    0.01321   -0.00074
 63 H     0.01696    0.02213   -0.05905
 64 H    -0.03476    0.02073   -0.01552
 65 O    -0.01610    0.00344    0.00372
 66 O    -0.02985   -0.07694   -0.21881
 67 O     0.00582    0.00908   -0.00247
 68 O    -0.03755    0.07033   -0.03047
 69 O    -0.00884   -0.02781    0.00060
 70 O     0.00852    0.01180   -0.01052
 71 O     0.03315   -0.01048   -0.01886
 72 O    -0.01535   -0.09758    0.01024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188318    1.489421   14.202930    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464990    3.707662   14.196940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744695    1.488489   14.202202    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025580    3.711773   14.206782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.334007    4.448842   16.293988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045932    2.224873   16.312039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742150    4.426539   16.408107    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481586    2.240223   16.339421    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745689    5.918140   14.213384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031935    8.155007   14.192155    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313149    5.929743   14.199897    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599888    8.159677   14.190569    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.614101    6.678900   16.289558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326057    8.903832   16.290649    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.040032    6.675357   16.289629    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310690    1.485224   14.197718    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605712    3.708418   14.199252    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.191480    4.451544   16.301464    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613383    2.222116   16.283392    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179427    5.929117   14.197819    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461950    8.152139   14.188307    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753346    8.901349   16.270963    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.467190    6.680060   16.296110    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187479    8.908367   16.272987    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293900    1.231387   20.054946    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126222    2.089666   19.063628    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834806    2.125967   20.837330    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849104    4.275097   19.888994    ( 0.0000,  0.0000,  0.0000)
  52 H      3.589000    4.002218   18.089086    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638782    3.565423   20.082718    ( 0.0000,  0.0000,  0.0000)
  54 H      0.956134    4.682477   19.025600    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479209    1.325374   20.731385    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218215    3.381559   20.075888    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436058    5.901867   20.792266    ( 0.0000,  0.0000,  0.0000)
  58 H      6.742985    6.657416   20.970172    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799062    8.699541   20.037613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993212    8.799910   19.011916    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619663    7.852119   20.435392    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974764    8.481489   18.967817    ( 0.0000,  0.0000,  0.0000)
  63 H      4.707815    5.660981   20.384350    ( 0.0000,  0.0000,  0.0000)
  64 H      4.607230    7.236019   20.545996    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467924    2.108921   19.993845    ( 0.0000,  0.0000,  0.0000)
  66 O      3.810616    4.205842   19.556540    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103677    8.694117   19.927174    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853086    2.215621   21.012191    ( 0.0000,  0.0000,  0.0000)
  69 O      0.041704    6.775166   21.077689    ( 0.0000,  0.0000,  0.0000)
  70 O      3.819975    8.726131   19.983813    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118080    4.460094   19.979037    ( 0.0000,  0.0000,  0.0000)
  72 O      5.130025    6.434345   20.841657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:14:15  -4.17   +inf  -265.919222    3             
iter:   2  10:15:19  -5.41  -3.63  -265.918518    3             
iter:   3  10:16:22  -5.99  -3.69  -265.918361    2             
iter:   4  10:17:25  -5.82  -3.78  -265.918167    3             
iter:   5  10:18:29  -5.94  -3.96  -265.918019    2             
iter:   6  10:19:32  -6.46  -4.13  -265.917985    2             
iter:   7  10:20:35  -6.27  -4.28  -265.918049    2             
iter:   8  10:21:39  -7.07  -4.45  -265.918036    2             
iter:   9  10:22:42  -6.77  -4.49  -265.917985    2             
iter:  10  10:23:45  -7.90  -4.66  -265.917993    2             

Converged after 10 iterations.

Dipole moment: (28.379501, 27.419108, -0.598187) |e|*Ang

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

Kinetic:       -618.774224
Potential:     +464.259945
External:        +0.000000
XC:            -122.056008
Entropy (-ST):   -0.553626
Local:          +10.929107
--------------------------
Free energy:   -266.194807
Extrapolated:  -265.917993

Fermi level: -2.81292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.08633    0.23475
  0   295     -2.98958    0.21351
  0   296     -2.97665    0.20929
  0   297     -2.83939    0.14145

  1   294     -3.15594    0.24216
  1   295     -3.09274    0.23564
  1   296     -3.04453    0.22755
  1   297     -2.92062    0.18648



Forces in eV/Ang:
  0 Cu    0.00360    0.00410    0.03721
  1 Cu    0.00252   -0.00327    0.04750
  2 Cu   -0.01212   -0.00082    0.04352
  3 Cu   -0.00175   -0.00039    0.05031
  4 Cu    0.01924   -0.00796   -0.01602
  5 Cu    0.01196    0.00548   -0.01690
  6 Cu    0.00817    0.01369   -0.00529
  7 Cu    0.00136    0.00421   -0.00911
  8 Cu   -0.00388    0.00141   -0.00104
  9 Cu    0.00363    0.00430    0.01948
 10 Cu    0.00096   -0.00056    0.00087
 11 Cu   -0.00409    0.00120    0.01079
 12 Cu   -0.01540    0.00217    0.01321
 13 Cu   -0.01223    0.00838    0.02312
 14 Cu   -0.00628   -0.02710    0.09424
 15 Cu   -0.01321   -0.01693   -0.00760
 16 Cu   -0.00575    0.00338    0.04553
 17 Cu    0.00130    0.01304    0.03333
 18 Cu   -0.00016   -0.00049    0.04991
 19 Cu    0.00381    0.00405    0.04572
 20 Cu    0.00843   -0.01002   -0.02349
 21 Cu    0.00512    0.00594   -0.01189
 22 Cu    0.00461    0.00180   -0.00627
 23 Cu   -0.00209   -0.00447    0.01177
 24 Cu   -0.00161    0.00017    0.00479
 25 Cu   -0.00051    0.00139    0.00307
 26 Cu    0.00017    0.00372    0.00262
 27 Cu   -0.00418    0.00158    0.00544
 28 Cu   -0.00373    0.00559    0.00722
 29 Cu   -0.00866   -0.00476    0.00907
 30 Cu    0.00924   -0.00047    0.04866
 31 Cu    0.00012   -0.01103    0.02911
 32 Cu    0.01711    0.01333    0.02147
 33 Cu    0.00170   -0.00068   -0.03190
 34 Cu   -0.00220    0.00347    0.00663
 35 Cu   -0.00740    0.00152   -0.00117
 36 Cu   -0.01350    0.00216   -0.00558
 37 Cu   -0.00291    0.00531    0.01048
 38 Cu    0.00648    0.00341    0.05134
 39 Cu   -0.00463    0.00133    0.04832
 40 Cu    0.00464   -0.00858   -0.02788
 41 Cu    0.01562   -0.02225   -0.02100
 42 Cu    0.01597    0.01220   -0.01986
 43 Cu   -0.00193    0.00381   -0.00232
 44 Cu    0.00030    0.00192    0.00492
 45 Cu   -0.00170    0.00043    0.01019
 46 Cu   -0.00028   -0.00971    0.00767
 47 Cu   -0.00180   -0.00177    0.00727
 48 H    -0.01465    0.00615    0.01088
 49 H     0.02981    0.01030   -0.01169
 50 H    -0.03000    0.05283   -0.02217
 51 H    -0.03017   -0.03335   -0.14821
 52 H     0.27676    0.02473    0.32986
 53 H     0.01763   -0.01076   -0.00234
 54 H    -0.02840    0.00383   -0.00211
 55 H    -0.02524    0.05134   -0.00704
 56 H     0.00510   -0.04987   -0.12726
 57 H    -0.00233   -0.00727    0.00939
 58 H    -0.01199   -0.01938   -0.00305
 59 H     0.00914    0.00406    0.00507
 60 H     0.01475   -0.01648   -0.00191
 61 H     0.01143    0.02844   -0.01524
 62 H     0.00586    0.01371   -0.00061
 63 H     0.00910    0.00955   -0.06583
 64 H    -0.00941   -0.02039    0.00075
 65 O    -0.02622    0.01151   -0.00804
 66 O    -0.03181   -0.07040   -0.21853
 67 O     0.00322    0.00602   -0.00030
 68 O    -0.04017    0.06260   -0.03949
 69 O    -0.00120   -0.00715    0.00462
 70 O     0.01875    0.00055    0.02049
 71 O     0.03537   -0.01221   -0.01559
 72 O    -0.04277   -0.02843   -0.00205

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189166    1.490720   14.203966    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465011    3.708542   14.197851    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744645    1.489517   14.203126    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025675    3.712399   14.207029    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.333425    4.450517   16.293857    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045816    2.226994   16.314401    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742318    4.426146   16.410680    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482442    2.243402   16.344255    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745702    5.918149   14.214416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032075    8.155891   14.191967    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313262    5.930616   14.199847    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600268    8.160682   14.190645    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613864    6.680950   16.289558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326090    8.905475   16.290820    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039761    6.676930   16.289216    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310457    1.486168   14.198351    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.605148    3.709011   14.198576    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.189570    4.453501   16.299504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613636    2.223840   16.283817    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179315    5.930183   14.197334    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462198    8.153266   14.187883    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753453    8.903026   16.271147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466762    6.681831   16.294949    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188152    8.910641   16.273333    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292934    1.231403   20.055719    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131015    2.089868   19.060415    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833214    2.126424   20.835427    ( 0.0000,  0.0000,  0.0000)
  51 H      2.849205    4.270942   19.882021    ( 0.0000,  0.0000,  0.0000)
  52 H      3.600235    3.970835   18.082750    ( 0.0000,  0.0000,  0.0000)
  53 H      0.638953    3.564939   20.083156    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953164    4.683101   19.026339    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478774    1.324376   20.731254    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217615    3.378550   20.078012    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435333    5.901376   20.794402    ( 0.0000,  0.0000,  0.0000)
  58 H      6.740814    6.655610   20.969972    ( 0.0000,  0.0000,  0.0000)
  59 H      2.799518    8.697961   20.038120    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992688    8.792078   19.010729    ( 0.0000,  0.0000,  0.0000)
  61 H      0.619036    7.852634   20.434933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974501    8.481103   18.967937    ( 0.0000,  0.0000,  0.0000)
  63 H      4.706988    5.657550   20.380669    ( 0.0000,  0.0000,  0.0000)
  64 H      4.605761    7.232418   20.546589    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466635    2.108825   19.992300    ( 0.0000,  0.0000,  0.0000)
  66 O      3.812161    4.200134   19.553342    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103734    8.693619   19.927089    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852055    2.213622   21.014546    ( 0.0000,  0.0000,  0.0000)
  69 O      0.039931    6.774698   21.077292    ( 0.0000,  0.0000,  0.0000)
  70 O      3.820450    8.725629   19.983661    ( 0.0000,  0.0000,  0.0000)
  71 O      1.118960    4.459399   19.978508    ( 0.0000,  0.0000,  0.0000)
  72 O      5.127812    6.429008   20.840836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:09  -3.98   +inf  -265.923303    3             
iter:   2  10:31:12  -5.16  -3.49  -265.921812    3             
iter:   3  10:32:16  -5.73  -3.56  -265.921466    3             
iter:   4  10:33:19  -5.75  -3.68  -265.921125    3             
iter:   5  10:34:22  -5.69  -3.86  -265.920937    2             
iter:   6  10:35:25  -6.26  -4.03  -265.920899    2             
iter:   7  10:36:28  -6.14  -4.18  -265.920977    2             
iter:   8  10:37:32  -6.90  -4.34  -265.920956    2             
iter:   9  10:38:35  -6.57  -4.37  -265.920882    2             
iter:  10  10:39:38  -7.77  -4.58  -265.920892    2             

Converged after 10 iterations.

Dipole moment: (28.490704, 27.334233, -0.603599) |e|*Ang

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

Kinetic:       -618.780065
Potential:     +464.255539
External:        +0.000000
XC:            -122.047674
Entropy (-ST):   -0.553565
Local:          +10.928091
--------------------------
Free energy:   -266.197674
Extrapolated:  -265.920892

Fermi level: -2.81727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09044    0.23472
  0   295     -2.99411    0.21356
  0   296     -2.98092    0.20926
  0   297     -2.84379    0.14148

  1   294     -3.16163    0.24226
  1   295     -3.09637    0.23555
  1   296     -3.04855    0.22748
  1   297     -2.92507    0.18653



Forces in eV/Ang:
  0 Cu    0.00337    0.00446    0.03762
  1 Cu    0.00255   -0.00348    0.04767
  2 Cu   -0.01182   -0.00080    0.04365
  3 Cu   -0.00169   -0.00076    0.05055
  4 Cu    0.01831   -0.00739   -0.01263
  5 Cu    0.01189    0.00731   -0.01630
  6 Cu    0.00761    0.01341   -0.00623
  7 Cu    0.00122    0.00541   -0.00836
  8 Cu   -0.00442    0.00164   -0.00088
  9 Cu    0.00352    0.00281    0.01836
 10 Cu    0.00109   -0.00036    0.00091
 11 Cu   -0.00460    0.00055    0.00991
 12 Cu   -0.01384    0.00251    0.01447
 13 Cu   -0.01073    0.00731    0.02314
 14 Cu   -0.00343   -0.02303    0.08077
 15 Cu   -0.01662   -0.02029   -0.01212
 16 Cu   -0.00563    0.00356    0.04563
 17 Cu    0.00131    0.01275    0.03366
 18 Cu   -0.00014   -0.00030    0.05007
 19 Cu    0.00409    0.00377    0.04576
 20 Cu    0.00887   -0.00948   -0.02316
 21 Cu    0.00419    0.00706   -0.01061
 22 Cu    0.00447    0.00290   -0.00742
 23 Cu   -0.00210   -0.00395    0.01190
 24 Cu   -0.00177    0.00094    0.00541
 25 Cu   -0.00138    0.00156    0.00331
 26 Cu   -0.00064    0.00483    0.00267
 27 Cu   -0.00401    0.00076    0.00656
 28 Cu   -0.00337    0.00704    0.00751
 29 Cu   -0.00904   -0.00537    0.01028
 30 Cu    0.00917   -0.00040    0.04850
 31 Cu    0.00004   -0.01095    0.02916
 32 Cu    0.01745    0.01469    0.02471
 33 Cu    0.00271   -0.00030   -0.03024
 34 Cu   -0.00267    0.00376    0.00831
 35 Cu   -0.00669    0.00056    0.00038
 36 Cu   -0.01039    0.00213   -0.00170
 37 Cu   -0.00357    0.00469    0.00894
 38 Cu    0.00633    0.00376    0.05123
 39 Cu   -0.00492    0.00116    0.04827
 40 Cu    0.00457   -0.00773   -0.02848
 41 Cu    0.01590   -0.02371   -0.01911
 42 Cu    0.01706    0.01240   -0.01891
 43 Cu   -0.00139    0.00325   -0.00166
 44 Cu   -0.00002    0.00287    0.00573
 45 Cu   -0.00146   -0.00063    0.01103
 46 Cu    0.00043   -0.01167    0.00976
 47 Cu   -0.00374   -0.00185    0.00741
 48 H    -0.02006    0.01544    0.00951
 49 H     0.01774    0.01002   -0.03233
 50 H    -0.03082    0.04851   -0.01889
 51 H    -0.01829   -0.03506   -0.15196
 52 H     0.25428    0.04880    0.31560
 53 H     0.02317   -0.00174   -0.00465
 54 H    -0.02989    0.00621   -0.01096
 55 H    -0.02802    0.03874   -0.01017
 56 H     0.00546   -0.04825   -0.11806
 57 H     0.00001   -0.01382    0.00543
 58 H     0.00704   -0.02099   -0.00269
 59 H     0.01442    0.00717    0.00424
 60 H     0.01389   -0.01237    0.01250
 61 H     0.01127    0.02471   -0.01389
 62 H     0.00543    0.01278   -0.00761
 63 H    -0.00625   -0.01823   -0.08171
 64 H     0.00138   -0.04122    0.00800
 65 O    -0.00566    0.00127    0.02378
 66 O    -0.02936   -0.08150   -0.19974
 67 O     0.00411    0.01310    0.00839
 68 O    -0.02862    0.07582   -0.04197
 69 O    -0.03320   -0.00023    0.00547
 70 O     0.01196   -0.00740    0.00246
 71 O     0.03111   -0.02313   -0.00289
 72 O    -0.03045    0.01833    0.01381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190099    1.492346   14.205339    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.465023    3.709575   14.199112    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744570    1.490742   14.204296    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025671    3.713128   14.207409    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332565    4.452656   16.293973    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.045511    2.229721   16.317771    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742594    4.425832   16.414097    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483223    2.247079   16.350204    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745640    5.918110   14.215944    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032145    8.157036   14.191887    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313283    5.931683   14.199914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600653    8.162066   14.190834    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.613433    6.683445   16.289713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.326004    8.907711   16.291235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.039231    6.678768   16.288982    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310062    1.487395   14.199401    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.604338    3.709642   14.197826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187026    4.455989   16.297086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613814    2.226017   16.284500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.179144    5.931511   14.196756    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462450    8.154741   14.187583    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753466    8.905017   16.271674    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.466206    6.683774   16.293799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188866    8.913431   16.273956    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291349    1.231894   20.056772    ( 0.0000,  0.0000,  0.0000)
  49 H      7.136014    2.090205   19.055993    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831143    2.127304   20.833567    ( 0.0000,  0.0000,  0.0000)
  51 H      2.850061    4.265594   19.872522    ( 0.0000,  0.0000,  0.0000)
  52 H      3.616460    3.932791   18.075418    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639675    3.564679   20.083539    ( 0.0000,  0.0000,  0.0000)
  54 H      0.949238    4.683895   19.026682    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477955    1.323235   20.731332    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217324    3.375007   20.080785    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434584    5.900422   20.796757    ( 0.0000,  0.0000,  0.0000)
  58 H      6.738705    6.653177   20.969565    ( 0.0000,  0.0000,  0.0000)
  59 H      2.800309    8.696620   20.038770    ( 0.0000,  0.0000,  0.0000)
  60 H      3.992583    8.783628   19.010120    ( 0.0000,  0.0000,  0.0000)
  61 H      0.618366    7.853321   20.434360    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974268    8.480804   18.967858    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705199    5.652188   20.375031    ( 0.0000,  0.0000,  0.0000)
  64 H      4.604608    7.226514   20.547960    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465627    2.108582   19.991801    ( 0.0000,  0.0000,  0.0000)
  66 O      3.814176    4.192579   19.548975    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103829    8.693425   19.927482    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851083    2.212463   21.016824    ( 0.0000,  0.0000,  0.0000)
  69 O      0.036467    6.774709   21.076899    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821131    8.724147   19.983358    ( 0.0000,  0.0000,  0.0000)
  71 O      1.120260    4.457942   19.978251    ( 0.0000,  0.0000,  0.0000)
  72 O      5.125193    6.425074   20.840307    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:44:58  -3.80   +inf  -265.927926    3             
iter:   2  10:46:02  -4.99  -3.38  -265.925493    3             
iter:   3  10:47:05  -5.48  -3.47  -265.925115    3             
iter:   4  10:48:08  -5.55  -3.56  -265.924483    3             
iter:   5  10:49:11  -5.43  -3.75  -265.924156    3             
iter:   6  10:50:14  -6.04  -3.94  -265.924071    2             
iter:   7  10:51:18  -6.00  -4.09  -265.924139    2             
iter:   8  10:52:21  -6.86  -4.26  -265.924118    2             
iter:   9  10:53:24  -6.35  -4.30  -265.924040    2             
iter:  10  10:54:27  -7.43  -4.43  -265.924047    2             

Converged after 10 iterations.

Dipole moment: (28.732100, 27.212442, -0.610567) |e|*Ang

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

Kinetic:       -618.791788
Potential:     +464.236882
External:        +0.000000
XC:            -122.017929
Entropy (-ST):   -0.553481
Local:          +10.925527
--------------------------
Free energy:   -266.200787
Extrapolated:  -265.924047

Fermi level: -2.82303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09583    0.23466
  0   295     -3.00016    0.21365
  0   296     -2.98662    0.20924
  0   297     -2.84966    0.14154

  1   294     -3.16898    0.24238
  1   295     -3.10129    0.23543
  1   296     -3.05390    0.22740
  1   297     -2.93122    0.18671



Forces in eV/Ang:
  0 Cu    0.00304    0.00516    0.03782
  1 Cu    0.00246   -0.00367    0.04750
  2 Cu   -0.01128   -0.00054    0.04347
  3 Cu   -0.00150   -0.00110    0.05046
  4 Cu    0.01708   -0.00684   -0.00904
  5 Cu    0.01172    0.00941   -0.01541
  6 Cu    0.00694    0.01292   -0.00722
  7 Cu    0.00110    0.00696   -0.00740
  8 Cu   -0.00534    0.00094   -0.00230
  9 Cu    0.00270    0.00183    0.01653
 10 Cu    0.00127   -0.00097    0.00101
 11 Cu   -0.00442    0.00024    0.00875
 12 Cu   -0.01348    0.00283    0.01407
 13 Cu   -0.01382    0.00681    0.02555
 14 Cu   -0.00008   -0.02179    0.06604
 15 Cu   -0.01596   -0.02362   -0.01619
 16 Cu   -0.00560    0.00341    0.04540
 17 Cu    0.00135    0.01244    0.03370
 18 Cu   -0.00017   -0.00047    0.04966
 19 Cu    0.00426    0.00345    0.04526
 20 Cu    0.00932   -0.00858   -0.02208
 21 Cu    0.00311    0.00810   -0.00874
 22 Cu    0.00430    0.00389   -0.00792
 23 Cu   -0.00239   -0.00195    0.01066
 24 Cu   -0.00195    0.00066    0.00695
 25 Cu   -0.00137    0.00209    0.00363
 26 Cu   -0.00131    0.00419    0.00308
 27 Cu   -0.00403    0.00123    0.00442
 28 Cu   -0.00435    0.00569    0.00665
 29 Cu   -0.00866   -0.00394    0.00976
 30 Cu    0.00897   -0.00006    0.04787
 31 Cu   -0.00003   -0.01079    0.02896
 32 Cu    0.01769    0.01678    0.02886
 33 Cu    0.00376    0.00030   -0.02811
 34 Cu   -0.00316    0.00350    0.00816
 35 Cu   -0.00568    0.00123    0.00111
 36 Cu   -0.00473    0.00123    0.00140
 37 Cu   -0.00419    0.00325    0.00841
 38 Cu    0.00633    0.00378    0.05067
 39 Cu   -0.00513    0.00097    0.04770
 40 Cu    0.00473   -0.00638   -0.02829
 41 Cu    0.01589   -0.02519   -0.01586
 42 Cu    0.01821    0.01242   -0.01736
 43 Cu   -0.00137    0.00313   -0.00067
 44 Cu   -0.00065    0.00228    0.00681
 45 Cu   -0.00119   -0.00196    0.00975
 46 Cu    0.00110   -0.01127    0.00974
 47 Cu   -0.00486   -0.00433    0.00701
 48 H    -0.00953   -0.00050    0.01170
 49 H     0.03680    0.01187    0.03409
 50 H    -0.01166    0.04245   -0.01958
 51 H    -0.02472   -0.03708   -0.14941
 52 H     0.22608    0.07475    0.29464
 53 H     0.01419   -0.02090   -0.00161
 54 H    -0.02374   -0.00121    0.02526
 55 H    -0.01781    0.05602   -0.00426
 56 H     0.00947   -0.05391   -0.10515
 57 H    -0.02000    0.02876    0.01865
 58 H    -0.02289   -0.02299   -0.00751
 59 H     0.01811    0.00875    0.00265
 60 H     0.01642   -0.00769    0.00354
 61 H     0.00916    0.02570   -0.01252
 62 H     0.00914    0.01879    0.01464
 63 H     0.04499    0.07747   -0.02172
 64 H    -0.05606    0.04425   -0.02255
 65 O    -0.03940    0.01897   -0.05593
 66 O    -0.00466   -0.08473   -0.18411
 67 O    -0.00041    0.00286   -0.01671
 68 O    -0.05444    0.04704   -0.05179
 69 O     0.03277   -0.05232   -0.00467
 70 O     0.00197   -0.00928    0.01861
 71 O     0.03171    0.01796   -0.04640
 72 O    -0.02806   -0.20354   -0.01884

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191063    1.494302   14.206999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464982    3.710733   14.200747    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744478    1.492134   14.205727    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025531    3.713947   14.207879    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331266    4.455316   16.294376    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044700    2.233185   16.322535    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743037    4.425620   16.418187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483961    2.251146   16.357273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745449    5.918088   14.218029    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032115    8.158435   14.192020    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313191    5.932989   14.200140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600990    8.163836   14.191170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612742    6.686474   16.289899    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325688    8.910541   16.291850    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038361    6.680931   16.288936    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309423    1.488927   14.200942    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603244    3.710342   14.197003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183871    4.459031   16.294158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613856    2.228614   16.285424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178897    5.933134   14.196099    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462656    8.156578   14.187480    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753376    8.907255   16.272498    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465498    6.685872   16.292660    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189538    8.916648   16.274845    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289608    1.232065   20.058299    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142379    2.090836   19.053846    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829531    2.128592   20.831639    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851152    4.258899   19.859903    ( 0.0000,  0.0000,  0.0000)
  52 H      3.639058    3.887983   18.067389    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640520    3.563504   20.084007    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944502    4.684452   19.028641    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477178    1.323265   20.731953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217500    3.370545   20.084274    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432688    5.901338   20.800093    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735017    6.649890   20.968663    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801742    8.695682   20.039504    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993134    8.774772   19.009663    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617612    7.854390   20.433674    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974312    8.481027   18.968810    ( 0.0000,  0.0000,  0.0000)
  63 H      4.705257    5.650216   20.370453    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600566    7.222969   20.548437    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463017    2.109163   19.988100    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817839    4.182761   19.543165    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103741    8.693043   19.926986    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848482    2.210976   21.018246    ( 0.0000,  0.0000,  0.0000)
  69 O      0.034919    6.772253   21.075977    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821543    8.721572   19.983837    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122134    4.457934   19.975747    ( 0.0000,  0.0000,  0.0000)
  72 O      5.122168    6.410093   20.838275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:00:21  -3.52   +inf  -265.952485    4             
iter:   2  11:01:24  -4.14  -2.98  -265.939280    3             
iter:   3  11:02:27  -4.80  -3.09  -265.928427    3             
iter:   4  11:03:30  -5.15  -3.37  -265.926164    3             
iter:   5  11:04:34  -4.98  -3.60  -265.925661    3             
iter:   6  11:05:37  -5.64  -3.61  -265.925091    3             
iter:   7  11:06:40  -5.64  -3.88  -265.925076    3             
iter:   8  11:07:43  -6.25  -4.10  -265.925186    2             
iter:   9  11:08:47  -6.03  -4.03  -265.925010    2             
iter:  10  11:09:50  -7.36  -4.33  -265.925003    2             
iter:  11  11:10:53  -6.83  -4.37  -265.924932    2             
iter:  12  11:11:57  -7.49  -4.64  -265.924944    2             

Converged after 12 iterations.

Dipole moment: (28.846537, 27.063971, -0.609612) |e|*Ang

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

Kinetic:       -618.547611
Potential:     +464.063865
External:        +0.000000
XC:            -122.096405
Entropy (-ST):   -0.553437
Local:          +10.931925
--------------------------
Free energy:   -266.201663
Extrapolated:  -265.924944

Fermi level: -2.82206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09423    0.23457
  0   295     -2.99972    0.21382
  0   296     -2.98571    0.20926
  0   297     -2.84885    0.14165

  1   294     -3.16955    0.24249
  1   295     -3.09930    0.23529
  1   296     -3.05251    0.22731
  1   297     -2.93104    0.18709



Forces in eV/Ang:
  0 Cu    0.00276    0.00440    0.04013
  1 Cu    0.00271   -0.00418    0.04967
  2 Cu   -0.01107   -0.00170    0.04525
  3 Cu   -0.00151   -0.00175    0.05244
  4 Cu    0.01584   -0.00610   -0.00283
  5 Cu    0.01168    0.01117   -0.01234
  6 Cu    0.00588    0.01206   -0.00604
  7 Cu    0.00129    0.00803   -0.00382
  8 Cu   -0.00720    0.00088   -0.00560
  9 Cu    0.00076    0.00127    0.01230
 10 Cu    0.00177   -0.00117   -0.00206
 11 Cu   -0.00247   -0.00021    0.00503
 12 Cu   -0.01022    0.00177    0.01411
 13 Cu   -0.01586    0.00991    0.02978
 14 Cu    0.00623   -0.02438    0.04447
 15 Cu   -0.01639   -0.02493   -0.01877
 16 Cu   -0.00535    0.00465    0.04724
 17 Cu    0.00129    0.01255    0.03559
 18 Cu   -0.00016    0.00084    0.05110
 19 Cu    0.00475    0.00350    0.04662
 20 Cu    0.00955   -0.00729   -0.02013
 21 Cu    0.00188    0.00985   -0.00504
 22 Cu    0.00359    0.00573   -0.00763
 23 Cu   -0.00242    0.00090    0.00612
 24 Cu   -0.00193    0.00084    0.00503
 25 Cu   -0.00123    0.00239    0.00222
 26 Cu   -0.00233    0.00448    0.00139
 27 Cu   -0.00348    0.00103    0.00191
 28 Cu   -0.00282    0.00500    0.00345
 29 Cu   -0.00590   -0.00244    0.00766
 30 Cu    0.00904   -0.00107    0.04936
 31 Cu   -0.00023   -0.01104    0.03070
 32 Cu    0.01730    0.01878    0.03559
 33 Cu    0.00480    0.00100   -0.02344
 34 Cu   -0.00327    0.00378    0.00543
 35 Cu   -0.00505    0.00268    0.00133
 36 Cu   -0.00259   -0.00002    0.00113
 37 Cu   -0.00474    0.00396    0.00350
 38 Cu    0.00609    0.00517    0.05172
 39 Cu   -0.00557    0.00112    0.04885
 40 Cu    0.00463   -0.00446   -0.02763
 41 Cu    0.01617   -0.02649   -0.01048
 42 Cu    0.01976    0.01279   -0.01396
 43 Cu   -0.00199    0.00294   -0.00060
 44 Cu   -0.00100    0.00166    0.00472
 45 Cu   -0.00150   -0.00273    0.00700
 46 Cu   -0.00115   -0.00991    0.00700
 47 Cu   -0.00820   -0.00591    0.00376
 48 H    -0.03051    0.03527    0.00084
 49 H    -0.03245    0.00741   -0.14408
 50 H    -0.06455    0.04221   -0.00882
 51 H    -0.00091   -0.04056   -0.15490
 52 H     0.19042    0.10822    0.27909
 53 H     0.04553    0.03995   -0.01424
 54 H    -0.04301    0.02703   -0.09309
 55 H    -0.03529    0.00344   -0.02061
 56 H     0.01105   -0.06155   -0.09648
 57 H     0.04421   -0.11109   -0.02988
 58 H     0.05483   -0.02986   -0.00135
 59 H    -0.01243    0.00266    0.00329
 60 H     0.01365   -0.00343    0.02552
 61 H     0.01532    0.02122   -0.01484
 62 H    -0.00003    0.00495   -0.05068
 63 H    -0.13248   -0.26158   -0.22511
 64 H     0.11730   -0.22772    0.07408
 65 O     0.06967   -0.01812    0.16854
 66 O    -0.03293   -0.09765   -0.16761
 67 O     0.00098    0.02331    0.06405
 68 O     0.04024    0.09526   -0.03420
 69 O    -0.13305    0.11265    0.04238
 70 O     0.04615   -0.03193    0.00166
 71 O     0.01781   -0.08897    0.09766
 72 O    -0.01780    0.49523    0.10504

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191044    1.494362   14.207014    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464953    3.710753   14.200797    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744480    1.492158   14.205737    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025517    3.713957   14.207863    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331191    4.455401   16.294440    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044555    2.233372   16.322872    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743108    4.425588   16.418222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483939    2.251188   16.357457    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745418    5.918110   14.218102    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032094    8.158480   14.192043    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313169    5.933035   14.200156    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600968    8.163910   14.191179    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612691    6.686570   16.289880    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325653    8.910647   16.291851    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038309    6.680994   16.288956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309368    1.488989   14.201014    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603183    3.710367   14.196986    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183738    4.459124   16.294029    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613821    2.228698   16.285418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178874    5.933189   14.196079    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462641    8.156639   14.187496    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753350    8.907283   16.272525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465439    6.685895   16.292638    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189488    8.916704   16.274860    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289362    1.232368   20.058286    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141961    2.090857   19.052475    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829022    2.128731   20.831720    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851399    4.258624   19.859137    ( 0.0000,  0.0000,  0.0000)
  52 H      3.640401    3.887023   18.067504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.640882    3.563955   20.083886    ( 0.0000,  0.0000,  0.0000)
  54 H      0.944127    4.684705   19.027697    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476967    1.322992   20.731865    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217587    3.370280   20.084310    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433141    5.900238   20.799771    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735543    6.649649   20.968637    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801561    8.695703   20.039529    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993239    8.774744   19.009916    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617681    7.854448   20.433613    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974278    8.481001   18.968326    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703780    5.647378   20.368507    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601817    7.220615   20.549262    ( 0.0000,  0.0000,  0.0000)
  65 O      7.463796    2.108956   19.989766    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817775    4.182185   19.542787    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103726    8.693228   19.927653    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849141    2.211527   21.018207    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033565    6.773483   21.076372    ( 0.0000,  0.0000,  0.0000)
  70 O      3.821960    8.721155   19.983820    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122116    4.457076   19.976822    ( 0.0000,  0.0000,  0.0000)
  72 O      5.122173    6.415244   20.839282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:16  -4.53   +inf  -265.937122    3             
iter:   2  11:17:19  -4.55  -3.22  -265.935040    3             
iter:   3  11:18:22  -5.40  -3.29  -265.929203    2             
iter:   4  11:19:26  -5.52  -3.87  -265.928806    3             
iter:   5  11:20:29  -5.92  -3.94  -265.928804    2             
iter:   6  11:21:32  -6.30  -4.00  -265.928630    2             
iter:   7  11:22:36  -6.45  -4.37  -265.928538    2             
iter:   8  11:23:39  -7.18  -4.50  -265.928524    2             
iter:   9  11:24:43  -6.89  -4.46  -265.928554    2             
iter:  10  11:25:46  -8.16  -4.84  -265.928545    2             

Converged after 10 iterations.

Dipole moment: (28.951246, 27.062307, -0.611712) |e|*Ang

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

Kinetic:       -618.909205
Potential:     +464.341798
External:        +0.000000
XC:            -122.004045
Entropy (-ST):   -0.553435
Local:          +10.919624
--------------------------
Free energy:   -266.205262
Extrapolated:  -265.928545

Fermi level: -2.82458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09675    0.23457
  0   295     -3.00226    0.21383
  0   296     -2.98828    0.20928
  0   297     -2.85141    0.14167

  1   294     -3.17218    0.24250
  1   295     -3.10176    0.23528
  1   296     -3.05501    0.22731
  1   297     -2.93350    0.18706



Forces in eV/Ang:
  0 Cu    0.00283    0.00435    0.03773
  1 Cu    0.00277   -0.00393    0.04743
  2 Cu   -0.01122   -0.00167    0.04302
  3 Cu   -0.00155   -0.00144    0.05032
  4 Cu    0.01575   -0.00587   -0.00380
  5 Cu    0.01163    0.01206   -0.01347
  6 Cu    0.00571    0.01207   -0.00718
  7 Cu    0.00141    0.00868   -0.00504
  8 Cu   -0.00745    0.00167   -0.00511
  9 Cu    0.00043    0.00147    0.01172
 10 Cu    0.00166   -0.00067   -0.00236
 11 Cu   -0.00255   -0.00019    0.00378
 12 Cu   -0.01149    0.00329    0.00800
 13 Cu   -0.01853    0.01004    0.02633
 14 Cu    0.00590   -0.02569    0.03793
 15 Cu   -0.01416   -0.02360   -0.02305
 16 Cu   -0.00539    0.00469    0.04495
 17 Cu    0.00120    0.01235    0.03323
 18 Cu   -0.00014    0.00081    0.04891
 19 Cu    0.00475    0.00322    0.04418
 20 Cu    0.00930   -0.00723   -0.02206
 21 Cu    0.00163    0.00936   -0.00676
 22 Cu    0.00346    0.00525   -0.00944
 23 Cu   -0.00258    0.00003    0.00685
 24 Cu   -0.00184    0.00117    0.00603
 25 Cu   -0.00172    0.00181    0.00268
 26 Cu   -0.00251    0.00528    0.00190
 27 Cu   -0.00341    0.00165   -0.00258
 28 Cu   -0.00397    0.00356   -0.00175
 29 Cu   -0.00724   -0.00150    0.00395
 30 Cu    0.00911   -0.00112    0.04707
 31 Cu   -0.00025   -0.01093    0.02840
 32 Cu    0.01718    0.01956    0.03416
 33 Cu    0.00497    0.00099   -0.02463
 34 Cu   -0.00300    0.00420    0.00542
 35 Cu   -0.00445    0.00223    0.00130
 36 Cu   -0.00020    0.00086   -0.00449
 37 Cu   -0.00409    0.00265   -0.00140
 38 Cu    0.00611    0.00513    0.04940
 39 Cu   -0.00548    0.00082    0.04632
 40 Cu    0.00464   -0.00440   -0.02957
 41 Cu    0.01638   -0.02665   -0.01233
 42 Cu    0.02008    0.01216   -0.01581
 43 Cu   -0.00139    0.00191    0.00039
 44 Cu   -0.00093    0.00193    0.00547
 45 Cu   -0.00097   -0.00454    0.00252
 46 Cu    0.00035   -0.00982    0.00258
 47 Cu   -0.00759   -0.00663   -0.00034
 48 H    -0.01165    0.00760    0.00693
 49 H     0.01090    0.00971   -0.01102
 50 H    -0.02004    0.03799   -0.01502
 51 H    -0.01292   -0.03839   -0.14475
 52 H     0.18643    0.11268    0.27522
 53 H     0.02139   -0.00474   -0.00502
 54 H    -0.02544    0.00568   -0.00239
 55 H    -0.02123    0.03524   -0.01066
 56 H     0.01378   -0.06473   -0.09323
 57 H    -0.00100   -0.01012    0.00267
 58 H     0.00267   -0.02478   -0.00537
 59 H     0.00892    0.00349    0.00245
 60 H     0.01509    0.00036    0.01654
 61 H     0.01071    0.02252   -0.01178
 62 H     0.00668    0.01568   -0.00121
 63 H     0.01174    0.00873   -0.05683
 64 H    -0.00697   -0.02484    0.00410
 65 O     0.00568    0.00460    0.00968
 66 O    -0.02149   -0.09041   -0.16595
 67 O    -0.00267    0.00712    0.00433
 68 O    -0.02563    0.06304   -0.04272
 69 O    -0.01324   -0.01602    0.01188
 70 O     0.00975   -0.02601    0.00920
 71 O     0.01949   -0.00803   -0.01162
 72 O    -0.04577   -0.02745   -0.00528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191001    1.494516   14.207060    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464881    3.710801   14.200902    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744481    1.492223   14.205758    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025484    3.713980   14.207804    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331002    4.455622   16.294495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044181    2.233809   16.323602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743265    4.425508   16.418197    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483926    2.251317   16.357837    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745344    5.918146   14.218281    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032046    8.158589   14.192109    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313110    5.933132   14.200200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600914    8.164095   14.191207    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612572    6.686807   16.289770    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325554    8.910873   16.291780    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038171    6.681158   16.288948    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309243    1.489138   14.201181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603049    3.710418   14.196945    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183461    4.459354   16.293645    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613751    2.228875   16.285329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178826    5.933302   14.196046    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462608    8.156785   14.187543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753298    8.907323   16.272521    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465321    6.685952   16.292521    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189381    8.916828   16.274836    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289060    1.232679   20.058343    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141597    2.090933   19.051182    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828518    2.128977   20.831820    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851801    4.258032   19.857554    ( 0.0000,  0.0000,  0.0000)
  52 H      3.643433    3.884778   18.067580    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641359    3.564345   20.083740    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943520    4.684976   19.026847    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476696    1.322823   20.731815    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217827    3.369649   20.084479    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433532    5.899160   20.799500    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735998    6.649172   20.968520    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801449    8.695761   20.039574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993498    8.774734   19.010370    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617769    7.854590   20.433521    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974294    8.481092   18.967922    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702450    5.644733   20.366466    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602911    7.218120   20.550154    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464704    2.108789   19.991377    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817814    4.180981   19.541980    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103640    8.693421   19.928330    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849689    2.212295   21.018005    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032178    6.774468   21.076838    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822395    8.720282   19.983882    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122094    4.456282   19.977707    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121791    6.419574   20.840007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:27:49  -4.78   +inf  -265.928092    3             
iter:   2  11:28:53  -6.11  -3.79  -265.927760    3             
iter:   3  11:29:56  -5.68  -3.92  -265.927368    3             
iter:   4  11:31:00  -5.91  -3.95  -265.927373    2             
iter:   5  11:32:03  -6.24  -3.99  -265.927217    2             
iter:   6  11:33:06  -6.49  -4.25  -265.927161    2             
iter:   7  11:34:10  -6.68  -4.50  -265.927121    2             
iter:   8  11:35:13  -7.76  -4.54  -265.927114    2             

Converged after 8 iterations.

Dipole moment: (29.063654, 27.062270, -0.613024) |e|*Ang

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

Kinetic:       -618.908067
Potential:     +464.301266
External:        +0.000000
XC:            -121.962513
Entropy (-ST):   -0.553448
Local:          +10.918923
--------------------------
Free energy:   -266.203838
Extrapolated:  -265.927114

Fermi level: -2.82626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09848    0.23458
  0   295     -3.00399    0.21384
  0   296     -2.98997    0.20928
  0   297     -2.85315    0.14170

  1   294     -3.17405    0.24251
  1   295     -3.10340    0.23528
  1   296     -3.05666    0.22730
  1   297     -2.93527    0.18710



Forces in eV/Ang:
  0 Cu    0.00287    0.00477    0.03428
  1 Cu    0.00285   -0.00355    0.04437
  2 Cu   -0.01120   -0.00125    0.03981
  3 Cu   -0.00149   -0.00104    0.04736
  4 Cu    0.01545   -0.00560   -0.00350
  5 Cu    0.01152    0.01305   -0.01312
  6 Cu    0.00575    0.01204   -0.00739
  7 Cu    0.00154    0.00947   -0.00480
  8 Cu   -0.00646    0.00139   -0.00524
  9 Cu    0.00125    0.00124    0.01085
 10 Cu    0.00156   -0.00038   -0.00107
 11 Cu   -0.00291   -0.00021    0.00375
 12 Cu   -0.01140    0.00361    0.00737
 13 Cu   -0.01710    0.00833    0.02258
 14 Cu    0.00466   -0.02329    0.03387
 15 Cu   -0.01446   -0.02394   -0.02689
 16 Cu   -0.00542    0.00423    0.04177
 17 Cu    0.00111    0.01189    0.02980
 18 Cu   -0.00007    0.00034    0.04576
 19 Cu    0.00479    0.00277    0.04069
 20 Cu    0.00913   -0.00734   -0.02155
 21 Cu    0.00141    0.00890   -0.00640
 22 Cu    0.00337    0.00461   -0.00929
 23 Cu   -0.00217   -0.00019    0.00676
 24 Cu   -0.00198    0.00087    0.00695
 25 Cu   -0.00233    0.00178    0.00279
 26 Cu   -0.00262    0.00469    0.00198
 27 Cu   -0.00328    0.00126   -0.00254
 28 Cu   -0.00438    0.00332   -0.00316
 29 Cu   -0.00737   -0.00167    0.00209
 30 Cu    0.00907   -0.00066    0.04378
 31 Cu   -0.00038   -0.01051    0.02526
 32 Cu    0.01703    0.02061    0.03459
 33 Cu    0.00505    0.00122   -0.02456
 34 Cu   -0.00383    0.00410    0.00534
 35 Cu   -0.00451    0.00238    0.00031
 36 Cu    0.00084    0.00131   -0.00301
 37 Cu   -0.00492    0.00193   -0.00010
 38 Cu    0.00608    0.00471    0.04619
 39 Cu   -0.00541    0.00043    0.04275
 40 Cu    0.00464   -0.00439   -0.02907
 41 Cu    0.01645   -0.02698   -0.01146
 42 Cu    0.02028    0.01134   -0.01549
 43 Cu   -0.00095    0.00193    0.00020
 44 Cu   -0.00057    0.00181    0.00608
 45 Cu   -0.00110   -0.00487   -0.00061
 46 Cu    0.00088   -0.00977    0.00220
 47 Cu   -0.00701   -0.00732   -0.00115
 48 H     0.00696   -0.01986    0.01450
 49 H     0.05395    0.01267    0.11387
 50 H     0.02134    0.03531   -0.02148
 51 H    -0.03095   -0.03906   -0.13787
 52 H     0.18449    0.11384    0.27258
 53 H    -0.00012   -0.04752    0.00455
 54 H    -0.01146   -0.01272    0.07687
 55 H    -0.00720    0.06698   -0.00075
 56 H     0.01682   -0.07037   -0.08911
 57 H    -0.04196    0.08049    0.03335
 58 H    -0.04897   -0.01857   -0.00915
 59 H     0.02793    0.00399    0.00176
 60 H     0.01795    0.00150    0.00297
 61 H     0.00472    0.02321   -0.00796
 62 H     0.01306    0.02526    0.04229
 63 H     0.12793    0.23297    0.07936
 64 H    -0.13072    0.17123   -0.06435
 65 O    -0.05965    0.03114   -0.12367
 66 O     0.00209   -0.07575   -0.15756
 67 O     0.00134   -0.00497   -0.04361
 68 O    -0.08148    0.03292   -0.04714
 69 O     0.08683   -0.11836   -0.01614
 70 O    -0.02250   -0.00177    0.01876
 71 O     0.02688    0.06215   -0.09680
 72 O    -0.04269   -0.46062   -0.07363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190998    1.494532   14.207064    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464876    3.710806   14.200912    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744480    1.492231   14.205763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025479    3.713982   14.207797    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330980    4.455648   16.294494    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044140    2.233853   16.323670    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743278    4.425503   16.418182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483925    2.251329   16.357862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745337    5.918149   14.218301    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032040    8.158600   14.192120    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313101    5.933142   14.200205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600908    8.164115   14.191210    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612559    6.686832   16.289754    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325540    8.910896   16.291764    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038154    6.681176   16.288939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309227    1.489155   14.201200    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603034    3.710424   14.196938    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183435    4.459381   16.293602    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613742    2.228891   16.285319    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178822    5.933313   14.196043    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462606    8.156801   14.187550    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753292    8.907324   16.272509    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465311    6.685958   16.292504    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189371    8.916839   16.274828    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289092    1.232618   20.058374    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141707    2.090951   19.051483    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828617    2.128994   20.831806    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851786    4.257968   19.857404    ( 0.0000,  0.0000,  0.0000)
  52 H      3.643768    3.884547   18.067584    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641330    3.564232   20.083758    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943508    4.684936   19.027053    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476718    1.322923   20.731845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217863    3.369565   20.084503    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433424    5.899377   20.799583    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735862    6.649141   20.968493    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801507    8.695769   20.039577    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993535    8.774739   19.010377    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617759    7.854609   20.433524    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974319    8.481137   18.968039    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702750    5.645293   20.366761    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602587    7.218555   20.550005    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464578    2.108858   19.991064    ( 0.0000,  0.0000,  0.0000)
  66 O      3.817891    4.180893   19.541900    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103637    8.693396   19.928221    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849531    2.212267   21.017961    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032406    6.774182   21.076786    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822324    8.720257   19.983920    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122113    4.456460   19.977470    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121729    6.418406   20.839799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:06  -4.90   +inf  -265.934977    3             
iter:   2  11:43:09  -4.70  -3.32  -265.932586    2             
iter:   3  11:44:12  -5.43  -3.43  -265.928550    2             
iter:   4  11:45:15  -5.86  -4.11  -265.928302    3             
iter:   5  11:46:18  -7.09  -4.63  -265.928280    2             
iter:   6  11:47:22  -6.96  -4.44  -265.928261    2             
iter:   7  11:48:25  -7.59  -4.79  -265.928245    2             

Converged after 7 iterations.

Dipole moment: (29.048406, 27.062711, -0.613774) |e|*Ang

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

Kinetic:       -618.971103
Potential:     +464.355937
External:        +0.000000
XC:            -121.970624
Entropy (-ST):   -0.553439
Local:          +10.934264
--------------------------
Free energy:   -266.204964
Extrapolated:  -265.928245

Fermi level: -2.82605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09829    0.23458
  0   295     -3.00379    0.21384
  0   296     -2.98975    0.20928
  0   297     -2.85292    0.14169

  1   294     -3.17378    0.24251
  1   295     -3.10321    0.23528
  1   296     -3.05646    0.22730
  1   297     -2.93510    0.18712



Forces in eV/Ang:
  0 Cu    0.00281    0.00441    0.03784
  1 Cu    0.00281   -0.00386    0.04755
  2 Cu   -0.01116   -0.00161    0.04316
  3 Cu   -0.00152   -0.00138    0.05043
  4 Cu    0.01553   -0.00579   -0.00358
  5 Cu    0.01168    0.01229   -0.01332
  6 Cu    0.00555    0.01187   -0.00734
  7 Cu    0.00145    0.00881   -0.00482
  8 Cu   -0.00704    0.00166   -0.00495
  9 Cu    0.00069    0.00137    0.01156
 10 Cu    0.00145   -0.00024   -0.00198
 11 Cu   -0.00254   -0.00032    0.00384
 12 Cu   -0.00983    0.00266    0.00908
 13 Cu   -0.01629    0.00926    0.02593
 14 Cu    0.00504   -0.02461    0.03813
 15 Cu   -0.01625   -0.02347   -0.02321
 16 Cu   -0.00541    0.00460    0.04508
 17 Cu    0.00120    0.01225    0.03334
 18 Cu   -0.00013    0.00077    0.04904
 19 Cu    0.00474    0.00311    0.04436
 20 Cu    0.00908   -0.00717   -0.02181
 21 Cu    0.00133    0.00954   -0.00656
 22 Cu    0.00333    0.00535   -0.00955
 23 Cu   -0.00251   -0.00025    0.00592
 24 Cu   -0.00187    0.00110    0.00509
 25 Cu   -0.00178    0.00165    0.00225
 26 Cu   -0.00246    0.00507    0.00124
 27 Cu   -0.00293    0.00055   -0.00089
 28 Cu   -0.00358    0.00423   -0.00043
 29 Cu   -0.00673   -0.00203    0.00536
 30 Cu    0.00909   -0.00102    0.04720
 31 Cu   -0.00031   -0.01084    0.02849
 32 Cu    0.01695    0.01987    0.03451
 33 Cu    0.00513    0.00112   -0.02456
 34 Cu   -0.00339    0.00442    0.00545
 35 Cu   -0.00450    0.00242    0.00142
 36 Cu   -0.00059    0.00041   -0.00260
 37 Cu   -0.00415    0.00348   -0.00110
 38 Cu    0.00612    0.00510    0.04945
 39 Cu   -0.00546    0.00072    0.04642
 40 Cu    0.00468   -0.00422   -0.02939
 41 Cu    0.01644   -0.02676   -0.01175
 42 Cu    0.02037    0.01204   -0.01561
 43 Cu   -0.00142    0.00187    0.00011
 44 Cu   -0.00099    0.00188    0.00478
 45 Cu   -0.00148   -0.00394    0.00344
 46 Cu   -0.00040   -0.01042    0.00391
 47 Cu   -0.00777   -0.00609    0.00010
 48 H     0.00402   -0.01505    0.01344
 49 H     0.04446    0.01254    0.08836
 50 H     0.01270    0.03509   -0.02032
 51 H    -0.02939   -0.03968   -0.13837
 52 H     0.18277    0.11467    0.27556
 53 H     0.00481   -0.03940    0.00254
 54 H    -0.01289   -0.00888    0.05862
 55 H    -0.00971    0.06080   -0.00260
 56 H     0.01490   -0.06928   -0.09158
 57 H    -0.03244    0.06187    0.02781
 58 H    -0.03958   -0.01619   -0.00792
 59 H     0.02309    0.00348    0.00203
 60 H     0.01793    0.00100    0.00341
 61 H     0.00420    0.02300   -0.00814
 62 H     0.01148    0.02298    0.03194
 63 H     0.10212    0.18330    0.05022
 64 H    -0.10346    0.13008   -0.05075
 65 O    -0.04943    0.02860   -0.09921
 66 O    -0.00339   -0.08779   -0.16941
 67 O    -0.00191   -0.00010   -0.03388
 68 O    -0.07223    0.03354   -0.04583
 69 O     0.06790   -0.09550   -0.00951
 70 O    -0.01153   -0.01308    0.02114
 71 O     0.02938    0.04507   -0.08324
 72 O    -0.03867   -0.37665   -0.05932

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190991    1.494567   14.207075    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464862    3.710816   14.200934    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744480    1.492248   14.205770    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025470    3.713986   14.207782    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330940    4.455699   16.294496    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044059    2.233945   16.323819    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743306    4.425491   16.418161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483918    2.251356   16.357928    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745321    5.918153   14.218340    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032029    8.158624   14.192136    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313085    5.933162   14.200214    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600895    8.164155   14.191215    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612533    6.686882   16.289726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325515    8.910945   16.291739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038121    6.681212   16.288930    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309195    1.489190   14.201237    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603005    3.710435   14.196926    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183380    4.459434   16.293516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613726    2.228929   16.285294    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178813    5.933337   14.196035    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462599    8.156833   14.187562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753280    8.907330   16.272494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465286    6.685967   16.292474    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189349    8.916864   16.274814    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289148    1.232508   20.058434    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141904    2.090987   19.052021    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828794    2.129025   20.831782    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851760    4.257838   19.857104    ( 0.0000,  0.0000,  0.0000)
  52 H      3.644440    3.884066   18.067583    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641287    3.564026   20.083789    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943478    4.684866   19.027417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476755    1.323104   20.731902    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217931    3.369399   20.084552    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433232    5.899763   20.799733    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735614    6.649085   20.968443    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801611    8.695784   20.039582    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993609    8.774747   19.010391    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617736    7.854646   20.433530    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974364    8.481223   18.968246    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703281    5.646285   20.367278    ( 0.0000,  0.0000,  0.0000)
  64 H      4.602009    7.219320   20.549742    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464351    2.108991   19.990499    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818031    4.180682   19.541709    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103622    8.693358   19.928028    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849240    2.212209   21.017878    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032812    6.773670   21.076699    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822211    8.720173   19.984004    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122157    4.456772   19.977030    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121614    6.416281   20.839420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:50:23  -5.23   +inf  -265.932147    3             
iter:   2  11:51:26  -5.15  -3.51  -265.931257    2             
iter:   3  11:52:29  -5.97  -3.62  -265.929903    2             
iter:   4  11:53:33  -5.86  -4.18  -265.929651    3             
iter:   5  11:54:36  -6.89  -4.29  -265.929666    2             
iter:   6  11:55:39  -6.70  -4.29  -265.929685    2             
iter:   7  11:56:43  -7.17  -4.83  -265.929649    2             
iter:   8  11:57:46  -8.07  -4.97  -265.929657    2             

Converged after 8 iterations.

Dipole moment: (29.020796, 27.063011, -0.612809) |e|*Ang

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

Kinetic:       -618.970490
Potential:     +464.371446
External:        +0.000000
XC:            -121.989661
Entropy (-ST):   -0.553413
Local:          +10.935754
--------------------------
Free energy:   -266.206363
Extrapolated:  -265.929657

Fermi level: -2.82490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09712    0.23458
  0   295     -3.00265    0.21385
  0   296     -2.98857    0.20927
  0   297     -2.85172    0.14166

  1   294     -3.17254    0.24250
  1   295     -3.10206    0.23528
  1   296     -3.05531    0.22730
  1   297     -2.93397    0.18713



Forces in eV/Ang:
  0 Cu    0.00279    0.00401    0.03922
  1 Cu    0.00273   -0.00430    0.04885
  2 Cu   -0.01106   -0.00201    0.04447
  3 Cu   -0.00145   -0.00183    0.05176
  4 Cu    0.01542   -0.00604   -0.00276
  5 Cu    0.01160    0.01181   -0.01262
  6 Cu    0.00562    0.01155   -0.00653
  7 Cu    0.00148    0.00832   -0.00421
  8 Cu   -0.00736    0.00139   -0.00454
  9 Cu    0.00023    0.00110    0.01204
 10 Cu    0.00120   -0.00043   -0.00189
 11 Cu   -0.00221   -0.00060    0.00432
 12 Cu   -0.00902    0.00213    0.01137
 13 Cu   -0.01549    0.00877    0.02794
 14 Cu    0.00478   -0.02451    0.04030
 15 Cu   -0.01733   -0.02390   -0.02111
 16 Cu   -0.00545    0.00499    0.04633
 17 Cu    0.00122    0.01270    0.03462
 18 Cu   -0.00014    0.00119    0.05026
 19 Cu    0.00466    0.00356    0.04563
 20 Cu    0.00915   -0.00685   -0.02137
 21 Cu    0.00132    0.01002   -0.00596
 22 Cu    0.00341    0.00580   -0.00887
 23 Cu   -0.00271   -0.00007    0.00546
 24 Cu   -0.00163    0.00131    0.00461
 25 Cu   -0.00117    0.00173    0.00229
 26 Cu   -0.00217    0.00524    0.00141
 27 Cu   -0.00271    0.00062    0.00155
 28 Cu   -0.00291    0.00461    0.00240
 29 Cu   -0.00616   -0.00194    0.00780
 30 Cu    0.00900   -0.00142    0.04845
 31 Cu   -0.00030   -0.01124    0.02984
 32 Cu    0.01696    0.01941    0.03529
 33 Cu    0.00515    0.00089   -0.02354
 34 Cu   -0.00283    0.00429    0.00576
 35 Cu   -0.00432    0.00219    0.00216
 36 Cu   -0.00111   -0.00020   -0.00035
 37 Cu   -0.00380    0.00352    0.00144
 38 Cu    0.00618    0.00552    0.05071
 39 Cu   -0.00540    0.00118    0.04771
 40 Cu    0.00468   -0.00390   -0.02888
 41 Cu    0.01634   -0.02648   -0.01143
 42 Cu    0.02028    0.01249   -0.01489
 43 Cu   -0.00179    0.00204    0.00031
 44 Cu   -0.00150    0.00210    0.00453
 45 Cu   -0.00176   -0.00334    0.00642
 46 Cu   -0.00114   -0.01023    0.00632
 47 Cu   -0.00815   -0.00560    0.00268
 48 H    -0.00253   -0.00494    0.01064
 49 H     0.02864    0.01158    0.04157
 50 H    -0.00417    0.03679   -0.01784
 51 H    -0.02517   -0.04018   -0.14077
 52 H     0.18251    0.11494    0.27979
 53 H     0.01343   -0.02219   -0.00121
 54 H    -0.01928   -0.00088    0.02524
 55 H    -0.01454    0.05003   -0.00590
 56 H     0.01353   -0.06743   -0.09371
 57 H    -0.01608    0.02540    0.01568
 58 H    -0.01971   -0.01895   -0.00624
 59 H     0.01538    0.00248    0.00245
 60 H     0.01720    0.00034    0.00687
 61 H     0.00630    0.02241   -0.00940
 62 H     0.00886    0.01906    0.01432
 63 H     0.05147    0.08609   -0.00927
 64 H    -0.05387    0.05002   -0.02317
 65 O    -0.02626    0.01895   -0.04818
 66 O    -0.01008   -0.09270   -0.17512
 67 O    -0.00221    0.00451   -0.01439
 68 O    -0.04943    0.04311   -0.04351
 69 O     0.02819   -0.05497    0.00080
 70 O     0.00011   -0.01752    0.01885
 71 O     0.02709    0.01733   -0.04678
 72 O    -0.03531   -0.19429   -0.02584

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190979    1.494623   14.207096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464837    3.710831   14.200970    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744477    1.492275   14.205782    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025458    3.713992   14.207760    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330882    4.455778   16.294509    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043934    2.234094   16.324071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743350    4.425473   16.418138    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483902    2.251402   16.358049    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745295    5.918160   14.218399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032012    8.158664   14.192156    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313063    5.933195   14.200228    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600876    8.164221   14.191223    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612494    6.686961   16.289694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325479    8.911027   16.291713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038072    6.681270   16.288930    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309148    1.489246   14.201300    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602957    3.710452   14.196912    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183285    4.459515   16.293384    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613703    2.228991   16.285262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178797    5.933375   14.196022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462585    8.156887   14.187576    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753258    8.907343   16.272489    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465242    6.685983   16.292436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189312    8.916910   16.274804    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289210    1.232373   20.058518    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142148    2.091040   19.052678    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829000    2.129079   20.831758    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851741    4.257629   19.856623    ( 0.0000,  0.0000,  0.0000)
  52 H      3.645508    3.883279   18.067571    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641257    3.563773   20.083822    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943406    4.684790   19.027846    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476793    1.323341   20.731979    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218030    3.369148   20.084626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433001    5.900218   20.799920    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735305    6.648990   20.968371    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801740    8.695804   20.039593    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993725    8.774757   19.010426    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617706    7.854701   20.433534    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974425    8.481340   18.968498    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703903    5.647434   20.367842    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601311    7.220183   20.549444    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464086    2.109165   19.989813    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818225    4.180314   19.541375    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103591    8.693321   19.927805    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848878    2.212151   21.017758    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033286    6.773037   21.076608    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822090    8.720004   19.984132    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122222    4.457141   19.976484    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121453    6.413685   20.838959    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:45  -5.32   +inf  -265.930958    3             
iter:   2  12:00:49  -6.02  -3.85  -265.930678    3             
iter:   3  12:01:52  -6.60  -3.95  -265.930535    2             
iter:   4  12:02:55  -6.10  -4.17  -265.930368    3             
iter:   5  12:03:59  -6.48  -4.25  -265.930270    2             
iter:   6  12:05:02  -6.95  -4.44  -265.930282    2             
iter:   7  12:06:06  -7.00  -4.62  -265.930325    2             
iter:   8  12:07:09  -7.60  -4.88  -265.930314    2             

Converged after 8 iterations.

Dipole moment: (28.989120, 27.062845, -0.611196) |e|*Ang

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

Kinetic:       -618.942687
Potential:     +464.366970
External:        +0.000000
XC:            -122.014421
Entropy (-ST):   -0.553374
Local:          +10.936510
--------------------------
Free energy:   -266.207001
Extrapolated:  -265.930314

Fermi level: -2.82343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09563    0.23458
  0   295     -3.00122    0.21386
  0   296     -2.98710    0.20927
  0   297     -2.85025    0.14166

  1   294     -3.17100    0.24250
  1   295     -3.10061    0.23528
  1   296     -3.05385    0.22731
  1   297     -2.93250    0.18713



Forces in eV/Ang:
  0 Cu    0.00274    0.00425    0.03919
  1 Cu    0.00284   -0.00427    0.04889
  2 Cu   -0.01116   -0.00179    0.04433
  3 Cu   -0.00158   -0.00179    0.05186
  4 Cu    0.01527   -0.00611   -0.00160
  5 Cu    0.01146    0.01210   -0.01152
  6 Cu    0.00566    0.01140   -0.00572
  7 Cu    0.00156    0.00857   -0.00311
  8 Cu   -0.00717    0.00091   -0.00463
  9 Cu    0.00071    0.00108    0.01215
 10 Cu    0.00122   -0.00065   -0.00156
 11 Cu   -0.00238   -0.00058    0.00488
 12 Cu   -0.00949    0.00242    0.01267
 13 Cu   -0.01509    0.00820    0.02841
 14 Cu    0.00505   -0.02334    0.04174
 15 Cu   -0.01737   -0.02448   -0.02062
 16 Cu   -0.00530    0.00476    0.04631
 17 Cu    0.00124    0.01266    0.03443
 18 Cu   -0.00018    0.00100    0.05029
 19 Cu    0.00479    0.00352    0.04545
 20 Cu    0.00926   -0.00670   -0.02029
 21 Cu    0.00129    0.00985   -0.00474
 22 Cu    0.00343    0.00561   -0.00808
 23 Cu   -0.00250    0.00017    0.00577
 24 Cu   -0.00179    0.00115    0.00510
 25 Cu   -0.00138    0.00196    0.00266
 26 Cu   -0.00216    0.00507    0.00176
 27 Cu   -0.00292    0.00078    0.00294
 28 Cu   -0.00326    0.00422    0.00372
 29 Cu   -0.00628   -0.00198    0.00924
 30 Cu    0.00915   -0.00119    0.04823
 31 Cu   -0.00028   -0.01120    0.02992
 32 Cu    0.01697    0.01967    0.03624
 33 Cu    0.00519    0.00084   -0.02264
 34 Cu   -0.00304    0.00404    0.00587
 35 Cu   -0.00452    0.00225    0.00205
 36 Cu   -0.00088    0.00007    0.00095
 37 Cu   -0.00412    0.00329    0.00256
 38 Cu    0.00607    0.00530    0.05067
 39 Cu   -0.00555    0.00116    0.04758
 40 Cu    0.00460   -0.00370   -0.02780
 41 Cu    0.01627   -0.02642   -0.01009
 42 Cu    0.02025    0.01222   -0.01369
 43 Cu   -0.00174    0.00242    0.00050
 44 Cu   -0.00135    0.00202    0.00491
 45 Cu   -0.00168   -0.00353    0.00789
 46 Cu   -0.00068   -0.01002    0.00778
 47 Cu   -0.00792   -0.00601    0.00383
 48 H    -0.01052    0.00738    0.00724
 49 H     0.00929    0.01037   -0.01556
 50 H    -0.02437    0.03884   -0.01492
 51 H    -0.01954   -0.04086   -0.14396
 52 H     0.18204    0.11546    0.28521
 53 H     0.02366   -0.00165   -0.00569
 54 H    -0.02698    0.00877   -0.01489
 55 H    -0.02056    0.03642   -0.01005
 56 H     0.01177   -0.06503   -0.09655
 57 H     0.00371   -0.01873    0.00106
 58 H     0.00428   -0.02241   -0.00416
 59 H     0.00632    0.00109    0.00302
 60 H     0.01624   -0.00063    0.01167
 61 H     0.00884    0.02156   -0.01084
 62 H     0.00573    0.01428   -0.00662
 63 H    -0.01070   -0.03246   -0.08223
 64 H     0.00384   -0.04400    0.00881
 65 O     0.00215    0.00722    0.01542
 66 O    -0.01800   -0.09859   -0.18209
 67 O    -0.00189    0.01014    0.00921
 68 O    -0.02158    0.05562   -0.04023
 69 O    -0.02018   -0.00506    0.01341
 70 O     0.01415   -0.02236    0.01510
 71 O     0.02503   -0.01629   -0.00213
 72 O    -0.02849    0.02733    0.01717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190978    1.494627   14.207098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464835    3.710832   14.200974    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744477    1.492277   14.205783    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025458    3.713993   14.207759    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330878    4.455785   16.294512    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043925    2.234105   16.324093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743354    4.425472   16.418138    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483901    2.251406   16.358061    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745293    5.918161   14.218404    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032011    8.158667   14.192157    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313061    5.933197   14.200229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600875    8.164227   14.191224    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612491    6.686968   16.289693    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325476    8.911034   16.291714    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038068    6.681275   16.288932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309144    1.489250   14.201305    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602954    3.710454   14.196911    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183277    4.459521   16.293375    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613701    2.228996   16.285261    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178795    5.933378   14.196022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462584    8.156891   14.187577    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753256    8.907345   16.272491    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465239    6.685984   16.292435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189309    8.916914   16.274806    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289207    1.232375   20.058522    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142148    2.091043   19.052673    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828995    2.129084   20.831759    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851745    4.257612   19.856584    ( 0.0000,  0.0000,  0.0000)
  52 H      3.645590    3.883214   18.067570    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641265    3.563774   20.083820    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943393    4.684794   19.027838    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476790    1.323344   20.731980    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218036    3.369132   20.084630    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433004    5.900208   20.799920    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735305    6.648980   20.968368    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801741    8.695804   20.039594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993733    8.774757   19.010433    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617705    7.854704   20.433533    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974426    8.481344   18.968496    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703889    5.647403   20.367814    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601317    7.220153   20.549454    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464093    2.109168   19.989821    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818231    4.180279   19.541342    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103589    8.693324   19.927812    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848878    2.212158   21.017753    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033274    6.773039   21.076614    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822095    8.719984   19.984140    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122225    4.457135   19.976486    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121447    6.413707   20.838966    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:08  -5.70   +inf  -265.931482    2             
iter:   2  12:10:11  -5.34  -3.66  -265.931313    2             
iter:   3  12:11:15  -6.18  -3.78  -265.930303    2             
iter:   4  12:12:18  -7.23  -4.61  -265.930317    2             
iter:   5  12:13:21  -7.73  -4.82  -265.930331    2             

Converged after 5 iterations.

Dipole moment: (28.990085, 27.062981, -0.610294) |e|*Ang

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

Kinetic:       -618.857026
Potential:     +464.294883
External:        +0.000000
XC:            -122.020578
Entropy (-ST):   -0.553405
Local:          +10.929093
--------------------------
Free energy:   -266.207033
Extrapolated:  -265.930331

Fermi level: -2.82291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09510    0.23458
  0   295     -3.00070    0.21386
  0   296     -2.98660    0.20928
  0   297     -2.84975    0.14167

  1   294     -3.17051    0.24250
  1   295     -3.10006    0.23528
  1   296     -3.05332    0.22730
  1   297     -2.93200    0.18714



Forces in eV/Ang:
  0 Cu    0.00276    0.00443    0.03851
  1 Cu    0.00281   -0.00394    0.04823
  2 Cu   -0.01113   -0.00162    0.04374
  3 Cu   -0.00153   -0.00147    0.05115
  4 Cu    0.01535   -0.00591   -0.00193
  5 Cu    0.01153    0.01234   -0.01179
  6 Cu    0.00562    0.01163   -0.00607
  7 Cu    0.00153    0.00883   -0.00332
  8 Cu   -0.00704    0.00106   -0.00490
  9 Cu    0.00075    0.00124    0.01158
 10 Cu    0.00125   -0.00056   -0.00153
 11 Cu   -0.00247   -0.00042    0.00435
 12 Cu   -0.00972    0.00261    0.01232
 13 Cu   -0.01525    0.00839    0.02744
 14 Cu    0.00570   -0.02322    0.03895
 15 Cu   -0.01695   -0.02465   -0.02231
 16 Cu   -0.00534    0.00460    0.04563
 17 Cu    0.00122    0.01232    0.03387
 18 Cu   -0.00016    0.00080    0.04960
 19 Cu    0.00476    0.00320    0.04483
 20 Cu    0.00919   -0.00691   -0.02042
 21 Cu    0.00131    0.00955   -0.00498
 22 Cu    0.00338    0.00535   -0.00822
 23 Cu   -0.00249    0.00024    0.00572
 24 Cu   -0.00193    0.00099    0.00537
 25 Cu   -0.00160    0.00195    0.00252
 26 Cu   -0.00227    0.00494    0.00176
 27 Cu   -0.00293    0.00088    0.00196
 28 Cu   -0.00338    0.00425    0.00204
 29 Cu   -0.00641   -0.00192    0.00723
 30 Cu    0.00910   -0.00103    0.04768
 31 Cu   -0.00029   -0.01089    0.02916
 32 Cu    0.01692    0.01998    0.03597
 33 Cu    0.00513    0.00104   -0.02303
 34 Cu   -0.00327    0.00411    0.00555
 35 Cu   -0.00451    0.00248    0.00136
 36 Cu   -0.00106    0.00048    0.00009
 37 Cu   -0.00452    0.00311    0.00286
 38 Cu    0.00610    0.00511    0.04995
 39 Cu   -0.00550    0.00084    0.04692
 40 Cu    0.00463   -0.00392   -0.02802
 41 Cu    0.01631   -0.02658   -0.01021
 42 Cu    0.02027    0.01198   -0.01392
 43 Cu   -0.00162    0.00236    0.00026
 44 Cu   -0.00114    0.00187    0.00513
 45 Cu   -0.00178   -0.00375    0.00538
 46 Cu   -0.00064   -0.00963    0.00621
 47 Cu   -0.00779   -0.00628    0.00293
 48 H    -0.01060    0.00774    0.00705
 49 H     0.00959    0.01017   -0.01537
 50 H    -0.02440    0.03924   -0.01492
 51 H    -0.01987   -0.04007   -0.14267
 52 H     0.18161    0.11580    0.28436
 53 H     0.02322   -0.00114   -0.00546
 54 H    -0.02718    0.00867   -0.01463
 55 H    -0.02050    0.03641   -0.01017
 56 H     0.01211   -0.06479   -0.09590
 57 H     0.00336   -0.01886    0.00068
 58 H     0.00500   -0.02342   -0.00406
 59 H     0.00647    0.00105    0.00291
 60 H     0.01572   -0.00058    0.01193
 61 H     0.00952    0.02143   -0.01104
 62 H     0.00576    0.01412   -0.00624
 63 H    -0.01080   -0.03174   -0.08204
 64 H     0.00401   -0.04394    0.00918
 65 O     0.00360    0.00630    0.01838
 66 O    -0.01501   -0.09472   -0.17348
 67 O     0.00039    0.00960    0.01004
 68 O    -0.01948    0.05870   -0.04077
 69 O    -0.02163   -0.00433    0.01322
 70 O     0.01194   -0.01817    0.01356
 71 O     0.02321   -0.01618    0.00190
 72 O    -0.02965    0.03917    0.01934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190977    1.494635   14.207101    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464831    3.710834   14.200980    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744476    1.492281   14.205785    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025456    3.713994   14.207756    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330870    4.455797   16.294517    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043907    2.234128   16.324135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743361    4.425472   16.418136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483897    2.251413   16.358083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745289    5.918162   14.218413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032008    8.158673   14.192160    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313058    5.933203   14.200231    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600872    8.164237   14.191225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612484    6.686980   16.289692    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325470    8.911047   16.291713    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038061    6.681284   16.288935    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309137    1.489259   14.201315    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602946    3.710456   14.196909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183261    4.459534   16.293358    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613697    2.229006   16.285260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178792    5.933385   14.196020    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462582    8.156900   14.187579    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753252    8.907347   16.272494    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465231    6.685987   16.292432    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189303    8.916921   16.274807    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289202    1.232378   20.058528    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142147    2.091049   19.052662    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828985    2.129096   20.831762    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851754    4.257580   19.856506    ( 0.0000,  0.0000,  0.0000)
  52 H      3.645754    3.883087   18.067569    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641281    3.563778   20.083816    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943367    4.684802   19.027822    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476784    1.323351   20.731984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218048    3.369100   20.084638    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433008    5.900190   20.799919    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735306    6.648960   20.968361    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801742    8.695805   20.039597    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993749    8.774756   19.010447    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617706    7.854711   20.433531    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974429    8.481353   18.968492    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703860    5.647341   20.367756    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601328    7.220094   20.549474    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464108    2.109172   19.989840    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818247    4.180211   19.541280    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103585    8.693329   19.927826    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848882    2.212174   21.017741    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033249    6.773043   21.076625    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822105    8.719948   19.984153    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122230    4.457123   19.976495    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121434    6.413758   20.838980    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:15:14  -6.37   +inf  -265.930639    2             
iter:   2  12:16:17  -6.00  -4.01  -265.930644    2             
iter:   3  12:17:21  -6.95  -4.07  -265.930400    2             
iter:   4  12:18:24  -7.93  -5.16  -265.930397    2             

Converged after 4 iterations.

Dipole moment: (28.992383, 27.062854, -0.610221) |e|*Ang

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

Kinetic:       -618.856399
Potential:     +464.293621
External:        +0.000000
XC:            -122.019560
Entropy (-ST):   -0.553406
Local:          +10.928644
--------------------------
Free energy:   -266.207100
Extrapolated:  -265.930397

Fermi level: -2.82294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09513    0.23458
  0   295     -3.00074    0.21386
  0   296     -2.98664    0.20928
  0   297     -2.84978    0.14168

  1   294     -3.17054    0.24250
  1   295     -3.10009    0.23528
  1   296     -3.05335    0.22730
  1   297     -2.93201    0.18713



Forces in eV/Ang:
  0 Cu    0.00278    0.00449    0.03855
  1 Cu    0.00278   -0.00391    0.04823
  2 Cu   -0.01108   -0.00155    0.04372
  3 Cu   -0.00148   -0.00144    0.05113
  4 Cu    0.01541   -0.00586   -0.00269
  5 Cu    0.01163    0.01235   -0.01248
  6 Cu    0.00552    0.01167   -0.00672
  7 Cu    0.00149    0.00884   -0.00399
  8 Cu   -0.00719    0.00117   -0.00501
  9 Cu    0.00066    0.00139    0.01150
 10 Cu    0.00130   -0.00046   -0.00196
 11 Cu   -0.00230   -0.00029    0.00420
 12 Cu   -0.00958    0.00258    0.01134
 13 Cu   -0.01534    0.00837    0.02730
 14 Cu    0.00526   -0.02342    0.03895
 15 Cu   -0.01699   -0.02429   -0.02203
 16 Cu   -0.00540    0.00453    0.04570
 17 Cu    0.00119    0.01224    0.03392
 18 Cu   -0.00013    0.00073    0.04967
 19 Cu    0.00472    0.00315    0.04494
 20 Cu    0.00906   -0.00697   -0.02099
 21 Cu    0.00125    0.00957   -0.00560
 22 Cu    0.00331    0.00535   -0.00882
 23 Cu   -0.00245    0.00007    0.00534
 24 Cu   -0.00178    0.00089    0.00476
 25 Cu   -0.00149    0.00176    0.00236
 26 Cu   -0.00229    0.00482    0.00142
 27 Cu   -0.00301    0.00072    0.00154
 28 Cu   -0.00343    0.00402    0.00241
 29 Cu   -0.00624   -0.00189    0.00742
 30 Cu    0.00903   -0.00095    0.04769
 31 Cu   -0.00032   -0.01085    0.02914
 32 Cu    0.01685    0.02000    0.03537
 33 Cu    0.00516    0.00108   -0.02372
 34 Cu   -0.00314    0.00422    0.00529
 35 Cu   -0.00453    0.00257    0.00155
 36 Cu   -0.00083    0.00022   -0.00048
 37 Cu   -0.00423    0.00332    0.00202
 38 Cu    0.00612    0.00505    0.04999
 39 Cu   -0.00543    0.00079    0.04701
 40 Cu    0.00468   -0.00397   -0.02858
 41 Cu    0.01637   -0.02662   -0.01082
 42 Cu    0.02039    0.01200   -0.01461
 43 Cu   -0.00171    0.00218    0.00022
 44 Cu   -0.00123    0.00173    0.00456
 45 Cu   -0.00159   -0.00371    0.00623
 46 Cu   -0.00062   -0.00989    0.00607
 47 Cu   -0.00785   -0.00620    0.00287
 48 H    -0.01032    0.00713    0.00719
 49 H     0.01004    0.01007   -0.01416
 50 H    -0.02381    0.03896   -0.01500
 51 H    -0.01966   -0.04045   -0.14330
 52 H     0.18156    0.11570    0.28469
 53 H     0.02299   -0.00199   -0.00537
 54 H    -0.02701    0.00830   -0.01336
 55 H    -0.02034    0.03650   -0.01003
 56 H     0.01206   -0.06514   -0.09621
 57 H     0.00281   -0.01771    0.00115
 58 H     0.00402   -0.02312   -0.00407
 59 H     0.00687    0.00095    0.00304
 60 H     0.01593   -0.00069    0.01220
 61 H     0.00928    0.02161   -0.01092
 62 H     0.00573    0.01433   -0.00559
 63 H    -0.00858   -0.02738   -0.07967
 64 H     0.00188   -0.04026    0.00805
 65 O     0.00323    0.00581    0.01663
 66 O    -0.01701   -0.09563   -0.17679
 67 O    -0.00108    0.00949    0.00958
 68 O    -0.02066    0.05718   -0.04058
 69 O    -0.02144   -0.00495    0.01320
 70 O     0.01304   -0.01912    0.01374
 71 O     0.02371   -0.01625    0.00000
 72 O    -0.02984    0.03427    0.01773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190974    1.494647   14.207106    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464826    3.710838   14.200988    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744475    1.492287   14.205788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025453    3.713995   14.207751    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330857    4.455815   16.294524    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043879    2.234162   16.324197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743373    4.425470   16.418133    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483892    2.251423   16.358116    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745283    5.918165   14.218426    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.032004    8.158682   14.192164    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313053    5.933211   14.200234    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600868    8.164252   14.191227    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612475    6.686999   16.289689    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325462    8.911066   16.291712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038050    6.681298   16.288939    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309126    1.489272   14.201329    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602935    3.710461   14.196906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183238    4.459553   16.293330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613692    2.229021   16.285256    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178788    5.933395   14.196017    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462579    8.156912   14.187582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753247    8.907351   16.272497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465220    6.685992   16.292427    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189294    8.916933   16.274809    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289194    1.232382   20.058537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142147    2.091058   19.052648    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828971    2.129113   20.831766    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851768    4.257531   19.856389    ( 0.0000,  0.0000,  0.0000)
  52 H      3.646001    3.882896   18.067569    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641305    3.563782   20.083810    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943327    4.684813   19.027798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476775    1.323363   20.731989    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218065    3.369052   20.084650    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433014    5.900162   20.799918    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735307    6.648928   20.968351    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801744    8.695805   20.039601    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993772    8.774756   19.010468    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617706    7.854720   20.433528    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974434    8.481365   18.968487    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703817    5.647253   20.367670    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601343    7.220009   20.549503    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464130    2.109178   19.989867    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818269    4.180109   19.541188    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103578    8.693338   19.927846    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848886    2.212198   21.017723    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033211    6.773048   21.076642    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822119    8.719894   19.984172    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122236    4.457104   19.976506    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121414    6.413836   20.839001    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:20:12  -7.42   +inf  -265.930493    2             
iter:   2  12:21:16  -8.23  -5.09  -265.930490    2             
iter:   3  12:22:19  -9.03  -5.07  -265.930492    2             

Converged after 3 iterations.

Dipole moment: (28.995806, 27.062572, -0.609977) |e|*Ang

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

Kinetic:       -618.873023
Potential:     +464.307905
External:        +0.000000
XC:            -122.016875
Entropy (-ST):   -0.553412
Local:          +10.928208
--------------------------
Free energy:   -266.207198
Extrapolated:  -265.930492

Fermi level: -2.82292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09514    0.23458
  0   295     -3.00073    0.21387
  0   296     -2.98662    0.20928
  0   297     -2.84979    0.14169

  1   294     -3.17055    0.24250
  1   295     -3.10007    0.23528
  1   296     -3.05333    0.22730
  1   297     -2.93198    0.18712



Forces in eV/Ang:
  0 Cu    0.00280    0.00455    0.03750
  1 Cu    0.00282   -0.00332    0.04727
  2 Cu   -0.01113   -0.00151    0.04279
  3 Cu   -0.00148   -0.00084    0.05022
  4 Cu    0.01539   -0.00534   -0.00227
  5 Cu    0.01159    0.01282   -0.01206
  6 Cu    0.00552    0.01220   -0.00646
  7 Cu    0.00150    0.00929   -0.00362
  8 Cu   -0.00690    0.00141   -0.00534
  9 Cu    0.00098    0.00161    0.01094
 10 Cu    0.00131   -0.00014   -0.00185
 11 Cu   -0.00251   -0.00001    0.00406
 12 Cu   -0.00997    0.00254    0.01151
 13 Cu   -0.01510    0.00891    0.02651
 14 Cu    0.00584   -0.02307    0.03805
 15 Cu   -0.01664   -0.02426   -0.02318
 16 Cu   -0.00540    0.00447    0.04475
 17 Cu    0.00117    0.01169    0.03295
 18 Cu   -0.00011    0.00064    0.04870
 19 Cu    0.00477    0.00257    0.04386
 20 Cu    0.00911   -0.00748   -0.02065
 21 Cu    0.00128    0.00910   -0.00520
 22 Cu    0.00331    0.00492   -0.00856
 23 Cu   -0.00233   -0.00020    0.00540
 24 Cu   -0.00201    0.00052    0.00516
 25 Cu   -0.00174    0.00142    0.00228
 26 Cu   -0.00230    0.00445    0.00153
 27 Cu   -0.00297    0.00022    0.00115
 28 Cu   -0.00347    0.00399    0.00136
 29 Cu   -0.00634   -0.00257    0.00643
 30 Cu    0.00906   -0.00090    0.04669
 31 Cu   -0.00035   -0.01024    0.02824
 32 Cu    0.01687    0.02047    0.03570
 33 Cu    0.00516    0.00162   -0.02335
 34 Cu   -0.00340    0.00450    0.00507
 35 Cu   -0.00457    0.00291    0.00089
 36 Cu   -0.00107    0.00055   -0.00072
 37 Cu   -0.00474    0.00362    0.00194
 38 Cu    0.00610    0.00500    0.04905
 39 Cu   -0.00546    0.00022    0.04598
 40 Cu    0.00464   -0.00446   -0.02821
 41 Cu    0.01636   -0.02712   -0.01030
 42 Cu    0.02035    0.01152   -0.01419
 43 Cu   -0.00152    0.00189    0.00004
 44 Cu   -0.00097    0.00141    0.00494
 45 Cu   -0.00174   -0.00389    0.00469
 46 Cu   -0.00047   -0.00994    0.00530
 47 Cu   -0.00763   -0.00658    0.00206
 48 H    -0.01020    0.00715    0.00739
 49 H     0.01077    0.01028   -0.01206
 50 H    -0.02293    0.03914   -0.01516
 51 H    -0.01997   -0.04066   -0.14350
 52 H     0.18162    0.11570    0.28460
 53 H     0.02258   -0.00279   -0.00511
 54 H    -0.02686    0.00787   -0.01138
 55 H    -0.02021    0.03689   -0.00994
 56 H     0.01244   -0.06581   -0.09597
 57 H     0.00192   -0.01591    0.00182
 58 H     0.00325   -0.02307   -0.00407
 59 H     0.00708    0.00088    0.00306
 60 H     0.01594   -0.00072    0.01226
 61 H     0.00926    0.02161   -0.01082
 62 H     0.00596    0.01453   -0.00457
 63 H    -0.00540   -0.02124   -0.07610
 64 H    -0.00072   -0.03612    0.00681
 65 O     0.00244    0.00687    0.01627
 66 O    -0.01715   -0.09500   -0.17554
 67 O     0.00019    0.00914    0.00908
 68 O    -0.02125    0.05863   -0.04087
 69 O    -0.01970   -0.00687    0.01293
 70 O     0.01178   -0.01766    0.01299
 71 O     0.02391   -0.01497   -0.00033
 72 O    -0.03056    0.02800    0.01672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190970    1.494664   14.207112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464818    3.710843   14.200999    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744474    1.492296   14.205792    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025450    3.713997   14.207745    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330839    4.455840   16.294534    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043842    2.234208   16.324280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743388    4.425469   16.418127    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483886    2.251437   16.358158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745275    5.918167   14.218443    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031999    8.158694   14.192170    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313046    5.933221   14.200239    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600863    8.164272   14.191229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612462    6.687024   16.289684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325450    8.911092   16.291709    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038036    6.681316   16.288943    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309110    1.489289   14.201348    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602920    3.710467   14.196901    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183206    4.459579   16.293292    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613684    2.229042   16.285252    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178782    5.933407   14.196013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462574    8.156928   14.187586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753239    8.907356   16.272501    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465206    6.685998   16.292419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189282    8.916947   16.274811    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289183    1.232388   20.058550    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142147    2.091069   19.052631    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828953    2.129137   20.831771    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851786    4.257465   19.856232    ( 0.0000,  0.0000,  0.0000)
  52 H      3.646331    3.882641   18.067568    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641336    3.563787   20.083803    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943274    4.684828   19.027770    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476763    1.323378   20.731996    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218089    3.368987   20.084665    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433022    5.900127   20.799918    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735307    6.648886   20.968337    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801748    8.695805   20.039607    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993804    8.774755   19.010497    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617707    7.854734   20.433524    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974440    8.481382   18.968482    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703765    5.647143   20.367561    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601360    7.219900   20.549541    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464160    2.109187   19.989904    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818299    4.179974   19.541065    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103571    8.693348   19.927873    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848891    2.212232   21.017700    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033162    6.773054   21.076665    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822137    8.719823   19.984198    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122245    4.457081   19.976522    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121387    6.413934   20.839028    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:06  -6.63   +inf  -265.930676    2             
iter:   2  12:27:10  -7.65  -4.63  -265.930636    2             
iter:   3  12:28:13  -7.52  -4.93  -265.930627    2             

Converged after 3 iterations.

Dipole moment: (29.000616, 27.062463, -0.610880) |e|*Ang

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

Kinetic:       -618.863847
Potential:     +464.297500
External:        +0.000000
XC:            -122.015632
Entropy (-ST):   -0.553394
Local:          +10.928049
--------------------------
Free energy:   -266.207324
Extrapolated:  -265.930627

Fermi level: -2.82296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09517    0.23458
  0   295     -3.00077    0.21387
  0   296     -2.98664    0.20927
  0   297     -2.84980    0.14168

  1   294     -3.17055    0.24250
  1   295     -3.10013    0.23528
  1   296     -3.05338    0.22731
  1   297     -2.93211    0.18717



Forces in eV/Ang:
  0 Cu    0.00273    0.00445    0.04005
  1 Cu    0.00275   -0.00412    0.04962
  2 Cu   -0.01102   -0.00161    0.04504
  3 Cu   -0.00148   -0.00165    0.05246
  4 Cu    0.01540   -0.00597   -0.00225
  5 Cu    0.01164    0.01215   -0.01225
  6 Cu    0.00548    0.01153   -0.00632
  7 Cu    0.00153    0.00863   -0.00373
  8 Cu   -0.00739    0.00105   -0.00412
  9 Cu    0.00058    0.00137    0.01272
 10 Cu    0.00127   -0.00058   -0.00108
 11 Cu   -0.00227   -0.00035    0.00527
 12 Cu   -0.00930    0.00234    0.01338
 13 Cu   -0.01494    0.00771    0.02884
 14 Cu    0.00484   -0.02311    0.04119
 15 Cu   -0.01749   -0.02470   -0.02057
 16 Cu   -0.00541    0.00461    0.04713
 17 Cu    0.00123    0.01245    0.03534
 18 Cu   -0.00016    0.00085    0.05111
 19 Cu    0.00467    0.00335    0.04647
 20 Cu    0.00906   -0.00676   -0.02075
 21 Cu    0.00123    0.00978   -0.00521
 22 Cu    0.00330    0.00554   -0.00850
 23 Cu   -0.00249    0.00002    0.00588
 24 Cu   -0.00166    0.00090    0.00539
 25 Cu   -0.00122    0.00176    0.00293
 26 Cu   -0.00228    0.00478    0.00218
 27 Cu   -0.00290    0.00075    0.00382
 28 Cu   -0.00329    0.00408    0.00470
 29 Cu   -0.00611   -0.00182    0.00961
 30 Cu    0.00902   -0.00098    0.04907
 31 Cu   -0.00029   -0.01105    0.03049
 32 Cu    0.01678    0.01980    0.03570
 33 Cu    0.00518    0.00103   -0.02320
 34 Cu   -0.00286    0.00399    0.00595
 35 Cu   -0.00437    0.00251    0.00239
 36 Cu   -0.00075   -0.00011    0.00161
 37 Cu   -0.00397    0.00319    0.00454
 38 Cu    0.00616    0.00513    0.05136
 39 Cu   -0.00542    0.00098    0.04847
 40 Cu    0.00467   -0.00380   -0.02834
 41 Cu    0.01637   -0.02651   -0.01067
 42 Cu    0.02040    0.01219   -0.01420
 43 Cu   -0.00185    0.00209    0.00092
 44 Cu   -0.00132    0.00172    0.00515
 45 Cu   -0.00159   -0.00337    0.00872
 46 Cu   -0.00070   -0.00989    0.00834
 47 Cu   -0.00794   -0.00592    0.00528
 48 H    -0.00961    0.00618    0.00745
 49 H     0.01150    0.01019   -0.01024
 50 H    -0.02189    0.03892   -0.01541
 51 H    -0.01923   -0.04096   -0.14420
 52 H     0.18143    0.11580    0.28610
 53 H     0.02203   -0.00413   -0.00494
 54 H    -0.02643    0.00734   -0.00922
 55 H    -0.02006    0.03706   -0.00992
 56 H     0.01225   -0.06569   -0.09658
 57 H     0.00105   -0.01398    0.00245
 58 H     0.00173   -0.02283   -0.00423
 59 H     0.00798    0.00082    0.00303
 60 H     0.01598   -0.00078    0.01267
 61 H     0.00904    0.02171   -0.01079
 62 H     0.00603    0.01481   -0.00367
 63 H    -0.00161   -0.01395   -0.07184
 64 H    -0.00474   -0.02967    0.00454
 65 O     0.00141    0.00625    0.01241
 66 O    -0.01806   -0.09566   -0.18303
 67 O    -0.00123    0.00880    0.00742
 68 O    -0.02242    0.05722   -0.04046
 69 O    -0.01799   -0.00932    0.01189
 70 O     0.01186   -0.01712    0.01268
 71 O     0.02363   -0.01340   -0.00395
 72 O    -0.03119    0.01463    0.01349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190965    1.494685   14.207121    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464809    3.710849   14.201015    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744472    1.492306   14.205797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025445    3.714000   14.207738    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330818    4.455871   16.294547    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043795    2.234266   16.324386    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743407    4.425467   16.418121    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483878    2.251454   16.358213    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745265    5.918171   14.218465    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031992    8.158709   14.192177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313038    5.933234   14.200244    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600856    8.164297   14.191233    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612446    6.687056   16.289679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325436    8.911125   16.291708    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.038017    6.681339   16.288951    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309092    1.489311   14.201373    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602901    3.710474   14.196895    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183167    4.459611   16.293247    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613675    2.229068   16.285248    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178775    5.933423   14.196008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462569    8.156949   14.187591    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753230    8.907362   16.272508    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465188    6.686006   16.292412    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189268    8.916966   16.274816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289171    1.232394   20.058567    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142149    2.091083   19.052613    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828931    2.129166   20.831778    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851809    4.257382   19.856035    ( 0.0000,  0.0000,  0.0000)
  52 H      3.646745    3.882319   18.067566    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641373    3.563791   20.083794    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943209    4.684845   19.027738    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476749    1.323397   20.732005    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218119    3.368905   20.084685    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433029    5.900087   20.799918    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735305    6.648833   20.968320    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801753    8.695805   20.039613    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993843    8.774754   19.010534    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617707    7.854750   20.433520    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974447    8.481403   18.968477    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703705    5.647016   20.367430    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601375    7.219774   20.549585    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464195    2.109197   19.989946    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818336    4.179805   19.540906    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103560    8.693361   19.927905    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848896    2.212274   21.017670    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033103    6.773057   21.076692    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822158    8.719736   19.984228    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122256    4.457054   19.976538    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121351    6.414041   20.839057    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:32:12  -5.56   +inf  -265.932501    2             
iter:   2  12:33:15  -5.19  -3.59  -265.932206    2             
iter:   3  12:34:18  -6.03  -3.69  -265.930768    2             
iter:   4  12:35:22  -6.99  -4.62  -265.930767    2             
iter:   5  12:36:25  -8.04  -4.98  -265.930773    2             

Converged after 5 iterations.

Dipole moment: (29.006184, 27.062115, -0.610424) |e|*Ang

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

Kinetic:       -618.910959
Potential:     +464.338446
External:        +0.000000
XC:            -122.009797
Entropy (-ST):   -0.553398
Local:          +10.928235
--------------------------
Free energy:   -266.207472
Extrapolated:  -265.930773

Fermi level: -2.82288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09509    0.23458
  0   295     -3.00072    0.21387
  0   296     -2.98659    0.20928
  0   297     -2.84973    0.14168

  1   294     -3.17050    0.24250
  1   295     -3.10002    0.23528
  1   296     -3.05330    0.22731
  1   297     -2.93201    0.18715



Forces in eV/Ang:
  0 Cu    0.00277    0.00482    0.03913
  1 Cu    0.00277   -0.00367    0.04864
  2 Cu   -0.01102   -0.00123    0.04419
  3 Cu   -0.00144   -0.00120    0.05149
  4 Cu    0.01541   -0.00581   -0.00209
  5 Cu    0.01177    0.01253   -0.01184
  6 Cu    0.00539    0.01166   -0.00639
  7 Cu    0.00146    0.00898   -0.00332
  8 Cu   -0.00697    0.00075   -0.00511
  9 Cu    0.00101    0.00144    0.01116
 10 Cu    0.00135   -0.00081   -0.00184
 11 Cu   -0.00250   -0.00023    0.00409
 12 Cu   -0.00955    0.00259    0.01276
 13 Cu   -0.01474    0.00796    0.02720
 14 Cu    0.00522   -0.02263    0.03935
 15 Cu   -0.01717   -0.02473   -0.02212
 16 Cu   -0.00541    0.00419    0.04612
 17 Cu    0.00120    0.01199    0.03447
 18 Cu   -0.00013    0.00041    0.05009
 19 Cu    0.00469    0.00291    0.04555
 20 Cu    0.00889   -0.00695   -0.02020
 21 Cu    0.00116    0.00946   -0.00489
 22 Cu    0.00323    0.00519   -0.00835
 23 Cu   -0.00231    0.00036    0.00516
 24 Cu   -0.00198    0.00075    0.00497
 25 Cu   -0.00170    0.00200    0.00225
 26 Cu   -0.00238    0.00462    0.00167
 27 Cu   -0.00282    0.00067    0.00279
 28 Cu   -0.00335    0.00387    0.00284
 29 Cu   -0.00625   -0.00207    0.00783
 30 Cu    0.00899   -0.00060    0.04824
 31 Cu   -0.00035   -0.01058    0.02946
 32 Cu    0.01670    0.02023    0.03600
 33 Cu    0.00523    0.00119   -0.02325
 34 Cu   -0.00338    0.00380    0.00509
 35 Cu   -0.00454    0.00268    0.00108
 36 Cu   -0.00084    0.00050    0.00118
 37 Cu   -0.00448    0.00316    0.00363
 38 Cu    0.00614    0.00473    0.05034
 39 Cu   -0.00541    0.00055    0.04753
 40 Cu    0.00474   -0.00396   -0.02784
 41 Cu    0.01644   -0.02666   -0.00990
 42 Cu    0.02053    0.01181   -0.01392
 43 Cu   -0.00155    0.00240    0.00019
 44 Cu   -0.00091    0.00159    0.00486
 45 Cu   -0.00177   -0.00386    0.00621
 46 Cu   -0.00062   -0.00965    0.00692
 47 Cu   -0.00773   -0.00657    0.00364
 48 H    -0.00946    0.00607    0.00763
 49 H     0.01261    0.01035   -0.00698
 50 H    -0.02047    0.03889   -0.01565
 51 H    -0.01987   -0.04094   -0.14400
 52 H     0.18104    0.11601    0.28592
 53 H     0.02131   -0.00534   -0.00461
 54 H    -0.02591    0.00671   -0.00614
 55 H    -0.01981    0.03748   -0.00971
 56 H     0.01264   -0.06630   -0.09624
 57 H    -0.00015   -0.01124    0.00345
 58 H     0.00052   -0.02267   -0.00422
 59 H     0.00819    0.00072    0.00309
 60 H     0.01594   -0.00083    0.01253
 61 H     0.00888    0.02161   -0.01061
 62 H     0.00624    0.01506   -0.00216
 63 H     0.00344   -0.00482   -0.06601
 64 H    -0.00881   -0.02333    0.00230
 65 O    -0.00068    0.00762    0.01004
 66 O    -0.01739   -0.09446   -0.17781
 67 O     0.00003    0.00852    0.00601
 68 O    -0.02451    0.05745   -0.04024
 69 O    -0.01407   -0.01235    0.01110
 70 O     0.01026   -0.01554    0.01221
 71 O     0.02491   -0.01047   -0.00705
 72 O    -0.03163   -0.00532    0.01014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190960    1.494710   14.207131    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464797    3.710857   14.201032    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744471    1.492319   14.205803    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025440    3.714003   14.207729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330792    4.455909   16.294563    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043740    2.234335   16.324514    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743430    4.425465   16.418114    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483868    2.251475   16.358279    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745253    5.918175   14.218492    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031984    8.158727   14.192185    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313028    5.933249   14.200251    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600847    8.164328   14.191237    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612427    6.687094   16.289675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325419    8.911164   16.291707    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037996    6.681367   16.288959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309069    1.489337   14.201403    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602878    3.710483   14.196888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183119    4.459650   16.293192    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613663    2.229098   16.285243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178766    5.933443   14.196002    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462562    8.156973   14.187597    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753219    8.907370   16.272516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465165    6.686015   16.292402    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189250    8.916988   16.274821    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289156    1.232400   20.058587    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142154    2.091101   19.052597    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828909    2.129200   20.831785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851837    4.257282   19.855796    ( 0.0000,  0.0000,  0.0000)
  52 H      3.647246    3.881929   18.067563    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641418    3.563794   20.083784    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943131    4.684865   19.027705    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476732    1.323422   20.732016    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218156    3.368806   20.084708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433035    5.900044   20.799921    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735301    6.648770   20.968299    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801761    8.695805   20.039622    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993891    8.774752   19.010579    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617707    7.854770   20.433514    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974457    8.481430   18.968474    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703643    5.646882   20.367284    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601385    7.219634   20.549633    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464235    2.109210   19.989992    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818379    4.179602   19.540713    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103548    8.693375   19.927941    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848899    2.212324   21.017635    ( 0.0000,  0.0000,  0.0000)
  69 O      0.033037    6.773055   21.076724    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822183    8.719635   19.984264    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122270    4.457026   19.976551    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121307    6.414138   20.839087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:39:08  -6.09   +inf  -265.931305    2             
iter:   2  12:40:11  -5.86  -3.92  -265.931282    2             
iter:   3  12:41:15  -6.69  -4.01  -265.930944    2             
iter:   4  12:42:18  -7.32  -4.95  -265.930940    2             
iter:   5  12:43:21  -8.08  -5.27  -265.930945    2             

Converged after 5 iterations.

Dipole moment: (29.012656, 27.061613, -0.610275) |e|*Ang

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

Kinetic:       -618.899171
Potential:     +464.325485
External:        +0.000000
XC:            -122.008919
Entropy (-ST):   -0.553399
Local:          +10.928359
--------------------------
Free energy:   -266.207645
Extrapolated:  -265.930945

Fermi level: -2.82270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09490    0.23458
  0   295     -3.00055    0.21388
  0   296     -2.98641    0.20928
  0   297     -2.84956    0.14169

  1   294     -3.17032    0.24250
  1   295     -3.09984    0.23528
  1   296     -3.05311    0.22730
  1   297     -2.93186    0.18717



Forces in eV/Ang:
  0 Cu    0.00275    0.00461    0.03941
  1 Cu    0.00275   -0.00380    0.04899
  2 Cu   -0.01100   -0.00144    0.04452
  3 Cu   -0.00143   -0.00136    0.05184
  4 Cu    0.01537   -0.00584   -0.00230
  5 Cu    0.01169    0.01243   -0.01214
  6 Cu    0.00542    0.01158   -0.00653
  7 Cu    0.00151    0.00889   -0.00361
  8 Cu   -0.00714    0.00094   -0.00476
  9 Cu    0.00075    0.00143    0.01169
 10 Cu    0.00125   -0.00055   -0.00146
 11 Cu   -0.00233   -0.00027    0.00451
 12 Cu   -0.00927    0.00239    0.01240
 13 Cu   -0.01466    0.00764    0.02711
 14 Cu    0.00481   -0.02273    0.03895
 15 Cu   -0.01745   -0.02467   -0.02223
 16 Cu   -0.00543    0.00441    0.04645
 17 Cu    0.00121    0.01214    0.03475
 18 Cu   -0.00014    0.00063    0.05041
 19 Cu    0.00467    0.00305    0.04581
 20 Cu    0.00895   -0.00692   -0.02058
 21 Cu    0.00115    0.00963   -0.00519
 22 Cu    0.00325    0.00537   -0.00855
 23 Cu   -0.00241    0.00018    0.00517
 24 Cu   -0.00179    0.00074    0.00493
 25 Cu   -0.00142    0.00183    0.00239
 26 Cu   -0.00231    0.00457    0.00169
 27 Cu   -0.00283    0.00058    0.00276
 28 Cu   -0.00336    0.00396    0.00327
 29 Cu   -0.00609   -0.00192    0.00812
 30 Cu    0.00898   -0.00081    0.04849
 31 Cu   -0.00034   -0.01075    0.02983
 32 Cu    0.01671    0.02014    0.03584
 33 Cu    0.00522    0.00117   -0.02334
 34 Cu   -0.00312    0.00399    0.00534
 35 Cu   -0.00440    0.00267    0.00159
 36 Cu   -0.00070    0.00009    0.00087
 37 Cu   -0.00423    0.00319    0.00352
 38 Cu    0.00617    0.00495    0.05066
 39 Cu   -0.00539    0.00070    0.04782
 40 Cu    0.00471   -0.00391   -0.02819
 41 Cu    0.01640   -0.02668   -0.01032
 42 Cu    0.02049    0.01197   -0.01419
 43 Cu   -0.00171    0.00219    0.00037
 44 Cu   -0.00117    0.00156    0.00479
 45 Cu   -0.00171   -0.00353    0.00689
 46 Cu   -0.00070   -0.00973    0.00707
 47 Cu   -0.00779   -0.00622    0.00390
 48 H    -0.00889    0.00523    0.00774
 49 H     0.01351    0.01037   -0.00456
 50 H    -0.01919    0.03874   -0.01595
 51 H    -0.01972   -0.04118   -0.14445
 52 H     0.18065    0.11619    0.28662
 53 H     0.02062   -0.00680   -0.00436
 54 H    -0.02543    0.00612   -0.00352
 55 H    -0.01961    0.03775   -0.00965
 56 H     0.01271   -0.06656   -0.09661
 57 H    -0.00121   -0.00886    0.00429
 58 H    -0.00109   -0.02239   -0.00432
 59 H     0.00898    0.00061    0.00306
 60 H     0.01596   -0.00090    0.01269
 61 H     0.00864    0.02164   -0.01053
 62 H     0.00638    0.01533   -0.00100
 63 H     0.00805    0.00387   -0.06081
 64 H    -0.01332   -0.01612   -0.00025
 65 O    -0.00220    0.00772    0.00655
 66 O    -0.01772   -0.09415   -0.17799
 67 O    -0.00062    0.00814    0.00442
 68 O    -0.02601    0.05666   -0.03995
 69 O    -0.01149   -0.01542    0.01007
 70 O     0.00972   -0.01451    0.01207
 71 O     0.02503   -0.00837   -0.01049
 72 O    -0.03220   -0.02200    0.00672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190953    1.494739   14.207144    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464784    3.710866   14.201053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744468    1.492333   14.205810    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025434    3.714007   14.207718    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330762    4.455953   16.294582    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043674    2.234415   16.324663    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743456    4.425464   16.418105    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483856    2.251499   16.358357    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745238    5.918180   14.218523    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031974    8.158748   14.192195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313016    5.933268   14.200258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600837    8.164363   14.191242    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612405    6.687139   16.289669    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325399    8.911209   16.291706    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037970    6.681399   16.288970    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309042    1.489368   14.201437    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602851    3.710494   14.196880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.183063    4.459695   16.293129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613650    2.229134   16.285239    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178756    5.933465   14.195996    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462554    8.157002   14.187604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753205    8.907379   16.272526    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465139    6.686026   16.292392    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189229    8.917014   16.274829    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289140    1.232406   20.058610    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142161    2.091121   19.052585    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828886    2.129241   20.831792    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851870    4.257165   19.855515    ( 0.0000,  0.0000,  0.0000)
  52 H      3.647833    3.881473   18.067560    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641468    3.563793   20.083774    ( 0.0000,  0.0000,  0.0000)
  54 H      0.943040    4.684887   19.027674    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476713    1.323451   20.732029    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218199    3.368689   20.084735    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433040    5.900000   20.799926    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735291    6.648697   20.968275    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801771    8.695805   20.039632    ( 0.0000,  0.0000,  0.0000)
  60 H      3.993947    8.774750   19.010632    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617707    7.854793   20.433508    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974469    8.481462   18.968474    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703583    5.646748   20.367127    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601385    7.219490   20.549683    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464279    2.109227   19.990037    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818430    4.179366   19.540487    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103534    8.693391   19.927979    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848898    2.212381   21.017594    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032968    6.773045   21.076758    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822209    8.719519   19.984305    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122287    4.457000   19.976559    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121253    6.414208   20.839113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:45:02  -6.00   +inf  -265.931654    2             
iter:   2  12:46:06  -5.71  -3.86  -265.931612    2             
iter:   3  12:47:09  -6.57  -3.93  -265.931144    2             
iter:   4  12:48:12  -7.34  -5.02  -265.931139    2             
iter:   5  12:49:16  -8.12  -5.31  -265.931142    2             

Converged after 5 iterations.

Dipole moment: (29.019610, 27.061035, -0.610134) |e|*Ang

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

Kinetic:       -618.902879
Potential:     +464.326852
External:        +0.000000
XC:            -122.006925
Entropy (-ST):   -0.553397
Local:          +10.928509
--------------------------
Free energy:   -266.207840
Extrapolated:  -265.931142

Fermi level: -2.82261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09480    0.23458
  0   295     -3.00047    0.21388
  0   296     -2.98632    0.20929
  0   297     -2.84948    0.14169

  1   294     -3.17023    0.24250
  1   295     -3.09973    0.23528
  1   296     -3.05302    0.22730
  1   297     -2.93177    0.18717



Forces in eV/Ang:
  0 Cu    0.00275    0.00472    0.03931
  1 Cu    0.00275   -0.00373    0.04885
  2 Cu   -0.01098   -0.00134    0.04439
  3 Cu   -0.00141   -0.00127    0.05170
  4 Cu    0.01533   -0.00581   -0.00221
  5 Cu    0.01173    0.01253   -0.01200
  6 Cu    0.00538    0.01158   -0.00657
  7 Cu    0.00150    0.00896   -0.00347
  8 Cu   -0.00703    0.00075   -0.00502
  9 Cu    0.00088    0.00144    0.01126
 10 Cu    0.00123   -0.00069   -0.00160
 11 Cu   -0.00239   -0.00025    0.00428
 12 Cu   -0.00928    0.00235    0.01249
 13 Cu   -0.01443    0.00750    0.02671
 14 Cu    0.00478   -0.02250    0.03876
 15 Cu   -0.01749   -0.02479   -0.02261
 16 Cu   -0.00544    0.00429    0.04637
 17 Cu    0.00120    0.01205    0.03466
 18 Cu   -0.00013    0.00052    0.05031
 19 Cu    0.00466    0.00296    0.04572
 20 Cu    0.00889   -0.00691   -0.02040
 21 Cu    0.00111    0.00958   -0.00507
 22 Cu    0.00323    0.00530   -0.00852
 23 Cu   -0.00237    0.00031    0.00489
 24 Cu   -0.00187    0.00069    0.00477
 25 Cu   -0.00149    0.00192    0.00218
 26 Cu   -0.00230    0.00449    0.00155
 27 Cu   -0.00273    0.00057    0.00275
 28 Cu   -0.00332    0.00388    0.00309
 29 Cu   -0.00609   -0.00197    0.00787
 30 Cu    0.00896   -0.00071    0.04838
 31 Cu   -0.00035   -0.01065    0.02970
 32 Cu    0.01665    0.02026    0.03597
 33 Cu    0.00525    0.00122   -0.02331
 34 Cu   -0.00320    0.00382    0.00506
 35 Cu   -0.00439    0.00271    0.00120
 36 Cu   -0.00065    0.00015    0.00113
 37 Cu   -0.00433    0.00312    0.00362
 38 Cu    0.00617    0.00485    0.05052
 39 Cu   -0.00538    0.00062    0.04771
 40 Cu    0.00473   -0.00390   -0.02803
 41 Cu    0.01642   -0.02668   -0.01005
 42 Cu    0.02054    0.01187   -0.01407
 43 Cu   -0.00164    0.00231    0.00016
 44 Cu   -0.00108    0.00152    0.00468
 45 Cu   -0.00182   -0.00358    0.00649
 46 Cu   -0.00071   -0.00960    0.00692
 47 Cu   -0.00770   -0.00638    0.00370
 48 H    -0.00855    0.00480    0.00791
 49 H     0.01449    0.01047   -0.00182
 50 H    -0.01792    0.03870   -0.01622
 51 H    -0.01986   -0.04143   -0.14486
 52 H     0.18024    0.11640    0.28743
 53 H     0.02001   -0.00803   -0.00408
 54 H    -0.02501    0.00554   -0.00082
 55 H    -0.01939    0.03813   -0.00950
 56 H     0.01289   -0.06699   -0.09684
 57 H    -0.00229   -0.00648    0.00519
 58 H    -0.00242   -0.02220   -0.00434
 59 H     0.00943    0.00046    0.00312
 60 H     0.01600   -0.00097    0.01265
 61 H     0.00844    0.02163   -0.01038
 62 H     0.00654    0.01560    0.00028
 63 H     0.01251    0.01208   -0.05578
 64 H    -0.01739   -0.00982   -0.00247
 65 O    -0.00394    0.00842    0.00379
 66 O    -0.01811   -0.09402   -0.17832
 67 O    -0.00030    0.00784    0.00313
 68 O    -0.02778    0.05643   -0.03970
 69 O    -0.00849   -0.01829    0.00925
 70 O     0.00881   -0.01315    0.01177
 71 O     0.02570   -0.00610   -0.01351
 72 O    -0.03272   -0.03862    0.00363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190945    1.494776   14.207159    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464767    3.710877   14.201079    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744466    1.492351   14.205820    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025426    3.714012   14.207704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330725    4.456009   16.294606    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043592    2.234518   16.324852    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743488    4.425463   16.418092    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483841    2.251529   16.358455    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745220    5.918187   14.218561    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031962    8.158774   14.192207    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.313000    5.933292   14.200268    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600825    8.164408   14.191248    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612377    6.687196   16.289663    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325373    8.911268   16.291705    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037938    6.681441   16.288983    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309008    1.489407   14.201481    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602816    3.710508   14.196869    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182992    4.459753   16.293048    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613633    2.229180   16.285234    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178743    5.933495   14.195987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462545    8.157038   14.187613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753188    8.907390   16.272538    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465106    6.686040   16.292378    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189203    8.917048   16.274838    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289121    1.232412   20.058641    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142175    2.091148   19.052579    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828861    2.129292   20.831801    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851912    4.257015   19.855156    ( 0.0000,  0.0000,  0.0000)
  52 H      3.648581    3.880889   18.067555    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641529    3.563787   20.083761    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942926    4.684912   19.027646    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476689    1.323490   20.732046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218255    3.368540   20.084768    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433041    5.899953   20.799936    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735273    6.648604   20.968243    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801787    8.695804   20.039644    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994018    8.774746   19.010699    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617706    7.854823   20.433500    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974484    8.481503   18.968478    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703524    5.646612   20.366948    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601368    7.219332   20.549738    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464328    2.109249   19.990085    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818494    4.179067   19.540196    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103517    8.693410   19.928022    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848889    2.212453   21.017543    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032890    6.773022   21.076798    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822238    8.719376   19.984356    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122311    4.456975   19.976556    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121182    6.414235   20.839134    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:05  -6.06   +inf  -265.931731    2             
iter:   2  12:52:09  -5.89  -3.94  -265.931714    2             
iter:   3  12:53:12  -6.72  -4.02  -265.931392    2             
iter:   4  12:54:16  -7.25  -4.97  -265.931387    2             
iter:   5  12:55:19  -8.10  -5.30  -265.931389    2             

Converged after 5 iterations.

Dipole moment: (29.027728, 27.060208, -0.609904) |e|*Ang

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

Kinetic:       -618.913894
Potential:     +464.334422
External:        +0.000000
XC:            -122.003958
Entropy (-ST):   -0.553395
Local:          +10.928738
--------------------------
Free energy:   -266.208086
Extrapolated:  -265.931389

Fermi level: -2.82239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09458    0.23458
  0   295     -3.00028    0.21389
  0   296     -2.98612    0.20929
  0   297     -2.84927    0.14170

  1   294     -3.17001    0.24250
  1   295     -3.09951    0.23527
  1   296     -3.05280    0.22731
  1   297     -2.93158    0.18719



Forces in eV/Ang:
  0 Cu    0.00275    0.00468    0.03941
  1 Cu    0.00274   -0.00370    0.04894
  2 Cu   -0.01095   -0.00138    0.04451
  3 Cu   -0.00139   -0.00124    0.05182
  4 Cu    0.01529   -0.00577   -0.00219
  5 Cu    0.01171    0.01258   -0.01202
  6 Cu    0.00536    0.01156   -0.00661
  7 Cu    0.00152    0.00899   -0.00348
  8 Cu   -0.00705    0.00075   -0.00491
  9 Cu    0.00085    0.00146    0.01137
 10 Cu    0.00118   -0.00061   -0.00142
 11 Cu   -0.00235   -0.00024    0.00445
 12 Cu   -0.00914    0.00222    0.01230
 13 Cu   -0.01421    0.00719    0.02628
 14 Cu    0.00450   -0.02231    0.03826
 15 Cu   -0.01765   -0.02485   -0.02302
 16 Cu   -0.00546    0.00433    0.04644
 17 Cu    0.00120    0.01202    0.03474
 18 Cu   -0.00013    0.00057    0.05036
 19 Cu    0.00465    0.00292    0.04579
 20 Cu    0.00888   -0.00692   -0.02045
 21 Cu    0.00106    0.00961   -0.00509
 22 Cu    0.00321    0.00533   -0.00856
 23 Cu   -0.00238    0.00026    0.00478
 24 Cu   -0.00182    0.00061    0.00474
 25 Cu   -0.00140    0.00184    0.00222
 26 Cu   -0.00226    0.00437    0.00157
 27 Cu   -0.00268    0.00046    0.00281
 28 Cu   -0.00333    0.00384    0.00323
 29 Cu   -0.00599   -0.00196    0.00790
 30 Cu    0.00894   -0.00074    0.04846
 31 Cu   -0.00037   -0.01061    0.02981
 32 Cu    0.01661    0.02032    0.03601
 33 Cu    0.00526    0.00127   -0.02329
 34 Cu   -0.00312    0.00384    0.00505
 35 Cu   -0.00430    0.00274    0.00133
 36 Cu   -0.00052   -0.00003    0.00114
 37 Cu   -0.00426    0.00311    0.00366
 38 Cu    0.00618    0.00490    0.05057
 39 Cu   -0.00536    0.00059    0.04778
 40 Cu    0.00472   -0.00389   -0.02807
 41 Cu    0.01641   -0.02674   -0.01006
 42 Cu    0.02057    0.01186   -0.01409
 43 Cu   -0.00166    0.00221    0.00025
 44 Cu   -0.00115    0.00143    0.00466
 45 Cu   -0.00183   -0.00345    0.00668
 46 Cu   -0.00072   -0.00958    0.00699
 47 Cu   -0.00766   -0.00631    0.00381
 48 H    -0.00811    0.00422    0.00802
 49 H     0.01538    0.01056    0.00048
 50 H    -0.01677    0.03866   -0.01652
 51 H    -0.01992   -0.04180   -0.14555
 52 H     0.17977    0.11665    0.28860
 53 H     0.01946   -0.00919   -0.00387
 54 H    -0.02469    0.00509    0.00150
 55 H    -0.01921    0.03843   -0.00941
 56 H     0.01303   -0.06742   -0.09732
 57 H    -0.00322   -0.00444    0.00596
 58 H    -0.00374   -0.02206   -0.00439
 59 H     0.00998    0.00026    0.00314
 60 H     0.01607   -0.00108    0.01260
 61 H     0.00824    0.02163   -0.01028
 62 H     0.00666    0.01583    0.00134
 63 H     0.01645    0.01927   -0.05149
 64 H    -0.02125   -0.00399   -0.00462
 65 O    -0.00563    0.00885    0.00081
 66 O    -0.01875   -0.09402   -0.17913
 67 O    -0.00049    0.00747    0.00176
 68 O    -0.02943    0.05600   -0.03940
 69 O    -0.00592   -0.02120    0.00833
 70 O     0.00817   -0.01181    0.01164
 71 O     0.02618   -0.00406   -0.01660
 72 O    -0.03321   -0.05416    0.00067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190935    1.494822   14.207178    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464746    3.710892   14.201112    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744462    1.492374   14.205832    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025416    3.714019   14.207687    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330677    4.456079   16.294636    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043488    2.234646   16.325091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743529    4.425464   16.418074    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483820    2.251567   16.358577    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745197    5.918195   14.218609    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031946    8.158807   14.192221    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312981    5.933322   14.200279    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600808    8.164464   14.191255    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612341    6.687267   16.289656    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325341    8.911341   16.291703    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037897    6.681495   16.288999    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308964    1.489455   14.201535    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602773    3.710526   14.196854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182903    4.459826   16.292947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613612    2.229238   16.285228    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178726    5.933532   14.195975    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462532    8.157084   14.187624    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753166    8.907405   16.272553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465063    6.686059   16.292361    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189170    8.917090   16.274850    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289099    1.232417   20.058681    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142196    2.091181   19.052586    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828838    2.129356   20.831811    ( 0.0000,  0.0000,  0.0000)
  51 H      2.851966    4.256825   19.854699    ( 0.0000,  0.0000,  0.0000)
  52 H      3.649527    3.880150   18.067549    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641602    3.563773   20.083747    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942785    4.684940   19.027624    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476661    1.323540   20.732068    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218326    3.368352   20.084807    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433038    5.899907   20.799953    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735244    6.648488   20.968203    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801810    8.695803   20.039660    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994108    8.774742   19.010785    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617703    7.854860   20.433492    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974504    8.481557   18.968491    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703473    5.646482   20.366747    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601326    7.219166   20.549796    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464382    2.109280   19.990131    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818572    4.178690   19.539825    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103495    8.693432   19.928069    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848870    2.212541   21.017479    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032806    6.772977   21.076844    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822272    8.719203   19.984418    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122343    4.456955   19.976537    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121089    6.414186   20.839145    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:57:00  -5.99   +inf  -265.932102    2             
iter:   2  12:58:04  -5.82  -3.91  -265.932076    2             
iter:   3  12:59:07  -6.68  -3.98  -265.931708    2             
iter:   4  13:00:11  -7.18  -4.96  -265.931702    2             
iter:   5  13:01:14  -8.10  -5.25  -265.931702    2             

Converged after 5 iterations.

Dipole moment: (29.036902, 27.059094, -0.609573) |e|*Ang

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

Kinetic:       -618.916797
Potential:     +464.334778
External:        +0.000000
XC:            -122.002121
Entropy (-ST):   -0.553393
Local:          +10.929135
--------------------------
Free energy:   -266.208399
Extrapolated:  -265.931702

Fermi level: -2.82210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09429    0.23458
  0   295     -3.00003    0.21390
  0   296     -2.98585    0.20930
  0   297     -2.84900    0.14171

  1   294     -3.16973    0.24250
  1   295     -3.09921    0.23527
  1   296     -3.05252    0.22731
  1   297     -2.93132    0.18720



Forces in eV/Ang:
  0 Cu    0.00274    0.00470    0.03942
  1 Cu    0.00273   -0.00365    0.04895
  2 Cu   -0.01092   -0.00136    0.04451
  3 Cu   -0.00136   -0.00118    0.05181
  4 Cu    0.01524   -0.00573   -0.00209
  5 Cu    0.01172    0.01266   -0.01191
  6 Cu    0.00533    0.01153   -0.00663
  7 Cu    0.00153    0.00904   -0.00338
  8 Cu   -0.00701    0.00062   -0.00497
  9 Cu    0.00089    0.00146    0.01121
 10 Cu    0.00113   -0.00065   -0.00134
 11 Cu   -0.00235   -0.00023    0.00446
 12 Cu   -0.00903    0.00207    0.01218
 13 Cu   -0.01390    0.00685    0.02568
 14 Cu    0.00426   -0.02205    0.03773
 15 Cu   -0.01779   -0.02499   -0.02359
 16 Cu   -0.00547    0.00431    0.04646
 17 Cu    0.00119    0.01195    0.03476
 18 Cu   -0.00012    0.00055    0.05036
 19 Cu    0.00464    0.00286    0.04580
 20 Cu    0.00883   -0.00692   -0.02036
 21 Cu    0.00101    0.00962   -0.00502
 22 Cu    0.00319    0.00532   -0.00855
 23 Cu   -0.00236    0.00031    0.00453
 24 Cu   -0.00182    0.00054    0.00463
 25 Cu   -0.00137    0.00184    0.00212
 26 Cu   -0.00223    0.00424    0.00152
 27 Cu   -0.00259    0.00039    0.00279
 28 Cu   -0.00331    0.00376    0.00320
 29 Cu   -0.00591   -0.00196    0.00771
 30 Cu    0.00892   -0.00072    0.04845
 31 Cu   -0.00038   -0.01055    0.02981
 32 Cu    0.01655    0.02043    0.03616
 33 Cu    0.00529    0.00134   -0.02321
 34 Cu   -0.00308    0.00373    0.00489
 35 Cu   -0.00422    0.00277    0.00121
 36 Cu   -0.00039   -0.00015    0.00125
 37 Cu   -0.00426    0.00303    0.00371
 38 Cu    0.00619    0.00489    0.05056
 39 Cu   -0.00534    0.00053    0.04777
 40 Cu    0.00473   -0.00387   -0.02799
 41 Cu    0.01642   -0.02678   -0.00989
 42 Cu    0.02061    0.01181   -0.01401
 43 Cu   -0.00164    0.00221    0.00020
 44 Cu   -0.00114    0.00136    0.00460
 45 Cu   -0.00190   -0.00337    0.00654
 46 Cu   -0.00072   -0.00946    0.00689
 47 Cu   -0.00758   -0.00635    0.00372
 48 H    -0.00780    0.00385    0.00810
 49 H     0.01612    0.01067    0.00233
 50 H    -0.01589    0.03870   -0.01679
 51 H    -0.02012   -0.04225   -0.14642
 52 H     0.17917    0.11697    0.29017
 53 H     0.01910   -0.00999   -0.00374
 54 H    -0.02452    0.00481    0.00326
 55 H    -0.01908    0.03867   -0.00932
 56 H     0.01315   -0.06787   -0.09795
 57 H    -0.00391   -0.00295    0.00660
 58 H    -0.00468   -0.02204   -0.00438
 59 H     0.01033   -0.00002    0.00319
 60 H     0.01618   -0.00122    0.01239
 61 H     0.00805    0.02159   -0.01018
 62 H     0.00674    0.01601    0.00217
 63 H     0.01935    0.02431   -0.04847
 64 H    -0.02413    0.00004   -0.00621
 65 O    -0.00727    0.00935   -0.00159
 66 O    -0.01960   -0.09440   -0.18028
 67 O    -0.00045    0.00719    0.00071
 68 O    -0.03100    0.05572   -0.03905
 69 O    -0.00363   -0.02362    0.00758
 70 O     0.00767   -0.01037    0.01163
 71 O     0.02685   -0.00236   -0.01914
 72 O    -0.03356   -0.06740   -0.00172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190923    1.494880   14.207202    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464719    3.710911   14.201153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744457    1.492403   14.205847    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025404    3.714027   14.207665    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330619    4.456166   16.294673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043359    2.234806   16.325388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743578    4.425466   16.418049    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483794    2.251613   16.358729    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745169    5.918206   14.218668    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031927    8.158848   14.192239    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312958    5.933360   14.200292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600788    8.164533   14.191264    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612297    6.687357   16.289646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325300    8.911433   16.291702    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037847    6.681561   16.289019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308910    1.489516   14.201603    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602719    3.710548   14.196836    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182791    4.459917   16.292821    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613586    2.229309   16.285222    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178705    5.933578   14.195960    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462517    8.157140   14.187637    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753139    8.907424   16.272573    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.465010    6.686082   16.292340    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189129    8.917142   16.274865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289074    1.232419   20.058732    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142229    2.091224   19.052609    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828816    2.129435   20.831821    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852034    4.256585   19.854124    ( 0.0000,  0.0000,  0.0000)
  52 H      3.650711    3.879221   18.067540    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641691    3.563747   20.083730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942610    4.684973   19.027614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476627    1.323605   20.732097    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218417    3.368116   20.084852    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433027    5.899863   20.799980    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735198    6.648344   20.968153    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801841    8.695799   20.039681    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994220    8.774735   19.010892    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617699    7.854907   20.433482    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974531    8.481625   18.968514    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703436    5.646369   20.366527    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601246    7.218998   20.549854    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464440    2.109322   19.990170    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818667    4.178220   19.539354    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103467    8.693457   19.928119    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848835    2.212648   21.017403    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032719    6.772902   21.076895    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822309    8.718996   19.984494    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122386    4.456944   19.976492    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120970    6.414019   20.839138    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:55  -5.95   +inf  -265.932476    2             
iter:   2  13:03:59  -5.86  -3.93  -265.932451    2             
iter:   3  13:05:02  -6.73  -4.00  -265.932113    2             
iter:   4  13:06:05  -7.07  -4.90  -265.932104    2             
iter:   5  13:07:09  -8.05  -5.18  -265.932102    2             

Converged after 5 iterations.

Dipole moment: (29.047057, 27.057565, -0.609065) |e|*Ang

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

Kinetic:       -618.919687
Potential:     +464.335140
External:        +0.000000
XC:            -122.000585
Entropy (-ST):   -0.553391
Local:          +10.929726
--------------------------
Free energy:   -266.208797
Extrapolated:  -265.932102

Fermi level: -2.82169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09387    0.23458
  0   295     -2.99966    0.21392
  0   296     -2.98544    0.20930
  0   297     -2.84860    0.14172

  1   294     -3.16931    0.24250
  1   295     -3.09878    0.23527
  1   296     -3.05211    0.22731
  1   297     -2.93094    0.18721



Forces in eV/Ang:
  0 Cu    0.00274    0.00469    0.03942
  1 Cu    0.00273   -0.00359    0.04894
  2 Cu   -0.01090   -0.00139    0.04450
  3 Cu   -0.00134   -0.00113    0.05180
  4 Cu    0.01518   -0.00566   -0.00201
  5 Cu    0.01171    0.01274   -0.01188
  6 Cu    0.00529    0.01150   -0.00669
  7 Cu    0.00156    0.00909   -0.00332
  8 Cu   -0.00699    0.00053   -0.00493
  9 Cu    0.00093    0.00147    0.01118
 10 Cu    0.00108   -0.00062   -0.00115
 11 Cu   -0.00232   -0.00023    0.00458
 12 Cu   -0.00888    0.00189    0.01193
 13 Cu   -0.01355    0.00641    0.02490
 14 Cu    0.00394   -0.02174    0.03690
 15 Cu   -0.01798   -0.02511   -0.02431
 16 Cu   -0.00548    0.00433    0.04643
 17 Cu    0.00118    0.01188    0.03475
 18 Cu   -0.00011    0.00058    0.05032
 19 Cu    0.00463    0.00279    0.04579
 20 Cu    0.00878   -0.00692   -0.02035
 21 Cu    0.00094    0.00966   -0.00499
 22 Cu    0.00315    0.00534   -0.00861
 23 Cu   -0.00233    0.00032    0.00429
 24 Cu   -0.00179    0.00045    0.00455
 25 Cu   -0.00131    0.00179    0.00208
 26 Cu   -0.00221    0.00408    0.00150
 27 Cu   -0.00251    0.00028    0.00278
 28 Cu   -0.00334    0.00370    0.00322
 29 Cu   -0.00581   -0.00193    0.00753
 30 Cu    0.00890   -0.00073    0.04843
 31 Cu   -0.00040   -0.01048    0.02979
 32 Cu    0.01646    0.02056    0.03627
 33 Cu    0.00532    0.00142   -0.02317
 34 Cu   -0.00304    0.00367    0.00480
 35 Cu   -0.00413    0.00281    0.00122
 36 Cu   -0.00018   -0.00037    0.00130
 37 Cu   -0.00424    0.00296    0.00371
 38 Cu    0.00619    0.00492    0.05050
 39 Cu   -0.00532    0.00048    0.04774
 40 Cu    0.00472   -0.00385   -0.02800
 41 Cu    0.01643   -0.02685   -0.00979
 42 Cu    0.02067    0.01177   -0.01398
 43 Cu   -0.00164    0.00215    0.00021
 44 Cu   -0.00116    0.00126    0.00454
 45 Cu   -0.00193   -0.00322    0.00650
 46 Cu   -0.00070   -0.00937    0.00682
 47 Cu   -0.00750   -0.00632    0.00367
 48 H    -0.00759    0.00367    0.00808
 49 H     0.01651    0.01077    0.00308
 50 H    -0.01551    0.03880   -0.01702
 51 H    -0.02044   -0.04277   -0.14748
 52 H     0.17838    0.11741    0.29226
 53 H     0.01903   -0.01023   -0.00375
 54 H    -0.02458    0.00485    0.00387
 55 H    -0.01904    0.03873   -0.00929
 56 H     0.01319   -0.06822   -0.09889
 57 H    -0.00411   -0.00253    0.00688
 58 H    -0.00508   -0.02216   -0.00434
 59 H     0.01049   -0.00038    0.00325
 60 H     0.01629   -0.00140    0.01205
 61 H     0.00791    0.02150   -0.01013
 62 H     0.00674    0.01607    0.00247
 63 H     0.02037    0.02562   -0.04775
 64 H    -0.02539    0.00124   -0.00695
 65 O    -0.00865    0.00963   -0.00322
 66 O    -0.02039   -0.09515   -0.18137
 67 O    -0.00051    0.00702    0.00004
 68 O    -0.03210    0.05543   -0.03858
 69 O    -0.00220   -0.02512    0.00695
 70 O     0.00751   -0.00897    0.01191
 71 O     0.02752   -0.00140   -0.02088
 72 O    -0.03365   -0.07560   -0.00304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190908    1.494951   14.207233    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464687    3.710934   14.201203    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744451    1.492439   14.205867    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025388    3.714037   14.207638    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330548    4.456275   16.294718    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043199    2.235003   16.325756    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743638    4.425472   16.418013    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483761    2.251670   16.358914    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745133    5.918220   14.218740    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031903    8.158899   14.192260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312928    5.933407   14.200309    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600764    8.164619   14.191275    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612242    6.687469   16.289636    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325249    8.911548   16.291701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037785    6.681645   16.289043    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308842    1.489591   14.201687    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602653    3.710576   14.196812    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182652    4.460029   16.292665    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613553    2.229399   16.285214    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178678    5.933636   14.195941    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462497    8.157211   14.187652    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753104    8.907448   16.272596    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464943    6.686111   16.292313    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189078    8.917208   16.274884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289046    1.232418   20.058795    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142276    2.091278   19.052655    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828797    2.129533   20.831831    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852120    4.256286   19.853403    ( 0.0000,  0.0000,  0.0000)
  52 H      3.652186    3.878060   18.067530    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641796    3.563708   20.083711    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942395    4.685010   19.027617    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476587    1.323688   20.732134    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218529    3.367823   20.084903    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433006    5.899823   20.800019    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735132    6.648165   20.968091    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801884    8.695793   20.039706    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994361    8.774725   19.011024    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617692    7.854964   20.433470    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974564    8.481712   18.968551    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703418    5.646279   20.366283    ( 0.0000,  0.0000,  0.0000)
  64 H      4.601120    7.218829   20.549910    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464498    2.109377   19.990197    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818780    4.177635   19.538756    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103432    8.693486   19.928172    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848778    2.212778   21.017310    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032631    6.772787   21.076952    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822350    8.718750   19.984588    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122444    4.456948   19.976414    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120818    6.413693   20.839107    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -5.89   +inf  -265.932967    2             
iter:   2  13:09:53  -5.90  -3.95  -265.932940    2             
iter:   3  13:10:56  -6.79  -4.01  -265.932628    2             
iter:   4  13:11:59  -6.93  -4.84  -265.932613    2             
iter:   5  13:13:03  -8.03  -5.07  -265.932608    1             

Converged after 5 iterations.

Dipole moment: (29.058129, 27.055474, -0.608329) |e|*Ang

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

Kinetic:       -618.916791
Potential:     +464.330541
External:        +0.000000
XC:            -122.000121
Entropy (-ST):   -0.553390
Local:          +10.930458
--------------------------
Free energy:   -266.209303
Extrapolated:  -265.932608

Fermi level: -2.82109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09328    0.23458
  0   295     -2.99912    0.21393
  0   296     -2.98487    0.20931
  0   297     -2.84804    0.14174

  1   294     -3.16873    0.24250
  1   295     -3.09817    0.23527
  1   296     -3.05152    0.22731
  1   297     -2.93038    0.18723



Forces in eV/Ang:
  0 Cu    0.00272    0.00465    0.03933
  1 Cu    0.00274   -0.00352    0.04887
  2 Cu   -0.01087   -0.00143    0.04440
  3 Cu   -0.00133   -0.00107    0.05170
  4 Cu    0.01511   -0.00557   -0.00188
  5 Cu    0.01170    0.01284   -0.01183
  6 Cu    0.00525    0.01146   -0.00675
  7 Cu    0.00162    0.00915   -0.00324
  8 Cu   -0.00696    0.00045   -0.00488
  9 Cu    0.00100    0.00146    0.01114
 10 Cu    0.00107   -0.00056   -0.00088
 11 Cu   -0.00228   -0.00025    0.00475
 12 Cu   -0.00872    0.00167    0.01160
 13 Cu   -0.01309    0.00587    0.02387
 14 Cu    0.00356   -0.02136    0.03570
 15 Cu   -0.01821   -0.02523   -0.02524
 16 Cu   -0.00547    0.00437    0.04634
 17 Cu    0.00117    0.01180    0.03466
 18 Cu   -0.00011    0.00062    0.05021
 19 Cu    0.00464    0.00272    0.04570
 20 Cu    0.00873   -0.00694   -0.02033
 21 Cu    0.00087    0.00972   -0.00492
 22 Cu    0.00310    0.00537   -0.00868
 23 Cu   -0.00226    0.00033    0.00400
 24 Cu   -0.00176    0.00037    0.00448
 25 Cu   -0.00129    0.00172    0.00205
 26 Cu   -0.00223    0.00391    0.00147
 27 Cu   -0.00244    0.00014    0.00273
 28 Cu   -0.00339    0.00365    0.00319
 29 Cu   -0.00569   -0.00193    0.00727
 30 Cu    0.00889   -0.00076    0.04833
 31 Cu   -0.00043   -0.01041    0.02968
 32 Cu    0.01635    0.02070    0.03639
 33 Cu    0.00534    0.00152   -0.02311
 34 Cu   -0.00303    0.00362    0.00474
 35 Cu   -0.00407    0.00285    0.00124
 36 Cu    0.00007   -0.00061    0.00136
 37 Cu   -0.00426    0.00290    0.00366
 38 Cu    0.00619    0.00497    0.05036
 39 Cu   -0.00532    0.00041    0.04761
 40 Cu    0.00470   -0.00384   -0.02802
 41 Cu    0.01646   -0.02695   -0.00965
 42 Cu    0.02074    0.01172   -0.01393
 43 Cu   -0.00164    0.00206    0.00022
 44 Cu   -0.00115    0.00116    0.00448
 45 Cu   -0.00194   -0.00304    0.00636
 46 Cu   -0.00067   -0.00928    0.00672
 47 Cu   -0.00741   -0.00629    0.00355
 48 H    -0.00761    0.00385    0.00795
 49 H     0.01644    0.01085    0.00234
 50 H    -0.01588    0.03901   -0.01717
 51 H    -0.02099   -0.04336   -0.14871
 52 H     0.17731    0.11802    0.29495
 53 H     0.01935   -0.00964   -0.00394
 54 H    -0.02494    0.00529    0.00294
 55 H    -0.01913    0.03853   -0.00934
 56 H     0.01312   -0.06848   -0.10016
 57 H    -0.00367   -0.00354    0.00671
 58 H    -0.00464   -0.02244   -0.00420
 59 H     0.01035   -0.00084    0.00332
 60 H     0.01642   -0.00163    0.01155
 61 H     0.00783    0.02136   -0.01013
 62 H     0.00661    0.01595    0.00208
 63 H     0.01878    0.02185   -0.05015
 64 H    -0.02424   -0.00161   -0.00638
 65 O    -0.00947    0.00964   -0.00325
 66 O    -0.02095   -0.09636   -0.18195
 67 O    -0.00046    0.00702    0.00009
 68 O    -0.03240    0.05526   -0.03799
 69 O    -0.00220   -0.02501    0.00666
 70 O     0.00777   -0.00754    0.01247
 71 O     0.02825   -0.00163   -0.02107
 72 O    -0.03344   -0.07539   -0.00265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190889    1.495038   14.207270    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464646    3.710962   14.201266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744442    1.492483   14.205894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025369    3.714049   14.207606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330460    4.456408   16.294772    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043003    2.235244   16.326207    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743709    4.425484   16.417959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483717    2.251740   16.359139    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745090    5.918236   14.218826    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031873    8.158961   14.192285    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312892    5.933465   14.200328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600733    8.164724   14.191288    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612175    6.687606   16.289622    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325184    8.911690   16.291699    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037708    6.681749   16.289071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308758    1.489683   14.201791    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602570    3.710612   14.196782    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182482    4.460167   16.292471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613513    2.229509   16.285205    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178645    5.933708   14.195917    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462473    8.157297   14.187670    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753060    8.907479   16.272625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464860    6.686149   16.292279    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.189016    8.917290   16.274907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289015    1.232414   20.058874    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142341    2.091345   19.052727    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828782    2.129654   20.831841    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852225    4.255912   19.852498    ( 0.0000,  0.0000,  0.0000)
  52 H      3.654016    3.876611   18.067519    ( 0.0000,  0.0000,  0.0000)
  53 H      0.641924    3.563653   20.083689    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942129    4.685055   19.027636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476538    1.323791   20.732180    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218670    3.367461   20.084954    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432976    5.899785   20.800072    ( 0.0000,  0.0000,  0.0000)
  58 H      6.735043    6.647944   20.968013    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801940    8.695781   20.039738    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994536    8.774710   19.011184    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617681    7.855033   20.433457    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974606    8.481821   18.968604    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703419    5.646206   20.366004    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600940    7.218651   20.549967    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464556    2.109448   19.990210    ( 0.0000,  0.0000,  0.0000)
  66 O      3.818913    4.176905   19.537998    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103389    8.693518   19.928228    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848693    2.212934   21.017200    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032543    6.772625   21.077014    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822397    8.718462   19.984705    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122521    4.456967   19.976294    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120628    6.413173   20.839049    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:55  -5.83   +inf  -265.933584    2             
iter:   2  13:15:58  -5.96  -3.97  -265.933552    2             
iter:   3  13:17:02  -6.89  -4.03  -265.933278    2             
iter:   4  13:18:05  -6.74  -4.74  -265.933249    2             
iter:   5  13:19:08  -8.01  -4.96  -265.933240    2             

Converged after 5 iterations.

Dipole moment: (29.070290, 27.052562, -0.607270) |e|*Ang

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

Kinetic:       -618.909545
Potential:     +464.322317
External:        +0.000000
XC:            -122.000521
Entropy (-ST):   -0.553391
Local:          +10.931204
--------------------------
Free energy:   -266.209936
Extrapolated:  -265.933240

Fermi level: -2.82028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09246    0.23458
  0   295     -2.99838    0.21396
  0   296     -2.98409    0.20932
  0   297     -2.84726    0.14176

  1   294     -3.16791    0.24250
  1   295     -3.09734    0.23527
  1   296     -3.05071    0.22731
  1   297     -2.92961    0.18725



Forces in eV/Ang:
  0 Cu    0.00268    0.00456    0.03906
  1 Cu    0.00279   -0.00353    0.04863
  2 Cu   -0.01088   -0.00156    0.04413
  3 Cu   -0.00136   -0.00110    0.05145
  4 Cu    0.01503   -0.00549   -0.00167
  5 Cu    0.01164    0.01290   -0.01179
  6 Cu    0.00524    0.01142   -0.00675
  7 Cu    0.00171    0.00917   -0.00314
  8 Cu   -0.00695    0.00036   -0.00488
  9 Cu    0.00114    0.00146    0.01111
 10 Cu    0.00112   -0.00045   -0.00052
 11 Cu   -0.00219   -0.00026    0.00505
 12 Cu   -0.00869    0.00134    0.01104
 13 Cu   -0.01259    0.00537    0.02258
 14 Cu    0.00334   -0.02101    0.03409
 15 Cu   -0.01830   -0.02532   -0.02649
 16 Cu   -0.00541    0.00447    0.04615
 17 Cu    0.00118    0.01179    0.03442
 18 Cu   -0.00012    0.00073    0.04995
 19 Cu    0.00468    0.00272    0.04544
 20 Cu    0.00872   -0.00695   -0.02037
 21 Cu    0.00084    0.00984   -0.00479
 22 Cu    0.00303    0.00547   -0.00875
 23 Cu   -0.00209    0.00030    0.00370
 24 Cu   -0.00169    0.00026    0.00441
 25 Cu   -0.00129    0.00158    0.00203
 26 Cu   -0.00229    0.00368    0.00135
 27 Cu   -0.00251   -0.00009    0.00244
 28 Cu   -0.00358    0.00365    0.00301
 29 Cu   -0.00552   -0.00200    0.00683
 30 Cu    0.00894   -0.00086    0.04804
 31 Cu   -0.00044   -0.01042    0.02945
 32 Cu    0.01623    0.02081    0.03651
 33 Cu    0.00531    0.00163   -0.02302
 34 Cu   -0.00307    0.00363    0.00469
 35 Cu   -0.00409    0.00291    0.00126
 36 Cu    0.00032   -0.00098    0.00119
 37 Cu   -0.00445    0.00290    0.00340
 38 Cu    0.00614    0.00508    0.05007
 39 Cu   -0.00537    0.00044    0.04732
 40 Cu    0.00464   -0.00379   -0.02812
 41 Cu    0.01646   -0.02703   -0.00954
 42 Cu    0.02077    0.01173   -0.01388
 43 Cu   -0.00170    0.00194    0.00018
 44 Cu   -0.00112    0.00105    0.00434
 45 Cu   -0.00183   -0.00273    0.00609
 46 Cu   -0.00049   -0.00920    0.00638
 47 Cu   -0.00730   -0.00622    0.00322
 48 H    -0.00789    0.00448    0.00770
 49 H     0.01577    0.01091   -0.00022
 50 H    -0.01718    0.03935   -0.01720
 51 H    -0.02180   -0.04409   -0.15026
 52 H     0.17600    0.11880    0.29839
 53 H     0.02016   -0.00811   -0.00432
 54 H    -0.02569    0.00620    0.00022
 55 H    -0.01937    0.03805   -0.00947
 56 H     0.01295   -0.06872   -0.10186
 57 H    -0.00249   -0.00625    0.00599
 58 H    -0.00325   -0.02293   -0.00397
 59 H     0.00992   -0.00141    0.00342
 60 H     0.01656   -0.00192    0.01101
 61 H     0.00783    0.02119   -0.01020
 62 H     0.00635    0.01564    0.00090
 63 H     0.01420    0.01232   -0.05622
 64 H    -0.02032   -0.00911   -0.00428
 65 O    -0.00952    0.00921   -0.00126
 66 O    -0.02143   -0.09826   -0.18280
 67 O    -0.00040    0.00722    0.00114
 68 O    -0.03162    0.05536   -0.03733
 69 O    -0.00413   -0.02301    0.00681
 70 O     0.00863   -0.00616    0.01325
 71 O     0.02891   -0.00348   -0.01920
 72 O    -0.03299   -0.06414   -0.00013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190888    1.495160   14.207333    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464608    3.711006   14.201351    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744429    1.492551   14.205937    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025333    3.714078   14.207582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330364    4.456587   16.294810    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042770    2.235551   16.326766    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743776    4.425445   16.418171    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483679    2.251859   16.359476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.745037    5.918230   14.218968    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031835    8.159035   14.192306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312841    5.933538   14.200347    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600697    8.164859   14.191293    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.612091    6.687793   16.289584    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325106    8.911874   16.291676    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037619    6.681886   16.289087    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308642    1.489808   14.201924    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602471    3.710660   14.196746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182269    4.460351   16.292213    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613468    2.229650   16.285166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178610    5.933796   14.195885    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462445    8.157401   14.187683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.753006    8.907525   16.272627    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464756    6.686211   16.292214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188947    8.917411   16.274914    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289044    1.232399   20.058949    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142362    2.091393   19.052874    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828851    2.129612   20.832151    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852466    4.255519   19.851481    ( 0.0000,  0.0000,  0.0000)
  52 H      3.656062    3.874709   18.066373    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642048    3.563590   20.083680    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941792    4.685113   19.027692    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476636    1.323793   20.732526    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218626    3.367542   20.084875    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432937    5.899747   20.800156    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734923    6.647692   20.967926    ( 0.0000,  0.0000,  0.0000)
  59 H      2.801994    8.695725   20.039774    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994733    8.774684   19.011379    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617632    7.855054   20.433475    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974633    8.481899   18.968684    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703396    5.646074   20.365774    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600711    7.218424   20.550050    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464714    2.109539   19.990198    ( 0.0000,  0.0000,  0.0000)
  66 O      3.819137    4.176222   19.537125    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103324    8.693516   19.928286    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848737    2.212886   21.017550    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032453    6.772441   21.077062    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822429    8.718013   19.984830    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122548    4.457028   19.976161    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120461    6.412477   20.838936    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:56  -5.80   +inf  -265.933641    3             
iter:   2  13:23:59  -6.36  -4.15  -265.933626    2             
iter:   3  13:25:02  -7.30  -4.19  -265.933513    2             
iter:   4  13:26:05  -6.78  -4.62  -265.933481    2             
iter:   5  13:27:09  -7.86  -4.91  -265.933467    2             

Converged after 5 iterations.

Dipole moment: (29.084269, 27.049112, -0.607343) |e|*Ang

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

Kinetic:       -618.887618
Potential:     +464.302869
External:        +0.000000
XC:            -122.006266
Entropy (-ST):   -0.553389
Local:          +10.934241
--------------------------
Free energy:   -266.210162
Extrapolated:  -265.933467

Fermi level: -2.82065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09285    0.23458
  0   295     -2.99877    0.21396
  0   296     -2.98440    0.20930
  0   297     -2.84762    0.14176

  1   294     -3.16842    0.24251
  1   295     -3.09767    0.23526
  1   296     -3.05105    0.22730
  1   297     -2.92995    0.18724



Forces in eV/Ang:
  0 Cu    0.00260    0.00453    0.03820
  1 Cu    0.00285   -0.00362    0.04786
  2 Cu   -0.01091   -0.00165    0.04340
  3 Cu   -0.00142   -0.00121    0.05070
  4 Cu    0.01488   -0.00546   -0.00174
  5 Cu    0.01154    0.01300   -0.01211
  6 Cu    0.00524    0.01134   -0.00712
  7 Cu    0.00176    0.00926   -0.00341
  8 Cu   -0.00701    0.00007   -0.00533
  9 Cu    0.00096    0.00132    0.01006
 10 Cu    0.00114   -0.00065   -0.00073
 11 Cu   -0.00168   -0.00042    0.00462
 12 Cu   -0.00907    0.00082    0.01137
 13 Cu   -0.01278    0.00559    0.02287
 14 Cu    0.00349   -0.02016    0.03177
 15 Cu   -0.01738   -0.02450   -0.02598
 16 Cu   -0.00534    0.00451    0.04539
 17 Cu    0.00122    0.01191    0.03365
 18 Cu   -0.00014    0.00075    0.04915
 19 Cu    0.00474    0.00279    0.04460
 20 Cu    0.00874   -0.00690   -0.02075
 21 Cu    0.00075    0.00993   -0.00498
 22 Cu    0.00299    0.00558   -0.00910
 23 Cu   -0.00192    0.00088    0.00237
 24 Cu   -0.00164    0.00006    0.00409
 25 Cu   -0.00116    0.00144    0.00176
 26 Cu   -0.00227    0.00334    0.00093
 27 Cu   -0.00265   -0.00036    0.00208
 28 Cu   -0.00383    0.00355    0.00297
 29 Cu   -0.00527   -0.00216    0.00694
 30 Cu    0.00906   -0.00092    0.04723
 31 Cu   -0.00043   -0.01053    0.02861
 32 Cu    0.01617    0.02103    0.03638
 33 Cu    0.00532    0.00170   -0.02326
 34 Cu   -0.00303    0.00356    0.00429
 35 Cu   -0.00414    0.00306    0.00104
 36 Cu    0.00106   -0.00158    0.00208
 37 Cu   -0.00486    0.00266    0.00340
 38 Cu    0.00611    0.00515    0.04927
 39 Cu   -0.00547    0.00054    0.04648
 40 Cu    0.00461   -0.00368   -0.02852
 41 Cu    0.01639   -0.02709   -0.00966
 42 Cu    0.02080    0.01171   -0.01411
 43 Cu   -0.00185    0.00193   -0.00023
 44 Cu   -0.00114    0.00084    0.00393
 45 Cu   -0.00172   -0.00254    0.00608
 46 Cu   -0.00023   -0.00906    0.00650
 47 Cu   -0.00714   -0.00633    0.00300
 48 H    -0.00792    0.00542    0.00746
 49 H     0.01410    0.01077   -0.00378
 50 H    -0.01854    0.03843   -0.01442
 51 H    -0.02162   -0.04456   -0.15123
 52 H     0.17298    0.11714    0.29584
 53 H     0.02120   -0.00580   -0.00456
 54 H    -0.02683    0.00755   -0.00372
 55 H    -0.01877    0.03619   -0.00699
 56 H     0.01379   -0.06943   -0.10204
 57 H    -0.00066   -0.01039    0.00501
 58 H    -0.00124   -0.02354   -0.00357
 59 H     0.00912   -0.00244    0.00372
 60 H     0.01664   -0.00238    0.01065
 61 H     0.00769    0.02060   -0.01002
 62 H     0.00586    0.01483   -0.00070
 63 H     0.00697   -0.00217   -0.06434
 64 H    -0.01414   -0.02043   -0.00064
 65 O    -0.00918    0.00903    0.00170
 66 O    -0.01585   -0.10396   -0.15016
 67 O     0.00047    0.00849    0.00223
 68 O    -0.02448    0.04345   -0.02520
 69 O    -0.00669   -0.01805    0.00732
 70 O     0.00980   -0.00582    0.01351
 71 O     0.02800   -0.00579   -0.01552
 72 O    -0.03209   -0.04269    0.00645

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190905    1.495322   14.207421    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464571    3.711068   14.201461    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744411    1.492645   14.206000    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025277    3.714125   14.207567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330253    4.456818   16.294833    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042490    2.235936   16.327459    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743839    4.425349   16.418687    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483647    2.252033   16.359943    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744976    5.918198   14.219170    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031789    8.159123   14.192322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312774    5.933628   14.200365    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600654    8.165029   14.191290    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611987    6.688037   16.289514    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.325010    8.912107   16.291628    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037514    6.682059   16.289091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308490    1.489971   14.202090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602352    3.710724   14.196702    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182011    4.460587   16.291883    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613415    2.229828   16.285091    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178571    5.933905   14.195842    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462414    8.157525   14.187688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752941    8.907587   16.272599    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464628    6.686303   16.292113    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188871    8.917576   16.274903    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289143    1.232374   20.059020    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142330    2.091422   19.053097    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829011    2.129382   20.832816    ( 0.0000,  0.0000,  0.0000)
  51 H      2.852865    4.255097   19.850307    ( 0.0000,  0.0000,  0.0000)
  52 H      3.658383    3.872282   18.063932    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642173    3.563526   20.083684    ( 0.0000,  0.0000,  0.0000)
  54 H      0.941364    4.685192   19.027774    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476903    1.323677   20.733230    ( 0.0000,  0.0000,  0.0000)
  56 H      4.218374    3.368128   20.084626    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432896    5.899693   20.800271    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734774    6.647401   20.967828    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802041    8.695613   20.039817    ( 0.0000,  0.0000,  0.0000)
  60 H      3.994961    8.774640   19.011612    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617539    7.855018   20.433528    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974642    8.481941   18.968790    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703320    5.645815   20.365558    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600447    7.218094   20.550178    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464987    2.109654   19.990169    ( 0.0000,  0.0000,  0.0000)
  66 O      3.819486    4.175557   19.536211    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103237    8.693481   19.928351    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848954    2.212564   21.018476    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032351    6.772250   21.077097    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822449    8.717376   19.984967    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122515    4.457130   19.976025    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120322    6.411650   20.838785    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:30:54  -5.58   +inf  -265.933583    3             
iter:   2  13:31:57  -6.04  -3.96  -265.933402    2             
iter:   3  13:33:00  -6.77  -4.08  -265.933269    2             
iter:   4  13:34:04  -6.68  -4.45  -265.933230    2             
iter:   5  13:35:07  -7.46  -4.78  -265.933209    2             

Converged after 5 iterations.

Dipole moment: (29.101066, 27.045339, -0.608608) |e|*Ang

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

Kinetic:       -618.832640
Potential:     +464.260427
External:        +0.000000
XC:            -122.020498
Entropy (-ST):   -0.553396
Local:          +10.936200
--------------------------
Free energy:   -266.209907
Extrapolated:  -265.933209

Fermi level: -2.82257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09482    0.23459
  0   295     -3.00067    0.21396
  0   296     -2.98620    0.20926
  0   297     -2.84951    0.14174

  1   294     -3.17071    0.24254
  1   295     -3.09952    0.23525
  1   296     -3.05291    0.22729
  1   297     -2.93171    0.18716



Forces in eV/Ang:
  0 Cu    0.00249    0.00446    0.03616
  1 Cu    0.00293   -0.00365    0.04590
  2 Cu   -0.01098   -0.00177    0.04147
  3 Cu   -0.00152   -0.00128    0.04877
  4 Cu    0.01463   -0.00526   -0.00259
  5 Cu    0.01140    0.01331   -0.01344
  6 Cu    0.00521    0.01126   -0.00841
  7 Cu    0.00186    0.00950   -0.00460
  8 Cu   -0.00676    0.00028   -0.00627
  9 Cu    0.00112    0.00125    0.00837
 10 Cu    0.00120   -0.00022   -0.00124
 11 Cu   -0.00156   -0.00055    0.00336
 12 Cu   -0.00825    0.00086    0.00913
 13 Cu   -0.01176    0.00454    0.01960
 14 Cu    0.00310   -0.01714    0.02341
 15 Cu   -0.01807   -0.02427   -0.02874
 16 Cu   -0.00526    0.00459    0.04341
 17 Cu    0.00128    0.01192    0.03165
 18 Cu   -0.00020    0.00081    0.04724
 19 Cu    0.00482    0.00277    0.04259
 20 Cu    0.00865   -0.00699   -0.02219
 21 Cu    0.00043    0.01016   -0.00607
 22 Cu    0.00295    0.00570   -0.01037
 23 Cu   -0.00179    0.00081    0.00076
 24 Cu   -0.00167    0.00002    0.00293
 25 Cu   -0.00157    0.00113    0.00081
 26 Cu   -0.00238    0.00326   -0.00039
 27 Cu   -0.00261   -0.00062    0.00074
 28 Cu   -0.00417    0.00371    0.00163
 29 Cu   -0.00524   -0.00193    0.00530
 30 Cu    0.00923   -0.00101    0.04529
 31 Cu   -0.00040   -0.01064    0.02650
 32 Cu    0.01608    0.02144    0.03539
 33 Cu    0.00542    0.00183   -0.02448
 34 Cu   -0.00342    0.00391    0.00352
 35 Cu   -0.00423    0.00301    0.00021
 36 Cu    0.00136   -0.00171    0.00099
 37 Cu   -0.00514    0.00252    0.00143
 38 Cu    0.00608    0.00524    0.04729
 39 Cu   -0.00561    0.00055    0.04448
 40 Cu    0.00465   -0.00366   -0.02999
 41 Cu    0.01635   -0.02749   -0.01065
 42 Cu    0.02105    0.01169   -0.01534
 43 Cu   -0.00156    0.00164   -0.00132
 44 Cu   -0.00104    0.00076    0.00266
 45 Cu   -0.00164   -0.00272    0.00436
 46 Cu   -0.00010   -0.00910    0.00535
 47 Cu   -0.00701   -0.00630    0.00163
 48 H    -0.00813    0.00665    0.00719
 49 H     0.01201    0.01037   -0.00804
 50 H    -0.01974    0.03751   -0.01189
 51 H    -0.02258   -0.04400   -0.15138
 52 H     0.16791    0.11423    0.28879
 53 H     0.02234   -0.00304   -0.00463
 54 H    -0.02773    0.00897   -0.00821
 55 H    -0.01851    0.03322   -0.00503
 56 H     0.01883   -0.07743   -0.09684
 57 H     0.00138   -0.01475    0.00388
 58 H     0.00111   -0.02366   -0.00293
 59 H     0.00838   -0.00344    0.00402
 60 H     0.01646   -0.00284    0.01051
 61 H     0.00745    0.01985   -0.00972
 62 H     0.00522    0.01375   -0.00262
 63 H    -0.00096   -0.01736   -0.07283
 64 H    -0.00659   -0.03262    0.00360
 65 O    -0.00777    0.00732    0.00762
 66 O    -0.01313   -0.09563   -0.12181
 67 O     0.00172    0.00977    0.00486
 68 O    -0.01846    0.03794   -0.02396
 69 O    -0.01169   -0.01010    0.00774
 70 O     0.01065   -0.00296    0.01404
 71 O     0.02872   -0.01007   -0.00972
 72 O    -0.03041   -0.01014    0.01377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190944    1.495532   14.207535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464537    3.711151   14.201595    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744388    1.492772   14.206083    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025201    3.714192   14.207558    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330129    4.457112   16.294829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.042156    2.236412   16.328300    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743899    4.425197   16.419526    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483617    2.252268   16.360546    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744904    5.918136   14.219435    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031731    8.159226   14.192328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312684    5.933737   14.200378    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600603    8.165241   14.191269    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611860    6.688346   16.289404    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324890    8.912400   16.291543    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037390    6.682278   16.289074    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308291    1.490181   14.202292    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602207    3.710807   14.196645    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181700    4.460883   16.291462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613351    2.230048   16.284965    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178529    5.934036   14.195782    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462377    8.157672   14.187679    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752861    8.907667   16.272528    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464473    6.686424   16.291966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188784    8.917791   16.274863    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289322    1.232345   20.059085    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142227    2.091427   19.053388    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829267    2.128936   20.833905    ( 0.0000,  0.0000,  0.0000)
  51 H      2.853444    4.254639   19.848917    ( 0.0000,  0.0000,  0.0000)
  52 H      3.661043    3.869237   18.059981    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642310    3.563474   20.083704    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940818    4.685305   19.027865    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477366    1.323414   20.734358    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217906    3.369260   20.084179    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432861    5.899598   20.800419    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734602    6.647057   20.967719    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802081    8.695428   20.039868    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995224    8.774573   19.011892    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617395    7.854917   20.433622    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974628    8.481937   18.968917    ( 0.0000,  0.0000,  0.0000)
  63 H      4.703143    5.645336   20.365309    ( 0.0000,  0.0000,  0.0000)
  64 H      4.600174    7.217580   20.550377    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465403    2.109789   19.990145    ( 0.0000,  0.0000,  0.0000)
  66 O      3.819991    4.174935   19.535344    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103129    8.693415   19.928439    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849397    2.211903   21.020074    ( 0.0000,  0.0000,  0.0000)
  69 O      0.032210    6.772083   21.077119    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822463    8.716532   19.985123    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122418    4.457258   19.975911    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120216    6.410816   20.838626    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:38:55  -4.80   +inf  -265.941915    3             
iter:   2  13:39:58  -4.49  -3.24  -265.938883    2             
iter:   3  13:41:01  -5.39  -3.33  -265.932500    2             
iter:   4  13:42:05  -6.07  -4.28  -265.932415    2             
iter:   5  13:43:08  -7.08  -4.60  -265.932410    2             
iter:   6  13:44:12  -6.46  -4.40  -265.932425    2             
iter:   7  13:45:15  -7.73  -4.81  -265.932409    2             

Converged after 7 iterations.

Dipole moment: (29.122984, 27.040802, -0.614503) |e|*Ang

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

Kinetic:       -618.813123
Potential:     +464.262262
External:        +0.000000
XC:            -122.037667
Entropy (-ST):   -0.553323
Local:          +10.932781
--------------------------
Free energy:   -266.209070
Extrapolated:  -265.932409

Fermi level: -2.82673

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.09895    0.23458
  0   295     -3.00476    0.21393
  0   296     -2.99013    0.20918
  0   297     -2.85359    0.14169

  1   294     -3.17538    0.24258
  1   295     -3.10358    0.23524
  1   296     -3.05699    0.22727
  1   297     -2.93588    0.18716



Forces in eV/Ang:
  0 Cu    0.00253    0.00467    0.03842
  1 Cu    0.00296   -0.00385    0.04788
  2 Cu   -0.01086   -0.00158    0.04346
  3 Cu   -0.00139   -0.00148    0.05093
  4 Cu    0.01418   -0.00544   -0.00074
  5 Cu    0.01109    0.01336   -0.01142
  6 Cu    0.00534    0.01080   -0.00718
  7 Cu    0.00204    0.00949   -0.00286
  8 Cu   -0.00628   -0.00015   -0.00571
  9 Cu    0.00237    0.00114    0.01019
 10 Cu    0.00105    0.00057    0.00115
 11 Cu   -0.00251   -0.00064    0.00574
 12 Cu   -0.00764    0.00204    0.00835
 13 Cu   -0.00885    0.00125    0.01622
 14 Cu    0.00363   -0.01119    0.01569
 15 Cu   -0.02121   -0.02669   -0.03210
 16 Cu   -0.00536    0.00447    0.04543
 17 Cu    0.00122    0.01201    0.03355
 18 Cu   -0.00009    0.00074    0.04932
 19 Cu    0.00487    0.00275    0.04459
 20 Cu    0.00884   -0.00664   -0.02019
 21 Cu    0.00012    0.01075   -0.00419
 22 Cu    0.00299    0.00599   -0.00887
 23 Cu   -0.00180    0.00015    0.00249
 24 Cu   -0.00183    0.00039    0.00345
 25 Cu   -0.00213    0.00169    0.00142
 26 Cu   -0.00216    0.00362   -0.00007
 27 Cu   -0.00286    0.00025    0.00237
 28 Cu   -0.00455    0.00468    0.00302
 29 Cu   -0.00583   -0.00153    0.00610
 30 Cu    0.00908   -0.00080    0.04718
 31 Cu   -0.00055   -0.01062    0.02880
 32 Cu    0.01606    0.02144    0.03786
 33 Cu    0.00555    0.00167   -0.02260
 34 Cu   -0.00417    0.00413    0.00504
 35 Cu   -0.00481    0.00270    0.00040
 36 Cu    0.00114   -0.00079    0.00132
 37 Cu   -0.00578    0.00221    0.00256
 38 Cu    0.00607    0.00521    0.04945
 39 Cu   -0.00558    0.00062    0.04657
 40 Cu    0.00453   -0.00319   -0.02793
 41 Cu    0.01616   -0.02772   -0.00836
 42 Cu    0.02114    0.01195   -0.01307
 43 Cu   -0.00138    0.00266   -0.00129
 44 Cu   -0.00143    0.00128    0.00307
 45 Cu   -0.00191   -0.00224    0.00551
 46 Cu    0.00023   -0.00919    0.00653
 47 Cu   -0.00698   -0.00589    0.00303
 48 H    -0.00875    0.00795    0.00663
 49 H     0.01047    0.00968   -0.01146
 50 H    -0.01981    0.03762   -0.01293
 51 H    -0.02598   -0.04114   -0.14941
 52 H     0.16019    0.11182    0.27985
 53 H     0.02295   -0.00063   -0.00455
 54 H    -0.02696    0.00963   -0.01116
 55 H    -0.01968    0.02949   -0.00689
 56 H     0.02971   -0.09661   -0.08347
 57 H     0.00280   -0.01678    0.00291
 58 H     0.00289   -0.02269   -0.00223
 59 H     0.00815   -0.00381    0.00384
 60 H     0.01542   -0.00302    0.01047
 61 H     0.00729    0.01916   -0.00959
 62 H     0.00466    0.01269   -0.00398
 63 H    -0.00543   -0.02541   -0.07702
 64 H    -0.00043   -0.03985    0.00600
 65 O    -0.00580    0.00321    0.01454
 66 O    -0.01799   -0.05987   -0.14892
 67 O     0.00352    0.00999    0.00784
 68 O    -0.02210    0.05601   -0.05088
 69 O    -0.01735   -0.00215    0.00640
 70 O     0.00951    0.00619    0.01402
 71 O     0.03349   -0.01508   -0.00616
 72 O    -0.02798    0.01447    0.01561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191011    1.495797   14.207683    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464513    3.711258   14.201767    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744357    1.492942   14.206202    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025092    3.714283   14.207569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329994    4.457487   16.294789    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041771    2.236980   16.329305    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743959    4.425014   16.420707    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483570    2.252563   16.361293    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744818    5.918034   14.219787    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031659    8.159351   14.192325    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312565    5.933873   14.200388    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600542    8.165504   14.191229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611702    6.688740   16.289254    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324738    8.912771   16.291424    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037240    6.682553   16.289037    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308032    1.490449   14.202549    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.602029    3.710911   14.196572    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.181326    4.461256   16.290937    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613270    2.230318   16.284786    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178484    5.934200   14.195699    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462333    8.157851   14.187656    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752764    8.907770   16.272413    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464286    6.686583   16.291771    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188685    8.918069   16.274798    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289596    1.232315   20.059140    ( 0.0000,  0.0000,  0.0000)
  49 H      7.142031    2.091400   19.053744    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829637    2.128232   20.835494    ( 0.0000,  0.0000,  0.0000)
  51 H      2.854222    4.254160   19.847281    ( 0.0000,  0.0000,  0.0000)
  52 H      3.664068    3.865424   18.054144    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642460    3.563449   20.083743    ( 0.0000,  0.0000,  0.0000)
  54 H      0.940135    4.685463   19.027950    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478058    1.322957   20.735980    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217240    3.370945   20.083564    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432843    5.899442   20.800599    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734416    6.646656   20.967602    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802109    8.695154   20.039930    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995524    8.774474   19.012227    ( 0.0000,  0.0000,  0.0000)
  61 H      0.617188    7.854733   20.433767    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974583    8.481875   18.969063    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702822    5.644545   20.364999    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599929    7.216804   20.550676    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466000    2.109927   19.990167    ( 0.0000,  0.0000,  0.0000)
  66 O      3.820655    4.174576   19.534366    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103007    8.693311   19.928571    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850089    2.210942   21.022323    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031992    6.771992   21.077118    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822460    8.715490   19.985300    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122271    4.457391   19.975845    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120167    6.410110   20.838468    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:47:11  -5.00   +inf  -265.933042    3             
iter:   2  13:48:14  -5.16  -3.53  -265.932273    2             
iter:   3  13:49:18  -6.06  -3.63  -265.930988    2             
iter:   4  13:50:21  -6.35  -4.19  -265.930997    2             
iter:   5  13:51:25  -6.78  -4.38  -265.930949    3             
iter:   6  13:52:28  -7.43  -4.45  -265.930944    2             

Converged after 6 iterations.

Dipole moment: (29.154208, 27.032814, -0.622052) |e|*Ang

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

Kinetic:       -618.761406
Potential:     +464.232904
External:        +0.000000
XC:            -122.060890
Entropy (-ST):   -0.553287
Local:          +10.935090
--------------------------
Free energy:   -266.207587
Extrapolated:  -265.930944

Fermi level: -2.83291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.10530    0.23461
  0   295     -3.01081    0.21390
  0   296     -2.99591    0.20904
  0   297     -2.85965    0.14162

  1   294     -3.18237    0.24263
  1   295     -3.10965    0.23522
  1   296     -3.06305    0.22725
  1   297     -2.94193    0.18711



Forces in eV/Ang:
  0 Cu    0.00255    0.00474    0.03856
  1 Cu    0.00301   -0.00369    0.04810
  2 Cu   -0.01096   -0.00148    0.04331
  3 Cu   -0.00139   -0.00129    0.05124
  4 Cu    0.01397   -0.00504    0.00115
  5 Cu    0.01122    0.01446   -0.01050
  6 Cu    0.00463    0.01063   -0.00625
  7 Cu    0.00203    0.01033   -0.00170
  8 Cu   -0.00654   -0.00040   -0.00548
  9 Cu    0.00223    0.00116    0.00791
 10 Cu    0.00102    0.00016    0.00000
 11 Cu   -0.00235   -0.00077    0.00371
 12 Cu   -0.00551    0.00298    0.00830
 13 Cu   -0.00642   -0.00138    0.01390
 14 Cu    0.00265   -0.00369    0.00719
 15 Cu   -0.02288   -0.02763   -0.03346
 16 Cu   -0.00557    0.00450    0.04552
 17 Cu    0.00114    0.01200    0.03310
 18 Cu   -0.00007    0.00080    0.04974
 19 Cu    0.00486    0.00245    0.04455
 20 Cu    0.00822   -0.00651   -0.02001
 21 Cu   -0.00099    0.01040   -0.00302
 22 Cu    0.00286    0.00556   -0.00873
 23 Cu   -0.00179    0.00054    0.00130
 24 Cu   -0.00205    0.00018    0.00409
 25 Cu   -0.00260    0.00136    0.00173
 26 Cu   -0.00221    0.00376    0.00136
 27 Cu   -0.00196    0.00066    0.00404
 28 Cu   -0.00378    0.00315    0.00365
 29 Cu   -0.00559   -0.00022    0.00692
 30 Cu    0.00917   -0.00071    0.04696
 31 Cu   -0.00060   -0.01069    0.02880
 32 Cu    0.01574    0.02251    0.03906
 33 Cu    0.00621    0.00182   -0.02146
 34 Cu   -0.00366    0.00366    0.00451
 35 Cu   -0.00416    0.00209    0.00046
 36 Cu    0.00071    0.00037    0.00218
 37 Cu   -0.00541    0.00026    0.00196
 38 Cu    0.00626    0.00525    0.04944
 39 Cu   -0.00549    0.00033    0.04643
 40 Cu    0.00488   -0.00307   -0.02796
 41 Cu    0.01631   -0.02864   -0.00714
 42 Cu    0.02224    0.01128   -0.01197
 43 Cu   -0.00047    0.00198   -0.00006
 44 Cu   -0.00098    0.00087    0.00401
 45 Cu   -0.00207   -0.00477    0.00537
 46 Cu   -0.00001   -0.00786    0.00790
 47 Cu   -0.00730   -0.00725    0.00406
 48 H    -0.00762    0.00801    0.00684
 49 H     0.00958    0.00940   -0.01008
 50 H    -0.01696    0.03537   -0.00789
 51 H    -0.02679   -0.04077   -0.15017
 52 H     0.15263    0.10269    0.26087
 53 H     0.02324    0.00001   -0.00390
 54 H    -0.02785    0.01027   -0.00927
 55 H    -0.01856    0.02529   -0.00176
 56 H     0.03976   -0.11185   -0.07097
 57 H     0.00199   -0.01464    0.00435
 58 H     0.00207   -0.02301   -0.00181
 59 H     0.00783   -0.00541    0.00453
 60 H     0.01545   -0.00386    0.01164
 61 H     0.00680    0.01843   -0.00896
 62 H     0.00435    0.01200   -0.00282
 63 H    -0.00274   -0.02152   -0.07272
 64 H    -0.00211   -0.03923    0.00612
 65 O    -0.00717    0.00408    0.01343
 66 O    -0.01888   -0.05028   -0.11082
 67 O     0.00432    0.01085    0.00663
 68 O    -0.01834    0.04386   -0.04266
 69 O    -0.01398   -0.00432    0.00564
 70 O     0.00981    0.00810    0.01196
 71 O     0.03159   -0.01372   -0.00618
 72 O    -0.02998    0.00826    0.01596

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191106    1.496124   14.207869    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464502    3.711394   14.201976    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744319    1.493159   14.206358    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024949    3.714400   14.207591    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329857    4.457965   16.294710    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.041337    2.237640   16.330499    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744017    4.424843   16.422231    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483481    2.252904   16.362182    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744717    5.917888   14.220232    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031567    8.159499   14.192316    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312408    5.934038   14.200398    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600470    8.165829   14.191178    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611515    6.689233   16.289072    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324553    8.913225   16.291269    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037058    6.682903   16.288985    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307704    1.490784   14.202869    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601813    3.711037   14.196483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180876    4.461726   16.290296    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613170    2.230632   16.284542    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178440    5.934399   14.195600    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462282    8.158065   14.187625    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752643    8.907881   16.272248    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.464062    6.686786   16.291532    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188566    8.918407   16.274713    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289984    1.232289   20.059188    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141727    2.091339   19.054180    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830146    2.127236   20.837684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.855217    4.253645   19.845270    ( 0.0000,  0.0000,  0.0000)
  52 H      3.667550    3.860707   18.046119    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642640    3.563461   20.083805    ( 0.0000,  0.0000,  0.0000)
  54 H      0.939273    4.685681   19.028037    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479009    1.322262   20.738201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.216434    3.373122   20.082785    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432841    5.899224   20.800827    ( 0.0000,  0.0000,  0.0000)
  58 H      6.734208    6.646177   20.967477    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802125    8.694761   20.040008    ( 0.0000,  0.0000,  0.0000)
  60 H      3.995873    8.774332   19.012639    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616909    7.854457   20.433971    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974504    8.481746   18.969237    ( 0.0000,  0.0000,  0.0000)
  63 H      4.702351    5.643408   20.364608    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599702    7.215709   20.551093    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466795    2.110074   19.990241    ( 0.0000,  0.0000,  0.0000)
  66 O      3.821487    4.174560   19.533425    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102876    8.693176   19.928748    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851079    2.209581   21.025349    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031701    6.771972   21.077090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822446    8.714235   19.985496    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122064    4.457534   19.975831    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120154    6.409509   20.838320    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:13  -4.93   +inf  -265.929471    3             
iter:   2  13:56:16  -5.78  -3.74  -265.929168    2             
iter:   3  13:57:19  -6.52  -3.85  -265.928927    2             
iter:   4  13:58:23  -5.74  -4.02  -265.928872    3             
iter:   5  13:59:26  -6.82  -4.34  -265.928796    2             
iter:   6  14:00:29  -6.21  -4.39  -265.928829    2             
iter:   7  14:01:33  -6.94  -4.57  -265.928781    2             
iter:   8  14:02:36  -7.74  -4.82  -265.928775    2             

Converged after 8 iterations.

Dipole moment: (29.193548, 27.024345, -0.632444) |e|*Ang

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

Kinetic:       -618.414262
Potential:     +463.945324
External:        +0.000000
XC:            -122.113978
Entropy (-ST):   -0.553216
Local:          +10.930749
--------------------------
Free energy:   -266.205383
Extrapolated:  -265.928775

Fermi level: -2.84145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.11383    0.23460
  0   295     -3.01908    0.21381
  0   296     -3.00390    0.20886
  0   297     -2.86796    0.14147

  1   294     -3.19206    0.24272
  1   295     -3.11806    0.23520
  1   296     -3.07138    0.22721
  1   297     -2.95033    0.18704



Forces in eV/Ang:
  0 Cu    0.00222    0.00487    0.03822
  1 Cu    0.00317   -0.00363    0.04742
  2 Cu   -0.01086   -0.00155    0.04301
  3 Cu   -0.00173   -0.00143    0.05038
  4 Cu    0.01379   -0.00542   -0.00015
  5 Cu    0.01090    0.01393   -0.01135
  6 Cu    0.00531    0.01075   -0.00747
  7 Cu    0.00231    0.00992   -0.00233
  8 Cu   -0.00663   -0.00054   -0.00479
  9 Cu    0.00236    0.00111    0.01110
 10 Cu    0.00107    0.00078    0.00348
 11 Cu   -0.00210   -0.00073    0.00787
 12 Cu   -0.00628    0.00108    0.00926
 13 Cu   -0.00592   -0.00135    0.01384
 14 Cu    0.00468   -0.00129   -0.01336
 15 Cu   -0.02282   -0.02753   -0.03386
 16 Cu   -0.00516    0.00441    0.04506
 17 Cu    0.00138    0.01181    0.03316
 18 Cu   -0.00023    0.00075    0.04887
 19 Cu    0.00506    0.00245    0.04446
 20 Cu    0.00882   -0.00665   -0.02014
 21 Cu   -0.00020    0.01142   -0.00406
 22 Cu    0.00273    0.00626   -0.00912
 23 Cu   -0.00144    0.00021    0.00228
 24 Cu   -0.00150    0.00044    0.00329
 25 Cu   -0.00153    0.00172    0.00184
 26 Cu   -0.00247    0.00307    0.00062
 27 Cu   -0.00304    0.00013    0.00423
 28 Cu   -0.00467    0.00508    0.00547
 29 Cu   -0.00466   -0.00127    0.00694
 30 Cu    0.00939   -0.00070    0.04677
 31 Cu   -0.00041   -0.01043    0.02791
 32 Cu    0.01554    0.02240    0.03947
 33 Cu    0.00544    0.00224   -0.02244
 34 Cu   -0.00398    0.00386    0.00556
 35 Cu   -0.00466    0.00294    0.00091
 36 Cu    0.00065   -0.00180    0.00354
 37 Cu   -0.00636    0.00258    0.00647
 38 Cu    0.00601    0.00516    0.04886
 39 Cu   -0.00593    0.00037    0.04621
 40 Cu    0.00430   -0.00304   -0.02838
 41 Cu    0.01612   -0.02861   -0.00749
 42 Cu    0.02136    0.01216   -0.01320
 43 Cu   -0.00220    0.00265   -0.00095
 44 Cu   -0.00156    0.00123    0.00299
 45 Cu   -0.00192   -0.00043    0.00778
 46 Cu   -0.00010   -0.00820    0.00758
 47 Cu   -0.00712   -0.00510    0.00534
 48 H    -0.00700    0.00753    0.00598
 49 H     0.01069    0.00901   -0.00613
 50 H    -0.00851    0.03466   -0.01073
 51 H    -0.03678   -0.03647   -0.14525
 52 H     0.14137    0.09371    0.23765
 53 H     0.02153   -0.00152   -0.00367
 54 H    -0.02627    0.00908   -0.00451
 55 H    -0.02084    0.01830   -0.00479
 56 H     0.05500   -0.13624   -0.05112
 57 H    -0.00013   -0.00772    0.00619
 58 H    -0.00067   -0.02123   -0.00165
 59 H     0.00826   -0.00549    0.00389
 60 H     0.01440   -0.00374    0.01095
 61 H     0.00616    0.01780   -0.00878
 62 H     0.00426    0.01197   -0.00103
 63 H     0.00793   -0.00253   -0.05933
 64 H    -0.00942   -0.02501    0.00092
 65 O    -0.01116    0.00300    0.00907
 66 O    -0.01882   -0.01305   -0.11528
 67 O     0.00440    0.00857    0.00405
 68 O    -0.02896    0.06168   -0.07648
 69 O    -0.00916   -0.01145    0.00115
 70 O     0.00851    0.01859    0.01173
 71 O     0.03510   -0.01180   -0.01516
 72 O    -0.03080   -0.03199    0.00341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191232    1.496526   14.208107    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464509    3.711566   14.202260    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744272    1.493441   14.206588    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024762    3.714548   14.207666    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329714    4.458555   16.294595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040839    2.238418   16.331939    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744097    4.424711   16.424000    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483335    2.253294   16.363235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744597    5.917685   14.220802    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031457    8.159679   14.192297    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.312213    5.934242   14.200409    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600379    8.166226   14.191106    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.611282    6.689846   16.288855    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324316    8.913798   16.291089    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036844    6.683336   16.288918    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307286    1.491205   14.203278    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601546    3.711198   14.196378    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180335    4.462297   16.289530    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.613037    2.231021   16.284259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178383    5.934648   14.195473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462217    8.158324   14.187575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752495    8.908037   16.272045    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463791    6.687039   16.291240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188421    8.918833   16.274616    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290518    1.232266   20.059219    ( 0.0000,  0.0000,  0.0000)
  49 H      7.141301    2.091237   19.054745    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830895    2.125887   20.840582    ( 0.0000,  0.0000,  0.0000)
  51 H      2.856392    4.253121   19.842792    ( 0.0000,  0.0000,  0.0000)
  52 H      3.671541    3.854810   18.035232    ( 0.0000,  0.0000,  0.0000)
  53 H      0.642843    3.563505   20.083899    ( 0.0000,  0.0000,  0.0000)
  54 H      0.938195    4.685968   19.028167    ( 0.0000,  0.0000,  0.0000)
  55 H      4.480252    1.321226   20.741126    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215599    3.375677   20.081935    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432840    5.898988   20.801131    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733952    6.645609   20.967344    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802131    8.694219   20.040104    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996276    8.774133   19.013142    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616536    7.854068   20.434245    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974382    8.481540   18.969460    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701787    5.642003   20.364217    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599436    7.214333   20.551611    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467799    2.110224   19.990348    ( 0.0000,  0.0000,  0.0000)
  66 O      3.822523    4.175288   19.532429    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102736    8.692984   19.928961    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852336    2.207901   21.029017    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031360    6.771976   21.076990    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822407    8.712811   19.985713    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121821    4.457705   19.975801    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120172    6.408680   20.838080    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:19  -4.69   +inf  -265.927139    3             
iter:   2  14:05:22  -5.42  -3.62  -265.926634    2             
iter:   3  14:06:25  -6.32  -3.70  -265.926035    2             
iter:   4  14:07:29  -5.70  -4.02  -265.926064    3             
iter:   5  14:08:32  -6.51  -4.13  -265.925896    3             
iter:   6  14:09:36  -6.81  -4.38  -265.925857    2             
iter:   7  14:10:39  -6.66  -4.45  -265.925844    2             
iter:   8  14:11:43  -7.95  -4.61  -265.925841    2             

Converged after 8 iterations.

Dipole moment: (29.242006, 27.007748, -0.644974) |e|*Ang

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

Kinetic:       -618.125355
Potential:     +463.713825
External:        +0.000000
XC:            -122.167855
Entropy (-ST):   -0.553175
Local:          +10.930130
--------------------------
Free energy:   -266.202429
Extrapolated:  -265.925841

Fermi level: -2.85178

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.12411    0.23460
  0   295     -3.02909    0.21371
  0   296     -3.01360    0.20863
  0   297     -2.87811    0.14136

  1   294     -3.20388    0.24282
  1   295     -3.12811    0.23516
  1   296     -3.08141    0.22714
  1   297     -2.96050    0.18696



Forces in eV/Ang:
  0 Cu    0.00255    0.00438    0.03877
  1 Cu    0.00327   -0.00460    0.04814
  2 Cu   -0.01093   -0.00225    0.04367
  3 Cu   -0.00134   -0.00229    0.05138
  4 Cu    0.01346   -0.00528    0.00174
  5 Cu    0.01075    0.01418   -0.01079
  6 Cu    0.00484    0.01061   -0.00675
  7 Cu    0.00232    0.01006   -0.00232
  8 Cu   -0.00558    0.00017   -0.00620
  9 Cu    0.00292    0.00104    0.00972
 10 Cu    0.00077    0.00235    0.00361
 11 Cu   -0.00221   -0.00062    0.00831
 12 Cu   -0.00523    0.00003    0.00533
 13 Cu   -0.00436   -0.00177    0.00846
 14 Cu    0.00632    0.00644   -0.03917
 15 Cu   -0.02249   -0.02727   -0.03950
 16 Cu   -0.00548    0.00507    0.04585
 17 Cu    0.00102    0.01270    0.03357
 18 Cu    0.00015    0.00137    0.04966
 19 Cu    0.00532    0.00315    0.04444
 20 Cu    0.00879   -0.00652   -0.02046
 21 Cu   -0.00092    0.01203   -0.00280
 22 Cu    0.00262    0.00685   -0.00834
 23 Cu   -0.00127   -0.00026    0.00121
 24 Cu   -0.00227   -0.00038    0.00182
 25 Cu   -0.00227    0.00029    0.00123
 26 Cu   -0.00196    0.00208   -0.00150
 27 Cu   -0.00316   -0.00202   -0.00003
 28 Cu   -0.00613    0.00581    0.00254
 29 Cu   -0.00420   -0.00191    0.00264
 30 Cu    0.00914   -0.00140    0.04698
 31 Cu   -0.00089   -0.01126    0.02894
 32 Cu    0.01538    0.02258    0.04065
 33 Cu    0.00589    0.00243   -0.02085
 34 Cu   -0.00464    0.00520    0.00419
 35 Cu   -0.00455    0.00339    0.00077
 36 Cu   -0.00097   -0.00263   -0.00061
 37 Cu   -0.00746    0.00414    0.00338
 38 Cu    0.00597    0.00599    0.04973
 39 Cu   -0.00581    0.00119    0.04652
 40 Cu    0.00427   -0.00273   -0.02817
 41 Cu    0.01600   -0.02940   -0.00630
 42 Cu    0.02193    0.01247   -0.01149
 43 Cu   -0.00137    0.00175   -0.00175
 44 Cu   -0.00130    0.00053    0.00148
 45 Cu   -0.00220    0.00050    0.00396
 46 Cu    0.00021   -0.00763    0.00292
 47 Cu   -0.00537   -0.00455    0.00174
 48 H    -0.00488    0.00606    0.00608
 49 H     0.01127    0.00872    0.00083
 50 H    -0.00135    0.03289   -0.00878
 51 H    -0.04423   -0.03262   -0.14149
 52 H     0.12904    0.07839    0.20776
 53 H     0.02037   -0.00331   -0.00266
 54 H    -0.02572    0.00834    0.00198
 55 H    -0.02079    0.01337   -0.00247
 56 H     0.06457   -0.14548   -0.03778
 57 H    -0.00226   -0.00084    0.00887
 58 H    -0.00463   -0.02013   -0.00147
 59 H     0.00831   -0.00621    0.00411
 60 H     0.01418   -0.00381    0.01034
 61 H     0.00540    0.01710   -0.00802
 62 H     0.00428    0.01175    0.00232
 63 H     0.01700    0.01373   -0.04639
 64 H    -0.01802   -0.01156   -0.00339
 65 O    -0.01678    0.00406    0.00321
 66 O    -0.00886   -0.00333   -0.07505
 67 O     0.00461    0.00714    0.00156
 68 O    -0.03455    0.06335   -0.09473
 69 O    -0.00224   -0.01828   -0.00155
 70 O     0.00785    0.02555    0.01225
 71 O     0.03499   -0.00803   -0.02159
 72 O    -0.03015   -0.06644   -0.00304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191397    1.497018   14.208382    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464545    3.711777   14.202627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744214    1.493810   14.206905    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024527    3.714730   14.207812    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329572    4.459260   16.294407    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.040279    2.239326   16.333622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744229    4.424706   16.425754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.483105    2.253711   16.364375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744459    5.917413   14.221502    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031315    8.159885   14.192252    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311965    5.934476   14.200416    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600271    8.166694   14.190991    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610995    6.690568   16.288558    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.324002    8.914520   16.290853    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036595    6.683855   16.288794    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306755    1.491741   14.203781    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.601219    3.711404   14.196253    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179680    4.462967   16.288584    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612850    2.231514   16.283907    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178317    5.934945   14.195305    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462138    8.158629   14.187492    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752312    8.908251   16.271767    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463474    6.687344   16.290847    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188260    8.919359   16.274473    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291232    1.232237   20.059237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.140755    2.091094   19.055520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831974    2.124164   20.844269    ( 0.0000,  0.0000,  0.0000)
  51 H      2.857660    4.252605   19.839672    ( 0.0000,  0.0000,  0.0000)
  52 H      3.676100    3.847511   18.021034    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643080    3.563567   20.084036    ( 0.0000,  0.0000,  0.0000)
  54 H      0.936855    4.686332   19.028410    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481798    1.319784   20.744845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.214889    3.378443   20.081061    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432818    5.898797   20.801551    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733602    6.644935   20.967201    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802136    8.693494   20.040225    ( 0.0000,  0.0000,  0.0000)
  60 H      3.996751    8.773864   19.013749    ( 0.0000,  0.0000,  0.0000)
  61 H      0.616058    7.853562   20.434599    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974218    8.481259   18.969773    ( 0.0000,  0.0000,  0.0000)
  63 H      4.701227    5.640468   20.363902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.599026    7.212759   20.552196    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468969    2.110388   19.990439    ( 0.0000,  0.0000,  0.0000)
  66 O      3.823874    4.176940   19.531649    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102592    8.692721   19.929193    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853796    2.205950   21.033124    ( 0.0000,  0.0000,  0.0000)
  69 O      0.031031    6.771922   21.076784    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822344    8.711288   19.985971    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121565    4.457938   19.975671    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120203    6.407193   20.837673    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:41  -4.48   +inf  -265.926094    3             
iter:   2  14:14:44  -4.99  -3.40  -265.924757    3             
iter:   3  14:15:48  -5.86  -3.53  -265.922884    2             
iter:   4  14:16:51  -5.45  -3.87  -265.922674    2             
iter:   5  14:17:55  -6.31  -4.04  -265.922457    3             
iter:   6  14:18:58  -6.47  -4.23  -265.922426    2             
iter:   7  14:20:02  -6.34  -4.33  -265.922471    2             
iter:   8  14:21:05  -7.56  -4.52  -265.922443    2             

Converged after 8 iterations.

Dipole moment: (29.295898, 26.980779, -0.661360) |e|*Ang

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

Kinetic:       -617.935608
Potential:     +463.579054
External:        +0.000000
XC:            -122.218340
Entropy (-ST):   -0.553035
Local:          +10.928968
--------------------------
Free energy:   -266.198961
Extrapolated:  -265.922443

Fermi level: -2.86531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13779    0.23462
  0   295     -3.04226    0.21360
  0   296     -3.02623    0.20832
  0   297     -2.89124    0.14111

  1   294     -3.21928    0.24295
  1   295     -3.14141    0.23513
  1   296     -3.09463    0.22708
  1   297     -2.97372    0.18681



Forces in eV/Ang:
  0 Cu    0.00156    0.00553    0.03984
  1 Cu    0.00338   -0.00259    0.04861
  2 Cu   -0.01066   -0.00092    0.04386
  3 Cu   -0.00233   -0.00064    0.05125
  4 Cu    0.01316   -0.00513    0.00191
  5 Cu    0.01096    0.01572   -0.00976
  6 Cu    0.00491    0.01082   -0.00667
  7 Cu    0.00248    0.01136    0.00037
  8 Cu   -0.00781   -0.00153   -0.00515
  9 Cu    0.00097    0.00107    0.00737
 10 Cu    0.00130   -0.00045    0.00266
 11 Cu   -0.00066   -0.00104    0.00493
 12 Cu   -0.00083    0.00215    0.00382
 13 Cu   -0.00057   -0.00746    0.00463
 14 Cu    0.00380    0.01951   -0.06582
 15 Cu   -0.02625   -0.02875   -0.04039
 16 Cu   -0.00494    0.00390    0.04634
 17 Cu    0.00180    0.01078    0.03401
 18 Cu   -0.00062    0.00039    0.05023
 19 Cu    0.00503    0.00123    0.04632
 20 Cu    0.00814   -0.00692   -0.01851
 21 Cu   -0.00138    0.01194   -0.00290
 22 Cu    0.00234    0.00594   -0.00845
 23 Cu   -0.00110    0.00177   -0.00073
 24 Cu   -0.00072    0.00095    0.00192
 25 Cu   -0.00072    0.00252    0.00102
 26 Cu   -0.00337    0.00278    0.00165
 27 Cu   -0.00219    0.00159    0.00265
 28 Cu   -0.00312    0.00311    0.00380
 29 Cu   -0.00228    0.00239    0.00284
 30 Cu    0.00986    0.00002    0.04810
 31 Cu    0.00001   -0.00950    0.02807
 32 Cu    0.01466    0.02476    0.04373
 33 Cu    0.00568    0.00330   -0.02126
 34 Cu   -0.00294    0.00211    0.00386
 35 Cu   -0.00358    0.00242   -0.00059
 36 Cu   -0.00149   -0.00072    0.00049
 37 Cu   -0.00604    0.00049    0.00442
 38 Cu    0.00620    0.00457    0.04969
 39 Cu   -0.00630   -0.00085    0.04740
 40 Cu    0.00443   -0.00309   -0.02785
 41 Cu    0.01624   -0.03075   -0.00453
 42 Cu    0.02238    0.01186   -0.01262
 43 Cu   -0.00287    0.00257   -0.00073
 44 Cu   -0.00152    0.00126    0.00214
 45 Cu   -0.00188   -0.00188    0.00531
 46 Cu   -0.00206   -0.00433    0.00452
 47 Cu   -0.00869   -0.00612    0.00379
 48 H    -0.00316    0.00514    0.00574
 49 H     0.01055    0.00789    0.00425
 50 H     0.00210    0.03169   -0.00677
 51 H    -0.05008   -0.02755   -0.13558
 52 H     0.11432    0.05970    0.17476
 53 H     0.02015   -0.00334   -0.00210
 54 H    -0.02608    0.00896    0.00363
 55 H    -0.02081    0.00919   -0.00072
 56 H     0.06803   -0.14040   -0.02964
 57 H    -0.00142    0.00044    0.00953
 58 H    -0.00668   -0.01902   -0.00128
 59 H     0.00770   -0.00680    0.00417
 60 H     0.01408   -0.00391    0.00876
 61 H     0.00490    0.01629   -0.00761
 62 H     0.00386    0.01098    0.00322
 63 H     0.01510    0.01034   -0.04492
 64 H    -0.01849   -0.01067   -0.00334
 65 O    -0.02007    0.00364    0.00146
 66 O     0.00720   -0.00796   -0.02569
 67 O     0.00419    0.00584    0.00038
 68 O    -0.03764    0.06361   -0.11418
 69 O    -0.00158   -0.01804   -0.00214
 70 O     0.00895    0.02985    0.01403
 71 O     0.03371   -0.00773   -0.02320
 72 O    -0.02594   -0.06489   -0.00123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191567    1.497585   14.208700    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464593    3.712032   14.203069    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744154    1.494240   14.207311    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024256    3.714941   14.208005    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329483    4.460118   16.294128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039686    2.240304   16.335544    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744401    4.425021   16.427089    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482701    2.254091   16.365535    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744301    5.917092   14.222320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.031157    8.160138   14.192184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311679    5.934772   14.200418    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.600123    8.167251   14.190866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610659    6.691452   16.288212    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323632    8.915376   16.290577    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036329    6.684519   16.288617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306116    1.492370   14.204391    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600835    3.711654   14.196093    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178902    4.463764   16.287466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612611    2.232077   16.283500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178221    5.935305   14.195105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.462039    8.158993   14.187384    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.752091    8.908497   16.271432    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.463078    6.687732   16.290372    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.188030    8.919961   16.274310    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292155    1.232200   20.059246    ( 0.0000,  0.0000,  0.0000)
  49 H      7.140086    2.090910   19.056569    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833441    2.122084   20.848806    ( 0.0000,  0.0000,  0.0000)
  51 H      2.858894    4.252130   19.835695    ( 0.0000,  0.0000,  0.0000)
  52 H      3.681273    3.838574   18.003138    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643380    3.563643   20.084222    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935185    4.686802   19.028800    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483633    1.317885   20.749422    ( 0.0000,  0.0000,  0.0000)
  56 H      4.214459    3.381299   20.080154    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432784    5.898672   20.802117    ( 0.0000,  0.0000,  0.0000)
  58 H      6.733121    6.644128   20.967050    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802144    8.692555   20.040379    ( 0.0000,  0.0000,  0.0000)
  60 H      3.997321    8.773510   19.014464    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615467    7.852949   20.435030    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974009    8.480907   18.970198    ( 0.0000,  0.0000,  0.0000)
  63 H      4.700671    5.638764   20.363610    ( 0.0000,  0.0000,  0.0000)
  64 H      4.598431    7.210959   20.552848    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470250    2.110568   19.990498    ( 0.0000,  0.0000,  0.0000)
  66 O      3.825758    4.179530   19.531571    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102447    8.692378   19.929433    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855376    2.203820   21.037299    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030721    6.771782   21.076455    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822279    8.709751   19.986315    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121330    4.458233   19.975382    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120255    6.404912   20.837106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:23:04  -4.30   +inf  -265.923823    3             
iter:   2  14:24:07  -4.95  -3.37  -265.921784    2             
iter:   3  14:25:10  -5.79  -3.48  -265.919727    2             
iter:   4  14:26:14  -5.02  -3.79  -265.919557    3             
iter:   5  14:27:17  -5.99  -3.92  -265.918981    3             
iter:   6  14:28:21  -6.13  -4.13  -265.918896    2             
iter:   7  14:29:24  -6.01  -4.22  -265.918948    2             
iter:   8  14:30:28  -7.18  -4.35  -265.918891    2             
iter:   9  14:31:31  -6.54  -4.46  -265.918851    2             
iter:  10  14:32:35  -7.38  -4.59  -265.918852    2             
iter:  11  14:33:38  -7.78  -4.73  -265.918855    2             

Converged after 11 iterations.

Dipole moment: (29.353919, 26.945476, -0.681004) |e|*Ang

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

Kinetic:       -617.792194
Potential:     +463.500283
External:        +0.000000
XC:            -122.273363
Entropy (-ST):   -0.552937
Local:          +10.922887
--------------------------
Free energy:   -266.195324
Extrapolated:  -265.918855

Fermi level: -2.88164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15438    0.23466
  0   295     -3.05799    0.21341
  0   296     -3.04128    0.20788
  0   297     -2.90717    0.14087

  1   294     -3.23788    0.24310
  1   295     -3.15750    0.23510
  1   296     -3.11045    0.22697
  1   297     -2.98959    0.18660



Forces in eV/Ang:
  0 Cu    0.00207    0.00463    0.03935
  1 Cu    0.00341   -0.00448    0.04862
  2 Cu   -0.01088   -0.00216    0.04345
  3 Cu   -0.00172   -0.00243    0.05165
  4 Cu    0.01295   -0.00534    0.00279
  5 Cu    0.01117    0.01536   -0.01027
  6 Cu    0.00409    0.01079   -0.00652
  7 Cu    0.00209    0.01110   -0.00086
  8 Cu   -0.00690   -0.00049   -0.00680
  9 Cu    0.00079    0.00109    0.00892
 10 Cu    0.00065    0.00140    0.00427
 11 Cu   -0.00027   -0.00078    0.00878
 12 Cu   -0.00497   -0.00057    0.00926
 13 Cu   -0.00531   -0.00014    0.00875
 14 Cu    0.00753    0.02394   -0.10116
 15 Cu   -0.01955   -0.02155   -0.03680
 16 Cu   -0.00559    0.00500    0.04635
 17 Cu    0.00125    0.01289    0.03358
 18 Cu   -0.00008    0.00143    0.05049
 19 Cu    0.00544    0.00290    0.04511
 20 Cu    0.00821   -0.00655   -0.02028
 21 Cu   -0.00192    0.01295   -0.00260
 22 Cu    0.00208    0.00718   -0.00804
 23 Cu   -0.00110    0.00228   -0.00039
 24 Cu   -0.00231   -0.00010    0.00027
 25 Cu   -0.00070    0.00125    0.00074
 26 Cu   -0.00258    0.00137   -0.00070
 27 Cu   -0.00325   -0.00189    0.00327
 28 Cu   -0.00652    0.00451    0.00611
 29 Cu   -0.00285   -0.00144    0.00641
 30 Cu    0.00957   -0.00128    0.04690
 31 Cu   -0.00063   -0.01143    0.02831
 32 Cu    0.01435    0.02443    0.04424
 33 Cu    0.00622    0.00367   -0.01983
 34 Cu   -0.00354    0.00407    0.00235
 35 Cu   -0.00370    0.00396   -0.00046
 36 Cu    0.00048   -0.00352    0.00451
 37 Cu   -0.00765    0.00639    0.00935
 38 Cu    0.00632    0.00586    0.04993
 39 Cu   -0.00614    0.00098    0.04683
 40 Cu    0.00435   -0.00241   -0.02876
 41 Cu    0.01594   -0.03118   -0.00415
 42 Cu    0.02277    0.01277   -0.01161
 43 Cu   -0.00310    0.00224   -0.00173
 44 Cu   -0.00111    0.00038    0.00045
 45 Cu   -0.00258    0.00259    0.00909
 46 Cu   -0.00041   -0.00623    0.00633
 47 Cu   -0.00529   -0.00462    0.00462
 48 H    -0.00404    0.00657    0.00420
 49 H     0.00782    0.00742   -0.00109
 50 H    -0.00097    0.03314   -0.01089
 51 H    -0.04955   -0.02170   -0.12344
 52 H     0.09828    0.03778    0.15017
 53 H     0.01983   -0.00110   -0.00330
 54 H    -0.02697    0.01050   -0.00371
 55 H    -0.02294    0.00602   -0.00673
 56 H     0.06581   -0.12623   -0.02327
 57 H     0.00312   -0.00543    0.00658
 58 H    -0.00538   -0.01756   -0.00115
 59 H     0.00751   -0.00601    0.00323
 60 H     0.01303   -0.00342    0.00642
 61 H     0.00504    0.01490   -0.00763
 62 H     0.00334    0.00960   -0.00009
 63 H     0.00147   -0.01401   -0.05658
 64 H    -0.00749   -0.02378    0.00121
 65 O    -0.01745   -0.00067    0.00993
 66 O     0.02547   -0.01467   -0.01065
 67 O     0.00350    0.00302    0.00460
 68 O    -0.03633    0.07112   -0.14409
 69 O    -0.01034   -0.01006   -0.00148
 70 O     0.00928    0.03258    0.01710
 71 O     0.03186   -0.01142   -0.01855
 72 O    -0.02006   -0.02399    0.00448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191743    1.498251   14.209032    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464655    3.712341   14.203638    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744083    1.494769   14.207848    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023952    3.715186   14.208325    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329394    4.461111   16.293842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038971    2.241478   16.337835    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744697    4.425810   16.427263    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.482163    2.254495   16.366708    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.744119    5.916726   14.223278    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030953    8.160429   14.192065    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.311348    5.935123   14.200412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599937    8.167890   14.190695    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.610249    6.692465   16.287826    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.323137    8.916417   16.290300    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036032    6.685291   16.288442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305337    1.493142   14.205109    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.600377    3.711981   14.195895    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178020    4.464655   16.286222    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.612276    2.232817   16.283119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.178081    5.935738   14.194852    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461921    8.159411   14.187224    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751815    8.908848   16.271102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462620    6.688175   16.289840    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187761    8.920663   16.274144    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293304    1.232184   20.059227    ( 0.0000,  0.0000,  0.0000)
  49 H      7.139251    2.090687   19.057855    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835297    2.119678   20.854228    ( 0.0000,  0.0000,  0.0000)
  51 H      2.860026    4.251769   19.830671    ( 0.0000,  0.0000,  0.0000)
  52 H      3.687058    3.827478   17.980832    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643777    3.563769   20.084445    ( 0.0000,  0.0000,  0.0000)
  54 H      0.933073    4.687436   19.029244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485721    1.315440   20.754870    ( 0.0000,  0.0000,  0.0000)
  56 H      4.214425    3.384294   20.079188    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432808    5.898526   20.802814    ( 0.0000,  0.0000,  0.0000)
  58 H      6.732504    6.643161   20.966890    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802166    8.691366   20.040564    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998005    8.773056   19.015277    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614758    7.852217   20.435538    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973748    8.480471   18.970705    ( 0.0000,  0.0000,  0.0000)
  63 H      4.699923    5.636479   20.363068    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597775    7.208658   20.553645    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471670    2.110701   19.990657    ( 0.0000,  0.0000,  0.0000)
  66 O      3.828563    4.183096   19.532444    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102296    8.691905   19.929751    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857048    2.201722   21.040878    ( 0.0000,  0.0000,  0.0000)
  69 O      0.030290    6.771645   21.075994    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822234    8.708288   19.986828    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121138    4.458529   19.974952    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120384    6.402273   20.836450    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:35:19  -4.16   +inf  -265.919358    3             
iter:   2  14:36:23  -5.20  -3.45  -265.918051    3             
iter:   3  14:37:26  -5.79  -3.56  -265.917015    2             
iter:   4  14:38:30  -5.17  -3.68  -265.916224    3             
iter:   5  14:39:33  -5.75  -3.84  -265.915807    2             
iter:   6  14:40:36  -5.68  -4.04  -265.916051    2             
iter:   7  14:41:40  -6.14  -4.06  -265.915748    2             
iter:   8  14:42:43  -6.31  -4.23  -265.915714    2             
iter:   9  14:43:47  -7.08  -4.38  -265.915692    2             
iter:  10  14:44:50  -6.74  -4.43  -265.915720    2             
iter:  11  14:45:54  -7.29  -4.63  -265.915725    2             
iter:  12  14:46:57  -7.84  -4.82  -265.915712    2             

Converged after 12 iterations.

Dipole moment: (29.428671, 26.893747, -0.703780) |e|*Ang

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

Kinetic:       -617.506960
Potential:     +463.297242
External:        +0.000000
XC:            -122.348345
Entropy (-ST):   -0.552771
Local:          +10.918736
--------------------------
Free energy:   -266.192098
Extrapolated:  -265.915712

Fermi level: -2.90055

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17339    0.23467
  0   295     -3.07630    0.21322
  0   296     -3.05872    0.20736
  0   297     -2.92560    0.14057

  1   294     -3.25960    0.24329
  1   295     -3.17606    0.23505
  1   296     -3.12875    0.22684
  1   297     -3.00807    0.18639



Forces in eV/Ang:
  0 Cu    0.00194    0.00538    0.03993
  1 Cu    0.00386   -0.00407    0.04891
  2 Cu   -0.01119   -0.00160    0.04422
  3 Cu   -0.00213   -0.00206    0.05195
  4 Cu    0.01250   -0.00554    0.00335
  5 Cu    0.01065    0.01640   -0.00948
  6 Cu    0.00412    0.01073   -0.00685
  7 Cu    0.00241    0.01207    0.00003
  8 Cu   -0.00795   -0.00228   -0.00849
  9 Cu   -0.00150    0.00087    0.00470
 10 Cu    0.00011   -0.00004    0.00279
 11 Cu    0.00170   -0.00083    0.00616
 12 Cu   -0.00654   -0.00081    0.01103
 13 Cu   -0.00877    0.00349    0.01067
 14 Cu    0.00834    0.03373   -0.14003
 15 Cu   -0.01359   -0.01524   -0.03346
 16 Cu   -0.00532    0.00438    0.04650
 17 Cu    0.00129    0.01255    0.03415
 18 Cu   -0.00010    0.00083    0.05053
 19 Cu    0.00597    0.00229    0.04515
 20 Cu    0.00872   -0.00626   -0.01939
 21 Cu   -0.00208    0.01308   -0.00232
 22 Cu    0.00194    0.00731   -0.00780
 23 Cu   -0.00118    0.00570   -0.00321
 24 Cu   -0.00196   -0.00021   -0.00064
 25 Cu    0.00018    0.00256   -0.00030
 26 Cu   -0.00237    0.00102   -0.00097
 27 Cu   -0.00337   -0.00069    0.00249
 28 Cu   -0.00640    0.00308    0.00602
 29 Cu   -0.00190   -0.00015    0.00714
 30 Cu    0.01003   -0.00068    0.04752
 31 Cu   -0.00066   -0.01102    0.02829
 32 Cu    0.01398    0.02557    0.04698
 33 Cu    0.00609    0.00423   -0.01947
 34 Cu   -0.00206    0.00225   -0.00021
 35 Cu   -0.00288    0.00412   -0.00279
 36 Cu    0.00193   -0.00359    0.00590
 37 Cu   -0.00822    0.00581    0.01030
 38 Cu    0.00609    0.00534    0.04993
 39 Cu   -0.00668    0.00045    0.04691
 40 Cu    0.00376   -0.00184   -0.02797
 41 Cu    0.01564   -0.03212   -0.00192
 42 Cu    0.02262    0.01267   -0.01118
 43 Cu   -0.00370    0.00362   -0.00258
 44 Cu   -0.00196    0.00020   -0.00036
 45 Cu   -0.00302    0.00296    0.00998
 46 Cu   -0.00061   -0.00365    0.00615
 47 Cu   -0.00522   -0.00531    0.00352
 48 H    -0.00423    0.00746    0.00321
 49 H     0.00389    0.00653   -0.00489
 50 H    -0.00851    0.03350   -0.01202
 51 H    -0.02776   -0.01805   -0.11116
 52 H     0.08284    0.00757    0.12292
 53 H     0.01943    0.00025   -0.00415
 54 H    -0.02947    0.01279   -0.01103
 55 H    -0.02239    0.00593   -0.01008
 56 H     0.05877   -0.10353   -0.01567
 57 H     0.00701   -0.01050    0.00448
 58 H    -0.00552   -0.01723   -0.00149
 59 H     0.00768   -0.00516    0.00317
 60 H     0.01197   -0.00297    0.00918
 61 H     0.00455    0.01230   -0.00703
 62 H     0.00268    0.00789   -0.00231
 63 H    -0.00931   -0.03353   -0.06264
 64 H     0.00231   -0.03612    0.00620
 65 O    -0.01456   -0.00325    0.01683
 66 O     0.02477   -0.02370    0.03690
 67 O     0.00387    0.00251    0.00633
 68 O    -0.02737    0.06314   -0.15151
 69 O    -0.01520   -0.00325    0.00018
 70 O     0.00957    0.03133    0.01425
 71 O     0.02845   -0.01302   -0.01167
 72 O    -0.01717    0.00797    0.00863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191881    1.498977   14.209320    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464693    3.712701   14.204284    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743997    1.495371   14.208500    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023654    3.715459   14.208752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329266    4.462231   16.293615    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.038046    2.242918   16.340574    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745164    4.427336   16.425223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.481540    2.254962   16.367827    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743909    5.916389   14.224318    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030704    8.160753   14.191882    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310988    5.935556   14.200382    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599709    8.168608   14.190472    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609755    6.693618   16.287398    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.322498    8.917629   16.290040    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035716    6.686190   16.288306    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304434    1.494036   14.205897    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599855    3.712402   14.195615    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177078    4.465623   16.284907    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611809    2.233739   16.282814    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177878    5.936272   14.194528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461764    8.159880   14.186999    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751469    8.909314   16.270825    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.462100    6.688696   16.289272    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187439    8.921430   16.273969    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294656    1.232228   20.059175    ( 0.0000,  0.0000,  0.0000)
  49 H      7.138207    2.090435   19.059300    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837372    2.117089   20.860444    ( 0.0000,  0.0000,  0.0000)
  51 H      2.861313    4.251535   19.824386    ( 0.0000,  0.0000,  0.0000)
  52 H      3.693464    3.813825   17.954188    ( 0.0000,  0.0000,  0.0000)
  53 H      0.644329    3.563968   20.084679    ( 0.0000,  0.0000,  0.0000)
  54 H      0.930381    4.688311   19.029589    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487979    1.312506   20.761061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.214870    3.387448   20.078134    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432976    5.898246   20.803620    ( 0.0000,  0.0000,  0.0000)
  58 H      6.731738    6.641981   20.966712    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802232    8.689927   20.040790    ( 0.0000,  0.0000,  0.0000)
  60 H      3.998825    8.772499   19.016261    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613942    7.851374   20.436105    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973436    8.479956   18.971248    ( 0.0000,  0.0000,  0.0000)
  63 H      4.698791    5.633201   20.361955    ( 0.0000,  0.0000,  0.0000)
  64 H      4.597225    7.205542   20.554682    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473219    2.110739   19.991078    ( 0.0000,  0.0000,  0.0000)
  66 O      3.832337    4.187418   19.535056    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102159    8.691307   19.930196    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858849    2.199766   21.043239    ( 0.0000,  0.0000,  0.0000)
  69 O      0.029616    6.771607   21.075432    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822246    8.706983   19.987509    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121030    4.458759   19.974452    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120574    6.399800   20.835803    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:48:38  -4.00   +inf  -265.920145    3             
iter:   2  14:49:42  -4.94  -3.34  -265.917859    3             
iter:   3  14:50:45  -5.66  -3.44  -265.915749    3             
iter:   4  14:51:48  -4.94  -3.66  -265.914737    3             
iter:   5  14:52:52  -5.62  -3.74  -265.914098    3             
iter:   6  14:53:55  -5.62  -3.94  -265.914321    2             
iter:   7  14:54:59  -5.92  -4.01  -265.913955    2             
iter:   8  14:56:02  -6.62  -4.15  -265.913909    2             
iter:   9  14:57:05  -7.30  -4.29  -265.913902    2             
iter:  10  14:58:08  -6.59  -4.27  -265.913911    2             
iter:  11  14:59:12  -7.35  -4.58  -265.913922    2             
iter:  12  15:00:15  -7.76  -4.81  -265.913911    2             

Converged after 12 iterations.

Dipole moment: (29.529471, 26.826477, -0.730559) |e|*Ang

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

Kinetic:       -617.128800
Potential:     +463.017636
External:        +0.000000
XC:            -122.442178
Entropy (-ST):   -0.552584
Local:          +10.915723
--------------------------
Free energy:   -266.190202
Extrapolated:  -265.913911

Fermi level: -2.92282

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.19574    0.23468
  0   295     -3.09787    0.21300
  0   296     -3.07917    0.20671
  0   297     -2.94731    0.14023

  1   294     -3.28528    0.24351
  1   295     -3.19787    0.23498
  1   296     -3.15031    0.22669
  1   297     -3.02983    0.18615



Forces in eV/Ang:
  0 Cu    0.00184    0.00515    0.04023
  1 Cu    0.00397   -0.00496    0.04940
  2 Cu   -0.01108   -0.00199    0.04442
  3 Cu   -0.00215   -0.00303    0.05235
  4 Cu    0.01216   -0.00587    0.00521
  5 Cu    0.01094    0.01706   -0.00929
  6 Cu    0.00331    0.01043   -0.00637
  7 Cu    0.00217    0.01260    0.00059
  8 Cu   -0.00822   -0.00239   -0.00848
  9 Cu   -0.00409    0.00014   -0.00073
 10 Cu   -0.00013   -0.00067    0.00149
 11 Cu    0.00404   -0.00152    0.00198
 12 Cu   -0.00376   -0.00108    0.00884
 13 Cu   -0.00990    0.00542    0.00857
 14 Cu    0.00718    0.04630   -0.18209
 15 Cu   -0.00947   -0.00866   -0.03249
 16 Cu   -0.00550    0.00476    0.04689
 17 Cu    0.00124    0.01348    0.03421
 18 Cu   -0.00007    0.00125    0.05098
 19 Cu    0.00608    0.00298    0.04514
 20 Cu    0.00824   -0.00590   -0.01983
 21 Cu   -0.00307    0.01400   -0.00185
 22 Cu    0.00157    0.00808   -0.00753
 23 Cu   -0.00106    0.00876   -0.00755
 24 Cu   -0.00219    0.00038   -0.00144
 25 Cu    0.00015    0.00246   -0.00049
 26 Cu   -0.00263    0.00083   -0.00103
 27 Cu   -0.00313   -0.00064    0.00114
 28 Cu   -0.00646    0.00275    0.00510
 29 Cu    0.00004    0.00285    0.00478
 30 Cu    0.01004   -0.00106    0.04763
 31 Cu   -0.00073   -0.01195    0.02815
 32 Cu    0.01324    0.02636    0.04930
 33 Cu    0.00664    0.00467   -0.01839
 34 Cu   -0.00150    0.00161   -0.00118
 35 Cu   -0.00195    0.00362   -0.00250
 36 Cu    0.00055   -0.00364    0.00436
 37 Cu   -0.00839    0.00559    0.00928
 38 Cu    0.00626    0.00576    0.05016
 39 Cu   -0.00673    0.00122    0.04680
 40 Cu    0.00386   -0.00113   -0.02865
 41 Cu    0.01555   -0.03327   -0.00071
 42 Cu    0.02344    0.01325   -0.01081
 43 Cu   -0.00342    0.00325   -0.00216
 44 Cu   -0.00175    0.00057   -0.00112
 45 Cu   -0.00308    0.00306    0.00891
 46 Cu   -0.00196    0.00006    0.00353
 47 Cu   -0.00514   -0.00461    0.00196
 48 H    -0.00281    0.00563    0.00322
 49 H     0.00221    0.00560    0.00192
 50 H    -0.00969    0.03179   -0.01558
 51 H    -0.00020   -0.01705   -0.09074
 52 H     0.06905   -0.03041    0.09688
 53 H     0.01728   -0.00263   -0.00429
 54 H    -0.03087    0.01258   -0.00748
 55 H    -0.01989    0.00759   -0.01509
 56 H     0.05280   -0.09049    0.00505
 57 H     0.00583   -0.00514    0.00602
 58 H    -0.01036   -0.01644   -0.00261
 59 H     0.00917   -0.00334    0.00361
 60 H     0.01119   -0.00168    0.01378
 61 H     0.00272    0.00866   -0.00551
 62 H     0.00248    0.00685    0.00032
 63 H    -0.00050   -0.01683   -0.04357
 64 H    -0.00340   -0.02282    0.00335
 65 O    -0.01490   -0.00317    0.01118
 66 O     0.01006   -0.01983    0.05750
 67 O     0.00426    0.00200    0.00189
 68 O    -0.02802    0.05492   -0.15020
 69 O    -0.01002   -0.00773   -0.00100
 70 O     0.00720    0.02926    0.00890
 71 O     0.02658   -0.00765   -0.01780
 72 O    -0.01777   -0.02635   -0.00402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191933    1.499748   14.209520    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464639    3.713099   14.204904    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743892    1.496028   14.209252    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023430    3.715738   14.209219    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329141    4.463467   16.293449    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.036834    2.244698   16.343788    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745823    4.430068   16.419270    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480862    2.255568   16.368738    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743670    5.916183   14.225321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030394    8.161124   14.191611    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310599    5.936080   14.200322    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599420    8.169403   14.190191    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.609172    6.694909   16.286907    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.321681    8.919022   16.289805    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035423    6.687286   16.288188    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303407    1.495050   14.206738    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.599279    3.712926   14.195249    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176065    4.466642   16.283520    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.611163    2.234868   16.282613    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177600    5.936917   14.194131    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461565    8.160409   14.186691    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.751036    8.909912   16.270623    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.461486    6.689361   16.288636    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.187038    8.922246   16.273764    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296227    1.232327   20.059107    ( 0.0000,  0.0000,  0.0000)
  49 H      7.136932    2.090165   19.061044    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839585    2.114459   20.867298    ( 0.0000,  0.0000,  0.0000)
  51 H      2.863272    4.251381   19.816707    ( 0.0000,  0.0000,  0.0000)
  52 H      3.700559    3.796737   17.923159    ( 0.0000,  0.0000,  0.0000)
  53 H      0.645083    3.564174   20.084904    ( 0.0000,  0.0000,  0.0000)
  54 H      0.926915    4.689493   19.029866    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490345    1.309178   20.767810    ( 0.0000,  0.0000,  0.0000)
  56 H      4.215944    3.390577   20.077302    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433297    5.897907   20.804594    ( 0.0000,  0.0000,  0.0000)
  58 H      6.730683    6.640518   20.966485    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802420    8.688253   20.041085    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999820    8.771852   19.017572    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613000    7.850398   20.436731    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973083    8.479378   18.971880    ( 0.0000,  0.0000,  0.0000)
  63 H      4.697442    5.629154   20.360391    ( 0.0000,  0.0000,  0.0000)
  64 H      4.596655    7.201737   20.555922    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474820    2.110668   19.991713    ( 0.0000,  0.0000,  0.0000)
  66 O      3.836853    4.192518   19.540039    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102067    8.690586   19.930694    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860612    2.198095   21.043651    ( 0.0000,  0.0000,  0.0000)
  69 O      0.028748    6.771543   21.074743    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822309    8.705940   19.988303    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121106    4.458990   19.973678    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120721    6.396693   20.834905    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:01:56  -3.81   +inf  -265.926797    3             
iter:   2  15:02:59  -4.53  -3.17  -265.922442    2             
iter:   3  15:04:03  -5.45  -3.26  -265.916833    2             
iter:   4  15:05:06  -4.76  -3.60  -265.915631    3             
iter:   5  15:06:09  -5.56  -3.65  -265.914732    3             
iter:   6  15:07:12  -5.64  -3.86  -265.914886    2             
iter:   7  15:08:16  -5.82  -3.95  -265.914544    2             
iter:   8  15:09:19  -6.80  -4.11  -265.914478    2             
iter:   9  15:10:22  -6.67  -4.23  -265.914437    2             
iter:  10  15:11:26  -6.65  -4.33  -265.914471    2             
iter:  11  15:12:29  -7.03  -4.48  -265.914462    2             
iter:  12  15:13:32  -7.97  -4.70  -265.914456    2             

Converged after 12 iterations.

Dipole moment: (29.654548, 26.741691, -0.761253) |e|*Ang

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

Kinetic:       -616.594384
Potential:     +462.620736
External:        +0.000000
XC:            -122.578287
Entropy (-ST):   -0.552329
Local:          +10.913643
--------------------------
Free energy:   -266.190621
Extrapolated:  -265.914456

Fermi level: -2.94841

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.22161    0.23472
  0   295     -3.12277    0.21278
  0   296     -3.10246    0.20588
  0   297     -2.97239    0.13992

  1   294     -3.31481    0.24375
  1   295     -3.22303    0.23492
  1   296     -3.17513    0.22653
  1   297     -3.05482    0.18586



Forces in eV/Ang:
  0 Cu    0.00165    0.00550    0.04028
  1 Cu    0.00426   -0.00435    0.04921
  2 Cu   -0.01108   -0.00187    0.04389
  3 Cu   -0.00242   -0.00250    0.05210
  4 Cu    0.01175   -0.00486    0.00733
  5 Cu    0.01118    0.01902   -0.00909
  6 Cu    0.00223    0.01141   -0.00632
  7 Cu    0.00198    0.01444    0.00132
  8 Cu   -0.00816   -0.00135   -0.00653
  9 Cu   -0.00741   -0.00053   -0.00790
 10 Cu   -0.00024   -0.00050    0.00095
 11 Cu    0.00714   -0.00229   -0.00437
 12 Cu    0.00184    0.00044    0.00649
 13 Cu   -0.00893    0.00607    0.00684
 14 Cu    0.00415    0.05990   -0.20644
 15 Cu   -0.00733   -0.00203   -0.02934
 16 Cu   -0.00554    0.00475    0.04675
 17 Cu    0.00125    0.01284    0.03375
 18 Cu   -0.00009    0.00128    0.05136
 19 Cu    0.00639    0.00201    0.04487
 20 Cu    0.00783   -0.00682   -0.02019
 21 Cu   -0.00431    0.01400   -0.00121
 22 Cu    0.00119    0.00808   -0.00765
 23 Cu   -0.00090    0.01231   -0.01304
 24 Cu   -0.00257    0.00081   -0.00021
 25 Cu    0.00006    0.00145    0.00044
 26 Cu   -0.00306   -0.00003    0.00083
 27 Cu   -0.00267   -0.00131    0.00160
 28 Cu   -0.00675    0.00247    0.00525
 29 Cu    0.00231    0.00713    0.00383
 30 Cu    0.01024   -0.00094    0.04699
 31 Cu   -0.00075   -0.01134    0.02740
 32 Cu    0.01238    0.02804    0.05145
 33 Cu    0.00750    0.00658   -0.01784
 34 Cu   -0.00141    0.00194   -0.00018
 35 Cu   -0.00116    0.00331   -0.00094
 36 Cu   -0.00334   -0.00192    0.00341
 37 Cu   -0.00808    0.00562    0.00863
 38 Cu    0.00635    0.00579    0.04985
 39 Cu   -0.00704    0.00037    0.04644
 40 Cu    0.00387   -0.00162   -0.02938
 41 Cu    0.01536   -0.03603    0.00101
 42 Cu    0.02445    0.01291   -0.01040
 43 Cu   -0.00305    0.00195   -0.00047
 44 Cu   -0.00130    0.00072   -0.00008
 45 Cu   -0.00316    0.00210    0.00859
 46 Cu   -0.00390    0.00447    0.00259
 47 Cu   -0.00474   -0.00361    0.00203
 48 H    -0.00087    0.00235    0.00374
 49 H     0.00049    0.00456    0.01141
 50 H    -0.00453    0.02842   -0.02336
 51 H     0.00836   -0.01791   -0.05391
 52 H     0.05756   -0.07237    0.07231
 53 H     0.01605   -0.00390   -0.00498
 54 H    -0.03167    0.01109    0.00041
 55 H    -0.01762    0.00744   -0.02504
 56 H     0.04426   -0.08461    0.03617
 57 H     0.00277    0.00306    0.00832
 58 H    -0.01360   -0.01585   -0.00414
 59 H     0.00933   -0.00053    0.00409
 60 H     0.01179    0.00090    0.01109
 61 H     0.00060    0.00474   -0.00383
 62 H     0.00227    0.00537    0.00257
 63 H     0.00845    0.00166   -0.02104
 64 H    -0.01122   -0.00601   -0.00061
 65 O    -0.01355   -0.00154    0.00340
 66 O     0.01235   -0.01293    0.00512
 67 O     0.00458    0.00115   -0.00108
 68 O    -0.03702    0.05208   -0.13489
 69 O    -0.00578   -0.01458   -0.00299
 70 O     0.00357    0.02368    0.01242
 71 O     0.02264   -0.00232   -0.02851
 72 O    -0.01420   -0.06566   -0.01666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191859    1.500572   14.209642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.464389    3.713513   14.205303    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743769    1.496734   14.210088    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023385    3.715991   14.209565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329159    4.464845   16.293329    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035321    2.246840   16.347455    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746625    4.434544   16.408022    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480135    2.256424   16.369344    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743404    5.916247   14.226097    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.030007    8.161552   14.191286    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.310184    5.936676   14.200258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.599047    8.170250   14.189903    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608504    6.696300   16.286379    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.320653    8.920591   16.289627    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035217    6.688695   16.288088    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302260    1.496193   14.207652    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598669    3.713558   14.194838    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174896    4.467730   16.282077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.610311    2.236216   16.282543    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.177246    5.937643   14.193707    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.461329    8.160998   14.186331    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.750508    8.910617   16.270534    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.460728    6.690277   16.287937    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.186546    8.923103   16.273541    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298032    1.232424   20.059060    ( 0.0000,  0.0000,  0.0000)
  49 H      7.135415    2.089886   19.063325    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841994    2.111906   20.874422    ( 0.0000,  0.0000,  0.0000)
  51 H      2.866059    4.251186   19.808165    ( 0.0000,  0.0000,  0.0000)
  52 H      3.708368    3.775210   17.888045    ( 0.0000,  0.0000,  0.0000)
  53 H      0.646096    3.564335   20.085080    ( 0.0000,  0.0000,  0.0000)
  54 H      0.922523    4.690991   19.030254    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492738    1.305565   20.774692    ( 0.0000,  0.0000,  0.0000)
  56 H      4.217672    3.393309   20.077440    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433711    5.897709   20.805820    ( 0.0000,  0.0000,  0.0000)
  58 H      6.729219    6.638709   20.966158    ( 0.0000,  0.0000,  0.0000)
  59 H      2.802781    8.686419   20.041481    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001061    8.771181   19.019188    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611904    7.849251   20.437421    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972702    8.478748   18.972657    ( 0.0000,  0.0000,  0.0000)
  63 H      4.696143    5.624810   20.358743    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595834    7.197616   20.557258    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476416    2.110527   19.992398    ( 0.0000,  0.0000,  0.0000)
  66 O      3.842167    4.198447   19.546056    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102052    8.689745   19.931168    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861912    2.196963   21.041810    ( 0.0000,  0.0000,  0.0000)
  69 O      0.027764    6.771219   21.073877    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822367    8.705156   19.989348    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121403    4.459321   19.972250    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120817    6.391760   20.833410    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:15:13  -3.68   +inf  -265.930745    3             
iter:   2  15:16:16  -4.56  -3.17  -265.926284    3             
iter:   3  15:17:19  -5.40  -3.26  -265.921324    3             
iter:   4  15:18:22  -4.72  -3.53  -265.919402    3             
iter:   5  15:19:25  -5.32  -3.61  -265.918634    2             
iter:   6  15:20:29  -5.65  -3.85  -265.918869    2             
iter:   7  15:21:32  -5.55  -3.92  -265.918213    3             
iter:   8  15:22:35  -6.69  -4.06  -265.918168    2             
iter:   9  15:23:38  -6.19  -4.17  -265.918188    2             
iter:  10  15:24:42  -7.06  -4.43  -265.918217    2             
iter:  11  15:25:45  -7.12  -4.39  -265.918175    2             
iter:  12  15:26:48  -7.36  -4.60  -265.918175    2             
iter:  13  15:27:51  -7.77  -4.77  -265.918156    2             

Converged after 13 iterations.

Dipole moment: (29.798672, 26.640361, -0.789840) |e|*Ang

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

Kinetic:       -615.883504
Potential:     +462.083192
External:        +0.000000
XC:            -122.751789
Entropy (-ST):   -0.552029
Local:          +10.909960
--------------------------
Free energy:   -266.194171
Extrapolated:  -265.918156

Fermi level: -2.97284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.24619    0.23474
  0   295     -3.14658    0.21259
  0   296     -3.12429    0.20493
  0   297     -2.99628    0.13958

  1   294     -3.34352    0.24401
  1   295     -3.24692    0.23485
  1   296     -3.19871    0.22635
  1   297     -3.07871    0.18561



Forces in eV/Ang:
  0 Cu    0.00152    0.00578    0.04038
  1 Cu    0.00471   -0.00492    0.04906
  2 Cu   -0.01118   -0.00176    0.04405
  3 Cu   -0.00280   -0.00313    0.05188
  4 Cu    0.01147   -0.00639    0.00725
  5 Cu    0.01091    0.02006   -0.00921
  6 Cu    0.00229    0.01026   -0.00738
  7 Cu    0.00221    0.01539    0.00164
  8 Cu   -0.00986   -0.00387   -0.00617
  9 Cu   -0.01386   -0.00248   -0.02177
 10 Cu   -0.00100   -0.00457   -0.00477
 11 Cu    0.01279   -0.00421   -0.01801
 12 Cu    0.00446    0.00116    0.00636
 13 Cu   -0.01597    0.01482    0.01421
 14 Cu   -0.00011    0.05176   -0.19724
 15 Cu    0.00318    0.01219   -0.01744
 16 Cu   -0.00541    0.00463    0.04628
 17 Cu    0.00122    0.01340    0.03351
 18 Cu   -0.00008    0.00121    0.05048
 19 Cu    0.00684    0.00224    0.04385
 20 Cu    0.00800   -0.00559   -0.02078
 21 Cu   -0.00431    0.01482   -0.00329
 22 Cu    0.00084    0.00890   -0.00841
 23 Cu   -0.00114    0.02037   -0.02372
 24 Cu   -0.00119    0.00380   -0.00137
 25 Cu    0.00120    0.00326   -0.00096
 26 Cu   -0.00318    0.00128    0.00099
 27 Cu   -0.00166    0.00220    0.00094
 28 Cu   -0.00427    0.00237    0.00358
 29 Cu    0.00534    0.01441    0.00155
 30 Cu    0.01049   -0.00084    0.04695
 31 Cu   -0.00081   -0.01191    0.02673
 32 Cu    0.01140    0.02910    0.05431
 33 Cu    0.00707    0.00642   -0.01841
 34 Cu    0.00128   -0.00179   -0.00203
 35 Cu    0.00023    0.00093   -0.00270
 36 Cu   -0.00459   -0.00029    0.00247
 37 Cu   -0.00699    0.00055    0.00572
 38 Cu    0.00624    0.00575    0.04916
 39 Cu   -0.00743    0.00069    0.04536
 40 Cu    0.00321    0.00008   -0.03006
 41 Cu    0.01508   -0.03613    0.00138
 42 Cu    0.02408    0.01365   -0.01267
 43 Cu   -0.00346    0.00348   -0.00079
 44 Cu   -0.00296    0.00359   -0.00111
 45 Cu   -0.00373    0.00092    0.00685
 46 Cu   -0.00704    0.01243    0.00010
 47 Cu   -0.00641   -0.00174   -0.00071
 48 H    -0.00082    0.00037    0.00327
 49 H    -0.00640    0.00290    0.00568
 50 H    -0.01133    0.02650   -0.03092
 51 H     0.01157   -0.01648   -0.01147
 52 H     0.04826   -0.11524    0.03569
 53 H     0.01734    0.00259   -0.00800
 54 H    -0.03623    0.01311   -0.00895
 55 H    -0.01655    0.00655   -0.03785
 56 H     0.02566   -0.05683    0.05319
 57 H     0.00455   -0.00180    0.00582
 58 H    -0.00857   -0.01718   -0.00589
 59 H     0.00311    0.00247    0.00444
 60 H     0.01249    0.00355    0.00639
 61 H    -0.00004    0.00190   -0.00348
 62 H     0.00131    0.00253   -0.00291
 63 H    -0.01116   -0.03014   -0.02948
 64 H     0.00412   -0.02614    0.00726
 65 O    -0.00516    0.00026    0.01370
 66 O     0.03001   -0.01636   -0.01103
 67 O     0.00418    0.00070    0.00525
 68 O    -0.02145    0.03545   -0.07545
 69 O    -0.01321   -0.00619    0.00133
 70 O     0.00873    0.00835    0.01829
 71 O     0.00887   -0.00752   -0.01191
 72 O    -0.00423    0.00374    0.00096

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.191500    1.501316   14.209610    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.463666    3.713861   14.204947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743606    1.497322   14.210797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023774    3.716121   14.209293    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329393    4.466343   16.293351    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033215    2.249622   16.351797    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747445    4.440888   16.390126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479607    2.257882   16.369635    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.743098    5.916975   14.226131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029575    8.162131   14.190885    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309795    5.937404   14.200152    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.598563    8.171173   14.189632    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.607772    6.697850   16.285833    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.319459    8.922311   16.289521    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035213    6.690675   16.287990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301104    1.497324   14.208548    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.598065    3.714234   14.194323    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173532    4.468881   16.280630    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.609221    2.237626   16.282611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176775    5.938507   14.193247    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460988    8.161736   14.185903    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749843    8.911385   16.270610    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.459704    6.691697   16.287160    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.185853    8.923981   16.273249    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299966    1.232497   20.059079    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133522    2.089628   19.065947    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844201    2.109857   20.881040    ( 0.0000,  0.0000,  0.0000)
  51 H      2.869596    4.250695   19.799521    ( 0.0000,  0.0000,  0.0000)
  52 H      3.717354    3.748177   17.850442    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647608    3.564622   20.085035    ( 0.0000,  0.0000,  0.0000)
  54 H      0.916812    4.692960   19.030393    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494861    1.301894   20.780771    ( 0.0000,  0.0000,  0.0000)
  56 H      4.219957    3.395228   20.079341    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434295    5.897482   20.807268    ( 0.0000,  0.0000,  0.0000)
  58 H      6.727431    6.636350   20.965637    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803208    8.684577   20.042027    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002694    8.770601   19.021032    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610703    7.847992   20.438091    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972313    8.478085   18.973379    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694351    5.619202   20.356342    ( 0.0000,  0.0000,  0.0000)
  64 H      4.595185    7.192482   20.558916    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478055    2.110381   19.993530    ( 0.0000,  0.0000,  0.0000)
  66 O      3.848807    4.204576   19.552261    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102152    8.688836   19.931829    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862792    2.196552   21.038195    ( 0.0000,  0.0000,  0.0000)
  69 O      0.026346    6.770761   21.072997    ( 0.0000,  0.0000,  0.0000)
  70 O      3.822668    8.704430   19.990978    ( 0.0000,  0.0000,  0.0000)
  71 O      1.121776    4.459491   19.970476    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120966    6.386908   20.831855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:29:32  -3.53   +inf  -265.944004    3             
iter:   2  15:30:35  -4.50  -3.13  -265.936256    3             
iter:   3  15:31:39  -5.16  -3.21  -265.930545    3             
iter:   4  15:32:42  -4.66  -3.43  -265.927376    3             
iter:   5  15:33:45  -5.22  -3.56  -265.926629    2             
iter:   6  15:34:48  -5.74  -3.72  -265.926426    3             
iter:   7  15:35:52  -5.48  -3.85  -265.926097    3             
iter:   8  15:36:55  -6.90  -3.92  -265.925974    2             
iter:   9  15:37:58  -6.29  -4.03  -265.925866    2             
iter:  10  15:39:02  -5.95  -4.16  -265.926047    2             
iter:  11  15:40:05  -6.71  -4.21  -265.925908    2             
iter:  12  15:41:08  -8.03  -4.44  -265.925918    2             

Converged after 12 iterations.

Dipole moment: (29.982212, 26.530436, -0.820440) |e|*Ang

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

Kinetic:       -615.830169
Potential:     +462.111674
External:        +0.000000
XC:            -122.837116
Entropy (-ST):   -0.551542
Local:          +10.905464
--------------------------
Free energy:   -266.201689
Extrapolated:  -265.925918

Fermi level: -2.99796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.27165    0.23479
  0   295     -3.17118    0.21242
  0   296     -3.14629    0.20377
  0   297     -3.02094    0.13930

  1   294     -3.37319    0.24427
  1   295     -3.27150    0.23477
  1   296     -3.22309    0.22619
  1   297     -3.10349    0.18545



Forces in eV/Ang:
  0 Cu    0.00137    0.00583    0.04316
  1 Cu    0.00474   -0.00409    0.05166
  2 Cu   -0.01078   -0.00196    0.04638
  3 Cu   -0.00271   -0.00241    0.05439
  4 Cu    0.01117   -0.00553    0.00995
  5 Cu    0.01113    0.02206   -0.00825
  6 Cu    0.00162    0.01091   -0.00720
  7 Cu    0.00214    0.01730    0.00319
  8 Cu   -0.00790   -0.00217    0.00221
  9 Cu   -0.01869   -0.00523   -0.02970
 10 Cu   -0.00103   -0.00416   -0.00136
 11 Cu    0.01775   -0.00728   -0.02593
 12 Cu    0.01353    0.00394    0.00553
 13 Cu   -0.01268    0.01549    0.01630
 14 Cu   -0.00616    0.04375   -0.14184
 15 Cu    0.00270    0.01836   -0.00692
 16 Cu   -0.00561    0.00504    0.04899
 17 Cu    0.00118    0.01249    0.03624
 18 Cu   -0.00006    0.00154    0.05360
 19 Cu    0.00710    0.00111    0.04611
 20 Cu    0.00738   -0.00683   -0.01948
 21 Cu   -0.00524    0.01536   -0.00341
 22 Cu    0.00034    0.00942   -0.00684
 23 Cu   -0.00085    0.02635   -0.03111
 24 Cu   -0.00103    0.00605    0.00387
 25 Cu    0.00206    0.00194    0.00375
 26 Cu   -0.00350   -0.00034    0.00641
 27 Cu   -0.00123    0.00175    0.00621
 28 Cu   -0.00480    0.00431    0.00760
 29 Cu    0.00920    0.02066    0.00427
 30 Cu    0.01026   -0.00103    0.04919
 31 Cu   -0.00093   -0.01111    0.02870
 32 Cu    0.01011    0.03038    0.05806
 33 Cu    0.00745    0.00828   -0.01795
 34 Cu   -0.00009   -0.00089    0.00572
 35 Cu    0.00038   -0.00015    0.00446
 36 Cu   -0.01182    0.00266    0.00469
 37 Cu   -0.00546    0.00070    0.00836
 38 Cu    0.00646    0.00624    0.05160
 39 Cu   -0.00763   -0.00031    0.04738
 40 Cu    0.00318   -0.00054   -0.02906
 41 Cu    0.01476   -0.03864    0.00326
 42 Cu    0.02476    0.01406   -0.01323
 43 Cu   -0.00397    0.00222    0.00437
 44 Cu   -0.00305    0.00575    0.00366
 45 Cu   -0.00377    0.00187    0.01004
 46 Cu   -0.01066    0.01873    0.00345
 47 Cu   -0.00515    0.00242    0.00444
 48 H    -0.00118   -0.00097    0.00362
 49 H    -0.01024    0.00139    0.01134
 50 H    -0.02016    0.02635   -0.03925
 51 H     0.02961   -0.01196    0.01618
 52 H     0.04273   -0.15376   -0.02312
 53 H     0.01305   -0.00351   -0.00964
 54 H    -0.03673    0.01130   -0.00284
 55 H    -0.01219    0.01907   -0.04864
 56 H     0.00654   -0.01400    0.05099
 57 H     0.00337   -0.00272    0.00513
 58 H    -0.00685   -0.01831   -0.00863
 59 H     0.00187    0.00563    0.00567
 60 H     0.01112    0.00538    0.01898
 61 H    -0.00114    0.00009   -0.00265
 62 H     0.00198    0.00178    0.00237
 63 H    -0.00581   -0.01730   -0.00990
 64 H    -0.00083   -0.01574    0.00445
 65 O     0.00140   -0.00254    0.00740
 66 O     0.01428   -0.07709   -0.07366
 67 O    -0.00032   -0.00524   -0.00221
 68 O    -0.01568    0.01351   -0.03963
 69 O    -0.01778    0.00072    0.00067
 70 O     0.00793   -0.00042    0.00045
 71 O     0.01470    0.00391   -0.02197
 72 O     0.00171   -0.01760   -0.00793

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.190817    1.501976   14.209663    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.462181    3.713999   14.203389    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743400    1.497744   14.211455    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024885    3.715956   14.207970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330172    4.468009   16.293601    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.030581    2.253046   16.356823    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748022    4.449049   16.366337    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479177    2.260085   16.369633    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742756    5.918776   14.224905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.029097    8.162959   14.190638    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309486    5.938215   14.200198    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597933    8.172089   14.189619    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606985    6.699479   16.285535    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.318062    8.924216   16.289724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035580    6.693503   16.288066    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299938    1.498427   14.209681    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.597472    3.714909   14.193983    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171680    4.470145   16.279365    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607902    2.239074   16.283020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.176140    5.939468   14.192961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.460521    8.162711   14.185622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.749021    8.912234   16.271095    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.458242    6.693883   16.286520    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.184945    8.924960   16.273136    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301861    1.232534   20.059247    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131207    2.089429   19.069042    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845602    2.108878   20.886097    ( 0.0000,  0.0000,  0.0000)
  51 H      2.874341    4.249701   19.791442    ( 0.0000,  0.0000,  0.0000)
  52 H      3.728172    3.714782   17.811789    ( 0.0000,  0.0000,  0.0000)
  53 H      0.649666    3.564767   20.084596    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909573    4.695401   19.030416    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496495    1.298977   20.784908    ( 0.0000,  0.0000,  0.0000)
  56 H      4.222546    3.396532   20.083325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435019    5.897141   20.808934    ( 0.0000,  0.0000,  0.0000)
  58 H      6.725352    6.633229   20.964761    ( 0.0000,  0.0000,  0.0000)
  59 H      2.803716    8.682953   20.042807    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004793    8.770235   19.023658    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609452    7.846735   20.438655    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972004    8.477496   18.974201    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692314    5.612859   20.353508    ( 0.0000,  0.0000,  0.0000)
  64 H      4.594495    7.186674   20.560764    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479751    2.110132   19.994972    ( 0.0000,  0.0000,  0.0000)
  66 O      3.856066    4.207596   19.555507    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102241    8.687713   19.932406    ( 0.0000,  0.0000,  0.0000)
  68 O      4.863029    2.196709   21.032902    ( 0.0000,  0.0000,  0.0000)
  69 O      0.024195    6.770324   21.072140    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823296    8.703694   19.992642    ( 0.0000,  0.0000,  0.0000)
  71 O      1.122759    4.459815   19.967795    ( 0.0000,  0.0000,  0.0000)
  72 O      5.121174    6.381306   20.829971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:42:49  -3.46   +inf  -265.957440    3             
iter:   2  15:43:52  -4.57  -3.12  -265.947753    3             
iter:   3  15:44:55  -4.73  -3.25  -265.944668    3             
iter:   4  15:45:59  -4.67  -3.27  -265.939438    3             
iter:   5  15:47:02  -5.16  -3.53  -265.938749    2             
iter:   6  15:48:05  -5.34  -3.62  -265.938264    3             
iter:   7  15:49:09  -5.59  -3.94  -265.938176    3             
iter:   8  15:50:12  -6.02  -3.88  -265.937798    2             
iter:   9  15:51:15  -5.87  -4.03  -265.937802    2             
iter:  10  15:52:18  -6.69  -4.26  -265.937726    2             
iter:  11  15:53:22  -6.75  -4.38  -265.937796    2             
iter:  12  15:54:25  -7.07  -4.43  -265.937757    2             
iter:  13  15:55:28  -7.36  -4.66  -265.937767    2             
iter:  14  15:56:31  -7.68  -4.74  -265.937739    2             

Converged after 14 iterations.

Dipole moment: (30.224263, 26.407106, -0.841042) |e|*Ang

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

Kinetic:       -614.909516
Potential:     +461.357861
External:        +0.000000
XC:            -123.013454
Entropy (-ST):   -0.551065
Local:          +10.902903
--------------------------
Free energy:   -266.213272
Extrapolated:  -265.937739

Fermi level: -3.01677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29045    0.23479
  0   295     -3.19003    0.21244
  0   296     -3.16212    0.20264
  0   297     -3.03974    0.13930

  1   294     -3.39622    0.24450
  1   295     -3.28962    0.23467
  1   296     -3.24135    0.22607
  1   297     -3.12205    0.18533



Forces in eV/Ang:
  0 Cu    0.00122    0.00616    0.04214
  1 Cu    0.00532   -0.00478    0.05023
  2 Cu   -0.01081   -0.00192    0.04530
  3 Cu   -0.00317   -0.00317    0.05274
  4 Cu    0.01110   -0.00801    0.00635
  5 Cu    0.01041    0.02325   -0.00994
  6 Cu    0.00325    0.00848   -0.01150
  7 Cu    0.00283    0.01846    0.00210
  8 Cu   -0.00728   -0.00363    0.00229
  9 Cu   -0.02196   -0.00573   -0.04447
 10 Cu   -0.00190   -0.00558   -0.00796
 11 Cu    0.02055   -0.00793   -0.04194
 12 Cu    0.01157    0.00560   -0.00267
 13 Cu   -0.02382    0.03157    0.02337
 14 Cu   -0.01006   -0.00212   -0.04284
 15 Cu    0.01501    0.03522    0.00497
 16 Cu   -0.00526    0.00496    0.04712
 17 Cu    0.00119    0.01286    0.03493
 18 Cu   -0.00003    0.00164    0.05108
 19 Cu    0.00767    0.00136    0.04361
 20 Cu    0.00756   -0.00545   -0.02076
 21 Cu   -0.00418    0.01687   -0.00923
 22 Cu   -0.00014    0.01042   -0.00812
 23 Cu   -0.00104    0.03338   -0.04395
 24 Cu    0.00076    0.01034    0.00027
 25 Cu    0.00144    0.00330    0.00068
 26 Cu   -0.00358    0.00107    0.00294
 27 Cu   -0.00034    0.00635    0.00199
 28 Cu   -0.00313    0.00838    0.00155
 29 Cu    0.00886    0.02563   -0.00628
 30 Cu    0.01047   -0.00095    0.04792
 31 Cu   -0.00103   -0.01163    0.02684
 32 Cu    0.00868    0.03122    0.06014
 33 Cu    0.00531    0.00710   -0.02212
 34 Cu    0.00051   -0.00362    0.00386
 35 Cu    0.00064   -0.00325    0.00016
 36 Cu   -0.01091    0.00576   -0.00518
 37 Cu   -0.00371   -0.00421   -0.00073
 38 Cu    0.00614    0.00628    0.04928
 39 Cu   -0.00816    0.00008    0.04483
 40 Cu    0.00208    0.00142   -0.03036
 41 Cu    0.01438   -0.03648    0.00069
 42 Cu    0.02327    0.01570   -0.01951
 43 Cu   -0.00307    0.00376    0.00152
 44 Cu   -0.00532    0.01025   -0.00022
 45 Cu   -0.00447    0.00384    0.00157
 46 Cu   -0.01113    0.02406   -0.00706
 47 Cu   -0.00578    0.00860   -0.00276
 48 H    -0.00192   -0.00539    0.00318
 49 H    -0.01053   -0.00039    0.01380
 50 H    -0.02236    0.02583   -0.04875
 51 H     0.06645   -0.00375    0.02987
 52 H     0.03825   -0.17760   -0.11559
 53 H     0.01195    0.00187   -0.01174
 54 H    -0.03353    0.01048   -0.00661
 55 H    -0.01066    0.02769   -0.06112
 56 H    -0.01076    0.03162    0.02784
 57 H    -0.00527    0.01122    0.00774
 58 H    -0.01268   -0.01763   -0.01187
 59 H     0.00911    0.00908    0.00391
 60 H     0.01298    0.00834   -0.00166
 61 H    -0.00280   -0.00042   -0.00304
 62 H     0.00141   -0.00135   -0.00517
 63 H     0.00469    0.00339    0.01126
 64 H    -0.00488   -0.00117    0.00033
 65 O     0.00302    0.00276    0.00654
 66 O    -0.01704   -0.09633   -0.05106
 67 O     0.00021   -0.00487    0.00940
 68 O    -0.00494   -0.01222    0.04007
 69 O     0.00364   -0.01243   -0.00038
 70 O    -0.00740   -0.01265    0.02441
 71 O     0.00112    0.00249   -0.00386
 72 O     0.00014   -0.04013   -0.00967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.189674    1.502376   14.209685    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459694    3.713851   14.199885    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743114    1.497854   14.211701    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026911    3.715394   14.204784    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331289    4.469773   16.293911    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.026962    2.257615   16.362506    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.748126    4.457097   16.339793    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479176    2.263448   16.369208    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742352    5.922156   14.221563    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028649    8.164210   14.190465    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.309262    5.939149   14.200292    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.597140    8.173005   14.189772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.606161    6.701242   16.285434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.316540    8.926373   16.290112    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036271    6.697341   16.287987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298892    1.499280   14.210876    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596875    3.715431   14.193656    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169387    4.471530   16.278033    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606385    2.240286   16.283545    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.175341    5.940580   14.192740    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.459816    8.164103   14.185390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.747997    8.913213   16.271828    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456300    6.696986   16.285737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.183717    8.926163   16.273017    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303354    1.232404   20.059656    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128756    2.089391   19.072473    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845659    2.109909   20.887783    ( 0.0000,  0.0000,  0.0000)
  51 H      2.881388    4.247852   19.783779    ( 0.0000,  0.0000,  0.0000)
  52 H      3.742024    3.676456   17.775965    ( 0.0000,  0.0000,  0.0000)
  53 H      0.652497    3.564921   20.083509    ( 0.0000,  0.0000,  0.0000)
  54 H      0.901000    4.698283   19.030017    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497016    1.297781   20.785274    ( 0.0000,  0.0000,  0.0000)
  56 H      4.225583    3.396489   20.088941    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435482    5.897205   20.810903    ( 0.0000,  0.0000,  0.0000)
  58 H      6.722748    6.629193   20.963324    ( 0.0000,  0.0000,  0.0000)
  59 H      2.804707    8.681904   20.043771    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007583    8.770298   19.026248    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608282    7.845832   20.438873    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971873    8.477116   18.974713    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690689    5.607085   20.350551    ( 0.0000,  0.0000,  0.0000)
  64 H      4.593491    7.180985   20.562486    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481093    2.110011   19.996788    ( 0.0000,  0.0000,  0.0000)
  66 O      3.862076    4.204416   19.555059    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102406    8.686557   19.933405    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862354    2.197405   21.027333    ( 0.0000,  0.0000,  0.0000)
  69 O      0.022117    6.769147   21.071399    ( 0.0000,  0.0000,  0.0000)
  70 O      3.823723    8.702927   19.995521    ( 0.0000,  0.0000,  0.0000)
  71 O      1.124354    4.460024   19.964770    ( 0.0000,  0.0000,  0.0000)
  72 O      5.120895    6.373954   20.827868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:58:12  -3.45   +inf  -265.965506    3             
iter:   2  15:59:15  -4.77  -3.17  -265.957767    3             
iter:   3  16:00:19  -4.71  -3.37  -265.955416    3             
iter:   4  16:01:22  -5.39  -3.39  -265.954017    3             
iter:   5  16:02:25  -5.14  -3.56  -265.953626    3             
iter:   6  16:03:28  -5.47  -3.64  -265.953067    3             
iter:   7  16:04:32  -5.60  -3.95  -265.953081    3             
iter:   8  16:05:35  -6.64  -3.95  -265.952892    2             
iter:   9  16:06:38  -5.76  -4.04  -265.952817    2             
iter:  10  16:07:42  -6.88  -4.28  -265.952760    2             
iter:  11  16:08:45  -7.02  -4.49  -265.952791    2             
iter:  12  16:09:48  -7.57  -4.60  -265.952781    2             

Converged after 12 iterations.

Dipole moment: (30.467725, 26.271023, -0.859339) |e|*Ang

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

Kinetic:       -614.701351
Potential:     +461.241960
External:        +0.000000
XC:            -123.121917
Entropy (-ST):   -0.550386
Local:          +10.903720
--------------------------
Free energy:   -266.227974
Extrapolated:  -265.952781

Fermi level: -3.03259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30652    0.23483
  0   295     -3.20628    0.21257
  0   296     -3.17486    0.20144
  0   297     -3.05581    0.13945

  1   294     -3.41562    0.24469
  1   295     -3.30481    0.23458
  1   296     -3.25708    0.22605
  1   297     -3.13789    0.18534



Forces in eV/Ang:
  0 Cu    0.00088    0.00661    0.04203
  1 Cu    0.00524   -0.00503    0.04996
  2 Cu   -0.01006   -0.00208    0.04426
  3 Cu   -0.00299   -0.00354    0.05239
  4 Cu    0.01080   -0.00812    0.00379
  5 Cu    0.01040    0.02483   -0.01199
  6 Cu    0.00462    0.00706   -0.01657
  7 Cu    0.00274    0.01993    0.00063
  8 Cu   -0.00040   -0.00059    0.00703
  9 Cu   -0.01411   -0.00220   -0.04332
 10 Cu   -0.00188    0.00053   -0.00539
 11 Cu    0.01336   -0.00427   -0.04109
 12 Cu    0.00326    0.00792   -0.00778
 13 Cu   -0.02787    0.04336    0.03097
 14 Cu   -0.01130   -0.04781    0.10458
 15 Cu    0.01996    0.04356    0.01938
 16 Cu   -0.00557    0.00501    0.04715
 17 Cu    0.00135    0.01285    0.03501
 18 Cu   -0.00012    0.00198    0.05145
 19 Cu    0.00754    0.00104    0.04328
 20 Cu    0.00622   -0.00658   -0.02011
 21 Cu   -0.00439    0.01862   -0.01381
 22 Cu   -0.00054    0.01148   -0.00645
 23 Cu   -0.00029    0.02832   -0.04276
 24 Cu    0.00029    0.01134    0.00115
 25 Cu   -0.00241    0.00046    0.00286
 26 Cu   -0.00328   -0.00269    0.00213
 27 Cu   -0.00106    0.00606    0.00342
 28 Cu   -0.00593    0.01380    0.00248
 29 Cu    0.00315    0.01751   -0.00957
 30 Cu    0.01009   -0.00094    0.04660
 31 Cu   -0.00111   -0.01168    0.02599
 32 Cu    0.00718    0.03183    0.06119
 33 Cu    0.00374    0.00721   -0.02730
 34 Cu   -0.00473   -0.00105    0.00894
 35 Cu   -0.00066   -0.00299    0.00223
 36 Cu   -0.00601    0.00875   -0.00787
 37 Cu   -0.00264   -0.00167   -0.00074
 38 Cu    0.00662    0.00648    0.04872
 39 Cu   -0.00814    0.00004    0.04436
 40 Cu    0.00245    0.00104   -0.02975
 41 Cu    0.01376   -0.03503   -0.00222
 42 Cu    0.02297    0.01760   -0.02494
 43 Cu    0.00057    0.00176    0.00248
 44 Cu   -0.00479    0.01163   -0.00039
 45 Cu   -0.00379    0.00992    0.00024
 46 Cu   -0.00464    0.01777   -0.00998
 47 Cu   -0.00169    0.01575   -0.00061
 48 H    -0.00503   -0.00351    0.00477
 49 H    -0.01215   -0.00174    0.01515
 50 H    -0.01732    0.02120   -0.05060
 51 H     0.01753   -0.00299    0.04535
 52 H     0.03737   -0.19488   -0.23954
 53 H     0.01199    0.00219   -0.01085
 54 H    -0.02502    0.00559    0.01850
 55 H    -0.01042    0.02730   -0.06671
 56 H    -0.01960    0.04083    0.01098
 57 H     0.00527   -0.01503    0.00025
 58 H     0.00803   -0.01694   -0.01120
 59 H    -0.00955    0.00878    0.00650
 60 H     0.00484    0.00545    0.03763
 61 H    -0.00497   -0.00444   -0.00014
 62 H     0.00432    0.00060    0.01437
 63 H    -0.01474   -0.03734   -0.00919
 64 H     0.01463   -0.03319    0.01046
 65 O     0.00835   -0.00065    0.00096
 66 O     0.03192   -0.07310   -0.07422
 67 O    -0.00308   -0.00508   -0.01448
 68 O     0.00557   -0.03056    0.11611
 69 O    -0.02866    0.01783    0.00534
 70 O     0.02098   -0.02019   -0.02710
 71 O    -0.01263    0.01355   -0.02380
 72 O     0.00018    0.04935    0.01016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.188197    1.502520   14.209745    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456441    3.713517   14.194359    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742744    1.497839   14.211557    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029593    3.714515   14.199596    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332161    4.471570   16.294244    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022191    2.263659   16.368740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.747633    4.462794   16.316246    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479612    2.268010   16.368289    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741891    5.927148   14.215762    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.028206    8.165925   14.190489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308971    5.940062   14.200563    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.596183    8.173691   14.190122    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.605229    6.702964   16.285739    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.314777    8.928920   16.290876    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036952    6.701756   16.287717    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297862    1.499869   14.212241    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.596176    3.715792   14.193443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166927    4.473026   16.276703    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.604669    2.241305   16.284372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.174491    5.941750   14.192639    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.458873    8.165972   14.185283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.746784    8.914591   16.272977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454149    6.700622   16.284847    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.182265    8.927767   16.273136    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303880    1.232242   20.060508    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126488    2.089678   19.075957    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844060    2.113896   20.884081    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888062    4.244265   19.776122    ( 0.0000,  0.0000,  0.0000)
  52 H      3.760397    3.635472   17.747044    ( 0.0000,  0.0000,  0.0000)
  53 H      0.656427    3.565041   20.081622    ( 0.0000,  0.0000,  0.0000)
  54 H      0.891794    4.701339   19.030192    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495557    1.299037   20.779816    ( 0.0000,  0.0000,  0.0000)
  56 H      4.229891    3.392044   20.095900    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436096    5.896387   20.812751    ( 0.0000,  0.0000,  0.0000)
  58 H      6.720614    6.624092   20.961276    ( 0.0000,  0.0000,  0.0000)
  59 H      2.805412    8.681690   20.045062    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010844    8.770763   19.030646    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607338    7.845555   20.438608    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972210    8.477384   18.975707    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688875    5.600611   20.345818    ( 0.0000,  0.0000,  0.0000)
  64 H      4.592920    7.174197   20.564338    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481709    2.109853   19.998862    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868482    4.192944   19.547383    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102575    8.685569   19.933766    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860400    2.198983   21.022704    ( 0.0000,  0.0000,  0.0000)
  69 O      0.018548    6.768336   21.071225    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825373    8.702380   19.997456    ( 0.0000,  0.0000,  0.0000)
  71 O      1.126659    4.460352   19.960297    ( 0.0000,  0.0000,  0.0000)
  72 O      5.119422    6.368947   20.826749    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:11:56  -3.44   +inf  -265.981713    3             
iter:   2  16:12:59  -4.59  -3.15  -265.974689    3             
iter:   3  16:14:03  -5.00  -3.25  -265.972270    3             
iter:   4  16:15:06  -5.03  -3.32  -265.969447    3             
iter:   5  16:16:09  -5.20  -3.53  -265.969031    3             
iter:   6  16:17:13  -5.34  -3.65  -265.968588    3             
iter:   7  16:18:16  -5.59  -3.95  -265.968524    3             
iter:   8  16:19:19  -6.48  -3.99  -265.968320    2             
iter:   9  16:20:23  -5.67  -4.08  -265.968373    2             
iter:  10  16:21:26  -6.57  -4.30  -265.968254    2             
iter:  11  16:22:29  -7.10  -4.42  -265.968286    2             
iter:  12  16:23:33  -7.20  -4.56  -265.968271    2             
iter:  13  16:24:36  -7.38  -4.67  -265.968281    2             
iter:  14  16:25:39  -7.57  -4.74  -265.968253    2             

Converged after 14 iterations.

Dipole moment: (30.821919, 26.088496, -0.866427) |e|*Ang

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

Kinetic:       -614.091667
Potential:     +460.741639
External:        +0.000000
XC:            -123.248607
Entropy (-ST):   -0.549731
Local:          +10.905248
--------------------------
Free energy:   -266.243118
Extrapolated:  -265.968253

Fermi level: -3.03849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.31268    0.23486
  0   295     -3.21313    0.21287
  0   296     -3.17849    0.20055
  0   297     -3.06236    0.13985

  1   294     -3.42395    0.24481
  1   295     -3.31009    0.23449
  1   296     -3.26353    0.22617
  1   297     -3.14429    0.18558



Forces in eV/Ang:
  0 Cu    0.00080    0.00713    0.04288
  1 Cu    0.00595   -0.00611    0.05014
  2 Cu   -0.01023   -0.00211    0.04499
  3 Cu   -0.00331   -0.00472    0.05230
  4 Cu    0.01099   -0.01300   -0.00572
  5 Cu    0.00854    0.02560   -0.01399
  6 Cu    0.00986    0.00106   -0.02491
  7 Cu    0.00484    0.02065   -0.00068
  8 Cu    0.00179   -0.00037    0.00863
  9 Cu   -0.00593    0.00457   -0.03474
 10 Cu   -0.00277    0.00237   -0.00803
 11 Cu    0.00370    0.00308   -0.03553
 12 Cu   -0.00269    0.01184   -0.01416
 13 Cu   -0.03346    0.05428    0.04394
 14 Cu   -0.00813   -0.08549    0.22217
 15 Cu    0.02025    0.04407    0.03174
 16 Cu   -0.00484    0.00493    0.04676
 17 Cu    0.00133    0.01343    0.03603
 18 Cu    0.00006    0.00206    0.04964
 19 Cu    0.00859    0.00166    0.04241
 20 Cu    0.00656   -0.00438   -0.01911
 21 Cu   -0.00025    0.02169   -0.02523
 22 Cu   -0.00136    0.01286   -0.00594
 23 Cu   -0.00077    0.01804   -0.02730
 24 Cu    0.00209    0.01470   -0.00070
 25 Cu   -0.00358    0.00160    0.00291
 26 Cu   -0.00266   -0.00171    0.00018
 27 Cu   -0.00009    0.01007    0.00516
 28 Cu   -0.00530    0.01827    0.00199
 29 Cu   -0.00522    0.01092   -0.01803
 30 Cu    0.01038   -0.00074    0.04716
 31 Cu   -0.00148   -0.01250    0.02608
 32 Cu    0.00504    0.03164    0.06398
 33 Cu   -0.00228    0.00307   -0.03538
 34 Cu   -0.00518   -0.00199    0.00946
 35 Cu   -0.00093   -0.00499    0.00040
 36 Cu   -0.00407    0.01418   -0.01700
 37 Cu    0.00004   -0.00092   -0.00519
 38 Cu    0.00576    0.00670    0.04742
 39 Cu   -0.00909    0.00091    0.04324
 40 Cu    0.00051    0.00400   -0.02903
 41 Cu    0.01337   -0.02653   -0.00886
 42 Cu    0.01857    0.02097   -0.03696
 43 Cu    0.00176    0.00317    0.00285
 44 Cu   -0.00723    0.01535   -0.00172
 45 Cu   -0.00466    0.01281   -0.00500
 46 Cu    0.00175    0.01220   -0.01802
 47 Cu   -0.00064    0.02104   -0.00149
 48 H    -0.00912   -0.00414    0.00534
 49 H    -0.01155   -0.00375    0.00246
 50 H    -0.01680    0.01080   -0.04499
 51 H     0.05038   -0.01046    0.03147
 52 H     0.03647   -0.19828   -0.34921
 53 H     0.00887    0.00489   -0.00741
 54 H    -0.02349    0.01521   -0.02144
 55 H    -0.00383    0.03030   -0.06233
 56 H    -0.04067    0.05985   -0.03365
 57 H    -0.01458    0.02734    0.01210
 58 H    -0.01567   -0.00913   -0.01139
 59 H     0.02522    0.00984    0.00070
 60 H     0.01530    0.00932   -0.04981
 61 H    -0.00821   -0.00351   -0.00038
 62 H    -0.00013   -0.00932   -0.02243
 63 H     0.02616    0.03212    0.03467
 64 H    -0.03508    0.04866   -0.01636
 65 O     0.00737    0.00512    0.00380
 66 O    -0.00011   -0.01015    0.02251
 67 O     0.00387    0.00514    0.02677
 68 O     0.02434   -0.05323    0.17506
 69 O     0.03645   -0.03265   -0.01126
 70 O    -0.03743   -0.02274    0.06229
 71 O    -0.02015    0.00753    0.03739
 72 O     0.00330   -0.11978   -0.01159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186270    1.502267   14.209775    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452676    3.713273   14.187048    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742231    1.497707   14.210797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032523    3.713590   14.192437    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.332240    4.473427   16.294472    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015997    2.271533   16.375638    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746621    4.463858   16.300883    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480287    2.273483   16.366705    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741308    5.933599   14.207728    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027858    8.168302   14.190720    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308559    5.941003   14.201065    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595071    8.174131   14.190660    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604182    6.704671   16.286713    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312795    8.932010   16.292179    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.037095    6.706368   16.286935    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296971    1.500000   14.213680    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595316    3.715877   14.193283    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164512    4.474748   16.275154    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602811    2.242119   16.285513    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173577    5.943041   14.192708    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457527    8.168530   14.185341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745303    8.916567   16.274574    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452082    6.704417   16.283613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180534    8.929911   16.273640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302708    1.232049   20.062002    ( 0.0000,  0.0000,  0.0000)
  49 H      7.124962    2.090455   19.078480    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840159    2.121688   20.872660    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895619    4.237331   19.765961    ( 0.0000,  0.0000,  0.0000)
  52 H      3.784695    3.594981   17.730931    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661725    3.565241   20.078917    ( 0.0000,  0.0000,  0.0000)
  54 H      0.882650    4.704965   19.028817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491318    1.303895   20.766232    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236003    3.379745   20.101956    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435821    5.896584   20.814880    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717914    6.618098   20.958528    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807618    8.682697   20.046430    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015236    8.771931   19.032598    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606742    7.846481   20.437547    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972999    8.478238   18.975268    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689253    5.597530   20.340428    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590092    7.170623   20.564715    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480771    2.109931   20.001396    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873311    4.172332   19.533525    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103187    8.685513   19.935559    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857137    2.201626   21.019556    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016530    6.765125   21.071037    ( 0.0000,  0.0000,  0.0000)
  70 O      3.825518    8.702578   20.003035    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130280    4.460216   19.957189    ( 0.0000,  0.0000,  0.0000)
  72 O      5.115951    6.357954   20.826004    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:27:20  -3.30   +inf  -266.016937    4             
iter:   2  16:28:23  -4.00  -2.89  -266.000996    3             
iter:   3  16:29:27  -4.76  -3.00  -265.983019    3             
iter:   4  16:30:30  -4.77  -3.30  -265.980222    3             
iter:   5  16:31:33  -4.90  -3.47  -265.979610    3             
iter:   6  16:32:37  -5.55  -3.60  -265.979001    3             
iter:   7  16:33:40  -5.16  -3.77  -265.978989    2             
iter:   8  16:34:43  -6.28  -4.03  -265.978722    2             
iter:   9  16:35:46  -5.77  -4.03  -265.978469    2             
iter:  10  16:36:50  -6.86  -4.25  -265.978465    2             
iter:  11  16:37:53  -6.57  -4.29  -265.978514    2             
iter:  12  16:38:56  -7.28  -4.48  -265.978471    2             
iter:  13  16:39:59  -6.73  -4.62  -265.978460    2             
iter:  14  16:41:03  -7.93  -4.81  -265.978456    2             

Converged after 14 iterations.

Dipole moment: (31.077160, 25.856424, -0.866794) |e|*Ang

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

Kinetic:       -614.338358
Potential:     +460.898974
External:        +0.000000
XC:            -123.175550
Entropy (-ST):   -0.549195
Local:          +10.911075
--------------------------
Free energy:   -266.253054
Extrapolated:  -265.978456

Fermi level: -3.03837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.31293    0.23492
  0   295     -3.21456    0.21336
  0   296     -3.17713    0.20005
  0   297     -3.06328    0.14049

  1   294     -3.42430    0.24484
  1   295     -3.30954    0.23443
  1   296     -3.26463    0.22643
  1   297     -3.14485    0.18590



Forces in eV/Ang:
  0 Cu    0.00043    0.00727    0.04279
  1 Cu    0.00601   -0.00621    0.04930
  2 Cu   -0.00946   -0.00241    0.04405
  3 Cu   -0.00307   -0.00490    0.05142
  4 Cu    0.01057   -0.01518   -0.01796
  5 Cu    0.00715    0.02672   -0.01731
  6 Cu    0.01537   -0.00384   -0.03539
  7 Cu    0.00609    0.02161   -0.00323
  8 Cu    0.00760    0.00432    0.01168
  9 Cu    0.01344    0.01536   -0.00535
 10 Cu   -0.00288    0.00957   -0.00367
 11 Cu   -0.01696    0.01526   -0.00755
 12 Cu   -0.01045    0.01471   -0.01931
 13 Cu   -0.02698    0.04884    0.05516
 14 Cu   -0.00021   -0.08698    0.30046
 15 Cu    0.00859    0.02490    0.03911
 16 Cu   -0.00467    0.00494    0.04640
 17 Cu    0.00158    0.01293    0.03662
 18 Cu   -0.00000    0.00261    0.04827
 19 Cu    0.00852    0.00121    0.04161
 20 Cu    0.00517   -0.00475   -0.01704
 21 Cu    0.00287    0.02527   -0.03811
 22 Cu   -0.00193    0.01377   -0.00359
 23 Cu   -0.00092   -0.01218    0.01353
 24 Cu    0.00131    0.01379   -0.00009
 25 Cu   -0.00519    0.00118    0.00287
 26 Cu   -0.00165   -0.00323    0.00136
 27 Cu   -0.00076    0.01363    0.00506
 28 Cu   -0.00692    0.02133    0.00229
 29 Cu   -0.01595   -0.00428   -0.02431
 30 Cu    0.01003   -0.00065    0.04591
 31 Cu   -0.00175   -0.01222    0.02539
 32 Cu    0.00307    0.03130    0.06493
 33 Cu   -0.00817    0.00041   -0.04549
 34 Cu   -0.00925    0.00231    0.01333
 35 Cu   -0.00180   -0.00366    0.00042
 36 Cu   -0.00200    0.01778   -0.02376
 37 Cu    0.00072    0.00425   -0.00716
 38 Cu    0.00575    0.00710    0.04607
 39 Cu   -0.00921    0.00087    0.04238
 40 Cu    0.00033    0.00447   -0.02748
 41 Cu    0.01257   -0.01788   -0.01734
 42 Cu    0.01476    0.02467   -0.05051
 43 Cu    0.00342    0.00305    0.00239
 44 Cu   -0.00658    0.01451   -0.00118
 45 Cu   -0.00376    0.01815   -0.00924
 46 Cu    0.01226   -0.00129   -0.02433
 47 Cu    0.00191    0.02311    0.00016
 48 H    -0.01430   -0.00096    0.01010
 49 H    -0.00256   -0.00363    0.00474
 50 H    -0.00464   -0.00547   -0.03119
 51 H     0.03107   -0.03224    0.02263
 52 H     0.03921   -0.18997   -0.42779
 53 H    -0.00162   -0.01147    0.00533
 54 H     0.01188   -0.00698    0.07490
 55 H     0.01056    0.04089   -0.03874
 56 H    -0.09105    0.11586   -0.10549
 57 H     0.03044   -0.06749   -0.01354
 58 H     0.03559   -0.00735   -0.00070
 59 H    -0.05323    0.00490    0.01078
 60 H    -0.02455   -0.00955    0.13021
 61 H    -0.00363   -0.00722    0.00621
 62 H     0.01102    0.00742    0.05573
 63 H    -0.05688   -0.13187   -0.07043
 64 H     0.06934   -0.12602    0.03863
 65 O    -0.00299    0.00386   -0.01913
 66 O     0.04746   -0.00557    0.10244
 67 O    -0.01371   -0.00855   -0.06015
 68 O     0.02579   -0.07042    0.19271
 69 O    -0.06288    0.06411    0.00384
 70 O     0.09410   -0.00740   -0.15106
 71 O    -0.05053    0.04995   -0.06042
 72 O    -0.02386    0.24271    0.03140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186208    1.502217   14.209781    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452766    3.713399   14.186990    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742198    1.497751   14.210711    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.032355    3.713703   14.192324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331970    4.473444   16.294419    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015815    2.271779   16.375770    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746595    4.462826   16.303329    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.480177    2.273406   16.366541    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741277    5.933614   14.207648    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027870    8.168431   14.190783    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308517    5.941004   14.201117    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.595048    8.174058   14.190725    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604147    6.704676   16.286872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312738    8.932141   16.292322    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036854    6.706232   16.286776    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296983    1.499934   14.213712    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595278    3.715837   14.193302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164584    4.474806   16.275087    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602780    2.242129   16.285594    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173571    5.943060   14.192749    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457448    8.168662   14.185400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745255    8.916757   16.274665    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452217    6.704285   16.283500    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180491    8.930023   16.273766    ( 0.0000,  0.0000,  0.0000)
  48 H      0.302215    1.232093   20.062207    ( 0.0000,  0.0000,  0.0000)
  49 H      7.125297    2.090592   19.078176    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839728    2.122465   20.870822    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895598    4.236194   19.764897    ( 0.0000,  0.0000,  0.0000)
  52 H      3.785929    3.595820   17.734648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.661964    3.565104   20.078879    ( 0.0000,  0.0000,  0.0000)
  54 H      0.883214    4.704823   19.029479    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490725    1.304909   20.764427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236082    3.378032   20.100757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436091    5.895791   20.814629    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718346    6.617921   20.958505    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807110    8.682937   20.046556    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015047    8.771877   19.033967    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606907    7.846769   20.437413    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973237    8.478599   18.975780    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688909    5.596632   20.338989    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590673    7.169486   20.564938    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480248    2.109959   20.001293    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873439    4.169952   19.532435    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103106    8.685607   19.934945    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856735    2.201882   21.019631    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015826    6.765575   21.071208    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826611    8.702987   20.001554    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130432    4.460511   19.956424    ( 0.0000,  0.0000,  0.0000)
  72 O      5.115069    6.360513   20.826593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:42:43  -4.83   +inf  -265.980865    3             
iter:   2  16:43:47  -5.30  -3.53  -265.979912    3             
iter:   3  16:44:50  -5.93  -3.62  -265.979093    2             
iter:   4  16:45:53  -5.97  -3.89  -265.978798    3             
iter:   5  16:46:56  -5.97  -4.07  -265.978595    2             
iter:   6  16:48:00  -6.50  -4.13  -265.978543    2             
iter:   7  16:49:03  -6.50  -4.39  -265.978604    2             
iter:   8  16:50:06  -7.45  -4.63  -265.978598    2             

Converged after 8 iterations.

Dipole moment: (31.127125, 25.837464, -0.866537) |e|*Ang

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

Kinetic:       -614.573930
Potential:     +461.123041
External:        +0.000000
XC:            -123.174248
Entropy (-ST):   -0.549163
Local:          +10.921120
--------------------------
Free energy:   -266.253180
Extrapolated:  -265.978598

Fermi level: -3.03722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.31181    0.23492
  0   295     -3.21338    0.21335
  0   296     -3.17621    0.20014
  0   297     -3.06217    0.14052

  1   294     -3.42286    0.24482
  1   295     -3.30844    0.23444
  1   296     -3.26355    0.22645
  1   297     -3.14386    0.18598



Forces in eV/Ang:
  0 Cu    0.00021    0.00665    0.04570
  1 Cu    0.00532   -0.00490    0.05190
  2 Cu   -0.00879   -0.00331    0.04716
  3 Cu   -0.00247   -0.00363    0.05401
  4 Cu    0.01057   -0.01537   -0.01664
  5 Cu    0.00736    0.02712   -0.01586
  6 Cu    0.01492   -0.00364   -0.03341
  7 Cu    0.00586    0.02216   -0.00110
  8 Cu    0.00739    0.00544    0.01308
  9 Cu    0.01542    0.01441    0.00066
 10 Cu   -0.00175    0.01032   -0.00163
 11 Cu   -0.01779    0.01394   -0.00234
 12 Cu   -0.01042    0.01319   -0.01575
 13 Cu   -0.02268    0.04498    0.05164
 14 Cu   -0.00223   -0.07623    0.28640
 15 Cu    0.00371    0.02378    0.03833
 16 Cu   -0.00493    0.00598    0.04856
 17 Cu    0.00178    0.01146    0.03959
 18 Cu   -0.00013    0.00327    0.04965
 19 Cu    0.00825   -0.00019    0.04382
 20 Cu    0.00591   -0.00527   -0.01641
 21 Cu    0.00345    0.02505   -0.03816
 22 Cu   -0.00200    0.01418   -0.00405
 23 Cu   -0.00044   -0.01653    0.01965
 24 Cu    0.00109    0.01522    0.00120
 25 Cu   -0.00569    0.00018    0.00258
 26 Cu   -0.00216   -0.00075    0.00136
 27 Cu   -0.00112    0.01313    0.00951
 28 Cu   -0.00702    0.02351    0.00459
 29 Cu   -0.01865   -0.00637   -0.01827
 30 Cu    0.00959   -0.00141    0.04917
 31 Cu   -0.00164   -0.01069    0.02868
 32 Cu    0.00303    0.03106    0.06675
 33 Cu   -0.00783    0.00072   -0.04433
 34 Cu   -0.01011    0.00383    0.01562
 35 Cu   -0.00277   -0.00548    0.00142
 36 Cu    0.00079    0.01440   -0.01905
 37 Cu    0.00154    0.00409   -0.00263
 38 Cu    0.00615    0.00816    0.04810
 39 Cu   -0.00912   -0.00049    0.04445
 40 Cu   -0.00045    0.00401   -0.02715
 41 Cu    0.01251   -0.01770   -0.01745
 42 Cu    0.01419    0.02437   -0.05102
 43 Cu    0.00362    0.00231    0.00170
 44 Cu   -0.00568    0.01550   -0.00042
 45 Cu   -0.00356    0.01745   -0.00911
 46 Cu    0.01552   -0.00451   -0.01730
 47 Cu    0.00203    0.02531    0.00353
 48 H    -0.01585    0.00011    0.01001
 49 H    -0.00328   -0.00338   -0.00353
 50 H    -0.01114   -0.00556   -0.02977
 51 H     0.03743   -0.03476    0.02213
 52 H     0.03958   -0.18347   -0.42022
 53 H     0.00289    0.00141    0.00286
 54 H    -0.00397    0.00937    0.01162
 55 H     0.00830    0.03231   -0.04011
 56 H    -0.08421    0.09613   -0.09078
 57 H     0.00482   -0.01394    0.00171
 58 H     0.00641   -0.00510   -0.00205
 59 H     0.00409    0.00719    0.00460
 60 H    -0.00029   -0.00057    0.00110
 61 H    -0.00461   -0.00504    0.00433
 62 H     0.00455   -0.00341    0.00541
 63 H    -0.00190   -0.02632   -0.00427
 64 H    -0.00343   -0.01145    0.00260
 65 O     0.00382    0.00434   -0.00936
 66 O     0.02991    0.03124    0.08746
 67 O    -0.00093   -0.00010   -0.00515
 68 O     0.03365   -0.05472    0.18458
 69 O    -0.00304    0.00662   -0.01000
 70 O     0.00128   -0.00985   -0.01740
 71 O    -0.04033    0.02157    0.01008
 72 O    -0.01390    0.00747   -0.00470

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186075    1.502127   14.209818    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452996    3.713666   14.186945    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742142    1.497863   14.210553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031973    3.713936   14.192152    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331385    4.473467   16.294344    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015474    2.272276   16.376030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746510    4.460709   16.308565    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479877    2.273237   16.366198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741215    5.933578   14.207570    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027893    8.168734   14.190935    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308418    5.940994   14.201226    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594991    8.173935   14.190864    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604069    6.704688   16.287278    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312611    8.932461   16.292664    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036290    6.705905   16.286502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296991    1.499814   14.213820    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595182    3.715724   14.193359    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164775    4.474894   16.274993    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602725    2.242153   16.285825    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173564    5.943093   14.192828    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457287    8.168967   14.185534    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745153    8.917165   16.274858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452561    6.703959   16.283341    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180403    8.930307   16.274082    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301133    1.232198   20.062652    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126020    2.090890   19.077442    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838704    2.124130   20.866884    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895645    4.233698   19.762608    ( 0.0000,  0.0000,  0.0000)
  52 H      3.788590    3.597635   17.742540    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662545    3.564982   20.078767    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884212    4.704738   19.030076    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489427    1.306991   20.760519    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236289    3.374152   20.098307    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436347    5.894766   20.814285    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718902    6.617566   20.958440    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806778    8.683485   20.046746    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014958    8.771877   19.035206    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607248    7.847416   20.437101    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973667    8.479229   18.976219    ( 0.0000,  0.0000,  0.0000)
  63 H      4.688894    5.596073   20.336757    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590959    7.168545   20.564944    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479197    2.110039   20.001156    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873502    4.165348   19.529941    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103100    8.685917   19.934350    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855997    2.202621   21.019770    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015076    6.765805   21.071393    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827737    8.703825   20.000125    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130879    4.460783   19.955708    ( 0.0000,  0.0000,  0.0000)
  72 O      5.113307    6.362917   20.827384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:11  -4.47   +inf  -265.978855    3             
iter:   2  16:55:14  -5.19  -3.42  -265.977518    3             
iter:   3  16:56:17  -5.90  -3.57  -265.976310    3             
iter:   4  16:57:21  -5.83  -3.77  -265.975999    3             
iter:   5  16:58:24  -5.74  -3.90  -265.975660    2             
iter:   6  16:59:27  -6.40  -4.11  -265.975623    2             
iter:   7  17:00:30  -6.18  -4.18  -265.975681    2             
iter:   8  17:01:34  -7.79  -4.47  -265.975655    2             

Converged after 8 iterations.

Dipole moment: (31.181548, 25.795180, -0.861473) |e|*Ang

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

Kinetic:       -614.598063
Potential:     +461.153097
External:        +0.000000
XC:            -123.178629
Entropy (-ST):   -0.549240
Local:          +10.922560
--------------------------
Free energy:   -266.250274
Extrapolated:  -265.975655

Fermi level: -3.03304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30758    0.23491
  0   295     -3.20918    0.21335
  0   296     -3.17282    0.20046
  0   297     -3.05813    0.14060

  1   294     -3.41808    0.24479
  1   295     -3.30428    0.23444
  1   296     -3.25951    0.22648
  1   297     -3.13985    0.18606



Forces in eV/Ang:
  0 Cu    0.00038    0.00771    0.04520
  1 Cu    0.00613   -0.00605    0.05093
  2 Cu   -0.00934   -0.00171    0.04607
  3 Cu   -0.00307   -0.00469    0.05343
  4 Cu    0.00990   -0.01532   -0.01864
  5 Cu    0.00684    0.02704   -0.01733
  6 Cu    0.01564   -0.00420   -0.03475
  7 Cu    0.00595    0.02186   -0.00309
  8 Cu    0.00786    0.00657    0.01159
  9 Cu    0.01579    0.01429    0.00539
 10 Cu   -0.00159    0.01127    0.00065
 11 Cu   -0.01815    0.01381    0.00395
 12 Cu   -0.00820    0.01198   -0.01549
 13 Cu   -0.02081    0.04003    0.04798
 14 Cu   -0.00218   -0.06622    0.25676
 15 Cu    0.00348    0.02067    0.03449
 16 Cu   -0.00465    0.00410    0.04853
 17 Cu    0.00157    0.01276    0.03918
 18 Cu    0.00001    0.00204    0.04989
 19 Cu    0.00841    0.00112    0.04356
 20 Cu    0.00546   -0.00461   -0.01623
 21 Cu    0.00308    0.02530   -0.03807
 22 Cu   -0.00173    0.01345   -0.00334
 23 Cu   -0.00079   -0.01965    0.02420
 24 Cu    0.00034    0.01256    0.00126
 25 Cu   -0.00417    0.00078    0.00222
 26 Cu   -0.00160   -0.00149    0.00204
 27 Cu   -0.00150    0.01340    0.00748
 28 Cu   -0.00651    0.02171    0.00368
 29 Cu   -0.01398   -0.00499   -0.01983
 30 Cu    0.00996    0.00012    0.04774
 31 Cu   -0.00185   -0.01198    0.02784
 32 Cu    0.00336    0.03147    0.06473
 33 Cu   -0.00806    0.00031   -0.04505
 34 Cu   -0.01076    0.00566    0.01546
 35 Cu   -0.00268   -0.00365    0.00150
 36 Cu   -0.00160    0.01285   -0.02039
 37 Cu   -0.00025    0.00532   -0.00332
 38 Cu    0.00572    0.00636    0.04826
 39 Cu   -0.00907    0.00092    0.04454
 40 Cu    0.00007    0.00478   -0.02637
 41 Cu    0.01228   -0.01713   -0.01653
 42 Cu    0.01418    0.02425   -0.05017
 43 Cu    0.00265    0.00300    0.00115
 44 Cu   -0.00521    0.01266   -0.00090
 45 Cu   -0.00316    0.01782   -0.01185
 46 Cu    0.01135   -0.00323   -0.01943
 47 Cu    0.00118    0.02215    0.00194
 48 H    -0.01785    0.00099    0.00964
 49 H    -0.00257   -0.00303   -0.01190
 50 H    -0.01658   -0.00644   -0.02766
 51 H     0.03970   -0.03999    0.02096
 52 H     0.04196   -0.17525   -0.40545
 53 H     0.00647    0.01311   -0.00009
 54 H    -0.02071    0.02510   -0.05013
 55 H     0.00868    0.02572   -0.03868
 56 H    -0.07566    0.07082   -0.06969
 57 H    -0.02118    0.04180    0.01769
 58 H    -0.02598   -0.00204   -0.00382
 59 H     0.05714    0.00964   -0.00251
 60 H     0.02246    0.00753   -0.12590
 61 H    -0.00670   -0.00355    0.00207
 62 H    -0.00188   -0.01382   -0.04378
 63 H     0.04719    0.07152    0.05623
 64 H    -0.07847    0.10354   -0.03542
 65 O     0.01029    0.00601   -0.00235
 66 O     0.01928    0.06847    0.07013
 67 O     0.00870    0.00788    0.04870
 68 O     0.04045   -0.04846    0.17649
 69 O     0.05927   -0.05209   -0.02590
 70 O    -0.08710   -0.01423    0.11723
 71 O    -0.02750   -0.00690    0.07694
 72 O     0.00723   -0.23083   -0.03749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186064    1.502123   14.209822    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453028    3.713696   14.186959    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742138    1.497880   14.210544    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031928    3.713963   14.192157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331328    4.473467   16.294337    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015445    2.272317   16.376051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746498    4.460509   16.309084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479840    2.273214   16.366158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741208    5.933558   14.207585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027893    8.168764   14.190953    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308410    5.940993   14.201237    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594985    8.173922   14.190881    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604060    6.704692   16.287322    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312597    8.932496   16.292701    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036237    6.705870   16.286471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296987    1.499809   14.213835    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595171    3.715714   14.193366    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164792    4.474899   16.274981    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602716    2.242159   16.285852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173562    5.943097   14.192834    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457271    8.168995   14.185547    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745143    8.917211   16.274869    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452593    6.703923   16.283323    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180392    8.930336   16.274115    ( 0.0000,  0.0000,  0.0000)
  48 H      0.301010    1.232211   20.062701    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126101    2.090923   19.077340    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838572    2.124302   20.866475    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895664    4.233411   19.762362    ( 0.0000,  0.0000,  0.0000)
  52 H      3.788876    3.597833   17.743356    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662623    3.565013   20.078746    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884255    4.704789   19.029915    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489291    1.307192   20.760106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236321    3.373678   20.098093    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436283    5.894851   20.814306    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718849    6.617537   20.958427    ( 0.0000,  0.0000,  0.0000)
  59 H      2.806942    8.683552   20.046743    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015033    8.771906   19.034871    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607277    7.847490   20.437060    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973690    8.479256   18.976086    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689077    5.596371   20.336743    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590717    7.168861   20.564809    ( 0.0000,  0.0000,  0.0000)
  65 O      7.479106    2.110057   20.001159    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873469    4.165006   19.529633    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103137    8.685979   19.934485    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855952    2.202725   21.019783    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015215    6.765623   21.071355    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827530    8.703897   20.000460    ( 0.0000,  0.0000,  0.0000)
  71 O      1.130966    4.460712   19.955879    ( 0.0000,  0.0000,  0.0000)
  72 O      5.113187    6.362308   20.827344    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:21  -5.06   +inf  -265.977468    3             
iter:   2  17:07:24  -5.44  -3.64  -265.976713    2             
iter:   3  17:08:28  -6.04  -3.86  -265.975873    2             
iter:   4  17:09:31  -6.01  -4.14  -265.975714    2             
iter:   5  17:10:34  -6.63  -4.45  -265.975727    2             
iter:   6  17:11:37  -7.41  -4.74  -265.975740    2             

Converged after 6 iterations.

Dipole moment: (31.172486, 25.791436, -0.859820) |e|*Ang

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

Kinetic:       -614.608597
Potential:     +461.162452
External:        +0.000000
XC:            -123.165018
Entropy (-ST):   -0.549270
Local:          +10.910058
--------------------------
Free energy:   -266.250375
Extrapolated:  -265.975740

Fermi level: -3.03220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30682    0.23492
  0   295     -3.20840    0.21336
  0   296     -3.17200    0.20046
  0   297     -3.05729    0.14060

  1   294     -3.41712    0.24479
  1   295     -3.30347    0.23444
  1   296     -3.25869    0.22648
  1   297     -3.13898    0.18604



Forces in eV/Ang:
  0 Cu    0.00040    0.00712    0.04320
  1 Cu    0.00585   -0.00543    0.04939
  2 Cu   -0.00911   -0.00246    0.04428
  3 Cu   -0.00280   -0.00407    0.05164
  4 Cu    0.01017   -0.01448   -0.01844
  5 Cu    0.00721    0.02727   -0.01738
  6 Cu    0.01492   -0.00354   -0.03468
  7 Cu    0.00587    0.02213   -0.00305
  8 Cu    0.00821    0.00717    0.01172
  9 Cu    0.01572    0.01468    0.00465
 10 Cu   -0.00184    0.01139   -0.00072
 11 Cu   -0.01832    0.01446    0.00280
 12 Cu   -0.00745    0.01336   -0.01557
 13 Cu   -0.01895    0.03788    0.05292
 14 Cu   -0.00172   -0.06360    0.26420
 15 Cu    0.00034    0.01759    0.03757
 16 Cu   -0.00482    0.00494    0.04662
 17 Cu    0.00159    0.01201    0.03704
 18 Cu    0.00001    0.00272    0.04825
 19 Cu    0.00824    0.00039    0.04178
 20 Cu    0.00519   -0.00541   -0.01656
 21 Cu    0.00277    0.02528   -0.03841
 22 Cu   -0.00195    0.01376   -0.00369
 23 Cu   -0.00066   -0.02027    0.02477
 24 Cu    0.00003    0.01227    0.00055
 25 Cu   -0.00438    0.00036    0.00210
 26 Cu   -0.00184   -0.00209    0.00173
 27 Cu   -0.00111    0.01201    0.00831
 28 Cu   -0.00827    0.02089    0.00677
 29 Cu   -0.01605   -0.00567   -0.01674
 30 Cu    0.00972   -0.00064    0.04607
 31 Cu   -0.00184   -0.01128    0.02608
 32 Cu    0.00304    0.03131    0.06464
 33 Cu   -0.00764    0.00101   -0.04503
 34 Cu   -0.01116    0.00622    0.01498
 35 Cu   -0.00268   -0.00315    0.00173
 36 Cu   -0.00246    0.01473   -0.01776
 37 Cu    0.00023    0.00671   -0.00284
 38 Cu    0.00590    0.00719    0.04617
 39 Cu   -0.00892    0.00014    0.04252
 40 Cu    0.00016    0.00391   -0.02702
 41 Cu    0.01242   -0.01792   -0.01701
 42 Cu    0.01468    0.02437   -0.05079
 43 Cu    0.00247    0.00247    0.00113
 44 Cu   -0.00486    0.01268   -0.00104
 45 Cu   -0.00301    0.01653   -0.00519
 46 Cu    0.01274   -0.00448   -0.01584
 47 Cu    0.00239    0.02152    0.00491
 48 H    -0.01601    0.00097    0.00907
 49 H    -0.00359   -0.00413   -0.00908
 50 H    -0.01344   -0.00984   -0.02237
 51 H     0.03680   -0.03737    0.02412
 52 H     0.04039   -0.17438   -0.40780
 53 H     0.00516    0.01053    0.00043
 54 H    -0.01800    0.02002   -0.03601
 55 H     0.01139    0.02371   -0.03224
 56 H    -0.07693    0.07518   -0.06658
 57 H    -0.01587    0.03318    0.01520
 58 H    -0.02160   -0.00065   -0.00381
 59 H     0.04545    0.00860   -0.00098
 60 H     0.01564    0.00537   -0.09734
 61 H    -0.00738   -0.00423    0.00256
 62 H    -0.00129   -0.01215   -0.03159
 63 H     0.03580    0.05060    0.04623
 64 H    -0.06205    0.07788   -0.02869
 65 O     0.00739    0.00428   -0.00611
 66 O     0.01352    0.05188    0.05728
 67 O     0.00146    0.00805    0.04235
 68 O     0.03634   -0.05096    0.16648
 69 O     0.05461   -0.04514   -0.02386
 70 O    -0.07175   -0.01865    0.10399
 71 O    -0.02525   -0.00811    0.06555
 72 O     0.01202   -0.20227   -0.03445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186042    1.502116   14.209831    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453091    3.713757   14.186985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742128    1.497916   14.210521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031835    3.714017   14.192163    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331214    4.473472   16.294322    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015392    2.272395   16.376109    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746477    4.460112   16.310157    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479756    2.273158   16.366087    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741195    5.933514   14.207617    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027893    8.168823   14.190986    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308393    5.940990   14.201257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594973    8.173895   14.190913    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604042    6.704695   16.287413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312566    8.932564   16.292785    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.036124    6.705797   16.286419    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296979    1.499800   14.213865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595150    3.715695   14.193382    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164824    4.474914   16.274965    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602699    2.242176   16.285906    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173558    5.943106   14.192847    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457241    8.169053   14.185573    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745123    8.917302   16.274912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452663    6.703848   16.283296    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180373    8.930392   16.274190    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300766    1.232240   20.062798    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126261    2.090984   19.077141    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838313    2.124640   20.865662    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895695    4.232837   19.761873    ( 0.0000,  0.0000,  0.0000)
  52 H      3.789450    3.598236   17.745000    ( 0.0000,  0.0000,  0.0000)
  53 H      0.662777    3.565069   20.078705    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884350    4.704877   19.029631    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489023    1.307592   20.759291    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236381    3.372734   20.097667    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436169    5.895000   20.814341    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718755    6.617482   20.958402    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807240    8.683685   20.046739    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015163    8.771958   19.034278    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607335    7.847639   20.436979    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973738    8.479315   18.975853    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689414    5.596913   20.336685    ( 0.0000,  0.0000,  0.0000)
  64 H      4.590274    7.169424   20.564555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478916    2.110087   20.001154    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873386    4.164264   19.528971    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103191    8.686105   19.934737    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855847    2.202929   21.019781    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015482    6.765273   21.071284    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827156    8.704029   20.001099    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131149    4.460565   19.956191    ( 0.0000,  0.0000,  0.0000)
  72 O      5.112958    6.361159   20.827272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:15:39  -5.36   +inf  -265.976075    3             
iter:   2  17:16:42  -6.00  -3.81  -265.975890    2             
iter:   3  17:17:45  -6.50  -4.06  -265.975654    2             
iter:   4  17:18:48  -5.69  -4.13  -265.975740    3             
iter:   5  17:19:51  -6.49  -4.39  -265.975633    2             
iter:   6  17:20:55  -7.10  -4.50  -265.975625    2             
iter:   7  17:21:58  -7.53  -4.72  -265.975606    2             

Converged after 7 iterations.

Dipole moment: (31.155117, 25.784290, -0.858262) |e|*Ang

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

Kinetic:       -614.515519
Potential:     +461.060340
External:        +0.000000
XC:            -123.156100
Entropy (-ST):   -0.549336
Local:          +10.910340
--------------------------
Free energy:   -266.250274
Extrapolated:  -265.975606

Fermi level: -3.03089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30542    0.23491
  0   295     -3.20718    0.21339
  0   296     -3.17085    0.20053
  0   297     -3.05602    0.14063

  1   294     -3.41561    0.24478
  1   295     -3.30216    0.23444
  1   296     -3.25741    0.22649
  1   297     -3.13773    0.18607



Forces in eV/Ang:
  0 Cu    0.00021    0.00661    0.04280
  1 Cu    0.00541   -0.00492    0.04905
  2 Cu   -0.00881   -0.00321    0.04461
  3 Cu   -0.00252   -0.00367    0.05121
  4 Cu    0.01026   -0.01444   -0.01820
  5 Cu    0.00721    0.02697   -0.01719
  6 Cu    0.01494   -0.00338   -0.03394
  7 Cu    0.00596    0.02199   -0.00244
  8 Cu    0.00737    0.00732    0.01107
  9 Cu    0.01596    0.01537    0.00579
 10 Cu   -0.00142    0.01130   -0.00138
 11 Cu   -0.01831    0.01494    0.00338
 12 Cu   -0.00753    0.01364   -0.01908
 13 Cu   -0.01920    0.03778    0.04853
 14 Cu   -0.00275   -0.06162    0.25491
 15 Cu    0.00026    0.01878    0.03415
 16 Cu   -0.00483    0.00574    0.04617
 17 Cu    0.00178    0.01138    0.03729
 18 Cu   -0.00013    0.00318    0.04726
 19 Cu    0.00812   -0.00010    0.04148
 20 Cu    0.00555   -0.00575   -0.01639
 21 Cu    0.00321    0.02555   -0.03821
 22 Cu   -0.00200    0.01426   -0.00394
 23 Cu   -0.00057   -0.02086    0.02609
 24 Cu    0.00018    0.01164    0.00015
 25 Cu   -0.00482    0.00027    0.00168
 26 Cu   -0.00218   -0.00155    0.00105
 27 Cu   -0.00104    0.01206    0.00588
 28 Cu   -0.00831    0.01991    0.00457
 29 Cu   -0.01718   -0.00532   -0.01854
 30 Cu    0.00963   -0.00129    0.04653
 31 Cu   -0.00168   -0.01069    0.02594
 32 Cu    0.00292    0.03097    0.06570
 33 Cu   -0.00780    0.00125   -0.04470
 34 Cu   -0.01081    0.00633    0.01445
 35 Cu   -0.00287   -0.00308    0.00106
 36 Cu   -0.00117    0.01468   -0.01997
 37 Cu    0.00059    0.00650   -0.00619
 38 Cu    0.00605    0.00798    0.04565
 39 Cu   -0.00900   -0.00034    0.04215
 40 Cu   -0.00020    0.00356   -0.02722
 41 Cu    0.01240   -0.01794   -0.01713
 42 Cu    0.01430    0.02468   -0.05097
 43 Cu    0.00282    0.00221    0.00079
 44 Cu   -0.00464    0.01193   -0.00140
 45 Cu   -0.00250    0.01444   -0.00623
 46 Cu    0.01379   -0.00492   -0.01736
 47 Cu    0.00193    0.02052    0.00308
 48 H    -0.01564   -0.00001    0.00917
 49 H    -0.00236   -0.00414   -0.00764
 50 H    -0.00968   -0.01029   -0.02196
 51 H     0.03197   -0.03728    0.02476
 52 H     0.04041   -0.17145   -0.40475
 53 H     0.00216    0.00520    0.00158
 54 H    -0.01095    0.01347   -0.01024
 55 H     0.01234    0.02525   -0.02960
 56 H    -0.07835    0.07981   -0.06855
 57 H    -0.00612    0.01177    0.00890
 58 H    -0.01026   -0.00138   -0.00257
 59 H     0.02135    0.00753    0.00107
 60 H     0.00533    0.00060   -0.04181
 61 H    -0.00633   -0.00451    0.00281
 62 H     0.00134   -0.00751   -0.01139
 63 H     0.01245    0.00806    0.01813
 64 H    -0.03072    0.02844   -0.01247
 65 O     0.00534    0.00415   -0.00899
 66 O     0.02017    0.04846    0.06970
 67 O    -0.00388    0.00358    0.01689
 68 O     0.03254   -0.05510    0.16828
 69 O     0.02522   -0.01941   -0.01748
 70 O    -0.02442   -0.01629    0.03497
 71 O    -0.02953    0.00711    0.03286
 72 O     0.00397   -0.08435   -0.01898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.186005    1.502108   14.209842    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453191    3.713858   14.187029    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742113    1.497972   14.210481    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031687    3.714107   14.192173    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.331036    4.473482   16.294287    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015312    2.272513   16.376190    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746440    4.459494   16.311835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479618    2.273069   16.365965    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741175    5.933441   14.207673    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027893    8.168913   14.191036    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308365    5.940985   14.201288    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594952    8.173853   14.190962    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.604016    6.704699   16.287550    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312513    8.932668   16.292916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035937    6.705682   16.286334    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296967    1.499787   14.213910    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595115    3.715666   14.193405    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164879    4.474940   16.274935    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602675    2.242204   16.285981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173552    5.943116   14.192867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457193    8.169142   14.185614    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745094    8.917435   16.274987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452781    6.703726   16.283255    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180344    8.930477   16.274308    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300382    1.232282   20.062950    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126517    2.091081   19.076830    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837922    2.125170   20.864385    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895721    4.231932   19.761103    ( 0.0000,  0.0000,  0.0000)
  52 H      3.790356    3.598894   17.747628    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663010    3.565134   20.078645    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884530    4.704985   19.029297    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488607    1.308230   20.758020    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236470    3.371259   20.096988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436032    5.895145   20.814369    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718652    6.617395   20.958366    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807606    8.683889   20.046744    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015321    8.772019   19.033587    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607429    7.847873   20.436852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973824    8.479430   18.975576    ( 0.0000,  0.0000,  0.0000)
  63 H      4.689844    5.597583   20.336474    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589714    7.170094   20.564223    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478604    2.110130   20.001136    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873266    4.163047   19.527945    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103245    8.686289   19.935034    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855659    2.203235   21.019762    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015793    6.764821   21.071197    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826763    8.704240   20.001836    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131428    4.460386   19.956546    ( 0.0000,  0.0000,  0.0000)
  72 O      5.112572    6.359815   20.827218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:25:01  -5.35   +inf  -265.975095    2             
iter:   2  17:26:04  -6.23  -3.90  -265.975007    2             
iter:   3  17:27:07  -6.85  -4.06  -265.974891    2             
iter:   4  17:28:11  -6.21  -4.15  -265.974882    2             
iter:   5  17:29:14  -6.72  -4.38  -265.974831    2             
iter:   6  17:30:17  -7.22  -4.62  -265.974831    2             
iter:   7  17:31:20  -7.21  -4.70  -265.974830    2             
iter:   8  17:32:24  -8.50  -5.02  -265.974826    2             

Converged after 8 iterations.

Dipole moment: (31.135136, 25.774370, -0.856864) |e|*Ang

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

Kinetic:       -614.599298
Potential:     +461.113099
External:        +0.000000
XC:            -123.125249
Entropy (-ST):   -0.549400
Local:          +10.911323
--------------------------
Free energy:   -266.249526
Extrapolated:  -265.974826

Fermi level: -3.02958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30406    0.23490
  0   295     -3.20593    0.21341
  0   296     -3.16982    0.20064
  0   297     -3.05478    0.14067

  1   294     -3.41390    0.24476
  1   295     -3.30087    0.23445
  1   296     -3.25614    0.22650
  1   297     -3.13647    0.18610



Forces in eV/Ang:
  0 Cu    0.00031    0.00685    0.04360
  1 Cu    0.00567   -0.00533    0.04966
  2 Cu   -0.00904   -0.00286    0.04493
  3 Cu   -0.00265   -0.00405    0.05197
  4 Cu    0.01008   -0.01474   -0.01858
  5 Cu    0.00707    0.02700   -0.01711
  6 Cu    0.01504   -0.00383   -0.03390
  7 Cu    0.00599    0.02193   -0.00265
  8 Cu    0.00737    0.00737    0.01006
  9 Cu    0.01555    0.01423    0.00661
 10 Cu   -0.00158    0.01119   -0.00134
 11 Cu   -0.01796    0.01400    0.00483
 12 Cu   -0.00720    0.01229   -0.01797
 13 Cu   -0.01894    0.03684    0.04867
 14 Cu   -0.00225   -0.06071    0.24968
 15 Cu    0.00047    0.01790    0.03373
 16 Cu   -0.00481    0.00530    0.04687
 17 Cu    0.00169    0.01189    0.03759
 18 Cu   -0.00004    0.00294    0.04808
 19 Cu    0.00822    0.00032    0.04203
 20 Cu    0.00542   -0.00518   -0.01642
 21 Cu    0.00309    0.02555   -0.03838
 22 Cu   -0.00198    0.01402   -0.00383
 23 Cu   -0.00063   -0.02101    0.02607
 24 Cu   -0.00009    0.01163   -0.00077
 25 Cu   -0.00412    0.00054    0.00085
 26 Cu   -0.00191   -0.00099    0.00055
 27 Cu   -0.00122    0.01177    0.00462
 28 Cu   -0.00829    0.02029    0.00364
 29 Cu   -0.01574   -0.00525   -0.01883
 30 Cu    0.00974   -0.00095    0.04673
 31 Cu   -0.00181   -0.01118    0.02665
 32 Cu    0.00300    0.03107    0.06537
 33 Cu   -0.00778    0.00082   -0.04437
 34 Cu   -0.01067    0.00668    0.01372
 35 Cu   -0.00281   -0.00327    0.00066
 36 Cu   -0.00208    0.01321   -0.01929
 37 Cu    0.00000    0.00717   -0.00625
 38 Cu    0.00594    0.00758    0.04639
 39 Cu   -0.00899    0.00010    0.04279
 40 Cu   -0.00010    0.00420   -0.02703
 41 Cu    0.01237   -0.01743   -0.01675
 42 Cu    0.01434    0.02456   -0.05088
 43 Cu    0.00220    0.00255   -0.00007
 44 Cu   -0.00456    0.01197   -0.00232
 45 Cu   -0.00252    0.01570   -0.00677
 46 Cu    0.01250   -0.00452   -0.01796
 47 Cu    0.00190    0.02052    0.00189
 48 H    -0.01534   -0.00056    0.00953
 49 H    -0.00091   -0.00383   -0.00601
 50 H    -0.00596   -0.01034   -0.02140
 51 H     0.02784   -0.03782    0.02497
 52 H     0.04092   -0.16810   -0.39755
 53 H    -0.00135   -0.00130    0.00338
 54 H    -0.00299    0.00582    0.01889
 55 H     0.01329    0.02723   -0.02609
 56 H    -0.08038    0.08620   -0.07145
 57 H     0.00515   -0.01301    0.00200
 58 H     0.00370   -0.00315   -0.00098
 59 H    -0.00629    0.00654    0.00444
 60 H    -0.00656   -0.00435    0.02019
 61 H    -0.00508   -0.00548    0.00385
 62 H     0.00426   -0.00219    0.01145
 63 H    -0.01441   -0.04235   -0.01434
 64 H     0.00427   -0.02881    0.00594
 65 O     0.00369    0.00453   -0.01188
 66 O     0.02663    0.03859    0.06722
 67 O    -0.00842   -0.00047   -0.00823
 68 O     0.02820   -0.05761    0.16638
 69 O    -0.00479    0.00790   -0.01082
 70 O     0.02144   -0.01379   -0.03423
 71 O    -0.03362    0.02102   -0.00054
 72 O    -0.00336    0.03488   -0.00301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185951    1.502097   14.209852    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453332    3.713995   14.187097    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742092    1.498050   14.210423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031482    3.714231   14.192194    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330789    4.473494   16.294233    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015203    2.272671   16.376299    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746389    4.458641   16.314149    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479423    2.272941   16.365790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741147    5.933336   14.207757    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027892    8.169038   14.191101    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308327    5.940978   14.201326    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594922    8.173798   14.191025    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603980    6.704701   16.287731    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312438    8.932810   16.293092    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035676    6.705520   16.286212    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296951    1.499771   14.213968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595067    3.715625   14.193433    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164953    4.474974   16.274893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602641    2.242247   16.286078    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173543    5.943132   14.192889    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457128    8.169264   14.185665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745054    8.917620   16.275094    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452943    6.703554   16.283194    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180303    8.930593   16.274466    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299851    1.232340   20.063164    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126879    2.091214   19.076403    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837405    2.125902   20.862616    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895726    4.230670   19.760033    ( 0.0000,  0.0000,  0.0000)
  52 H      3.791615    3.599835   17.751321    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663312    3.565182   20.078572    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884833    4.705084   19.029030    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488037    1.309131   20.756279    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236575    3.369254   20.096020    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435916    5.895187   20.814365    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718596    6.617264   20.958325    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807931    8.684167   20.046772    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015459    8.772068   19.033046    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607567    7.848193   20.436681    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973963    8.479624   18.975348    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690265    5.598183   20.335965    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589172    7.170642   20.563883    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478160    2.110189   20.001094    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873135    4.161286   19.526522    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103281    8.686519   19.935274    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855365    2.203639   21.019725    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016031    6.764370   21.071119    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826536    8.704545   20.002396    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131794    4.460229   19.956813    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111989    6.358750   20.827248    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:05  -5.28   +inf  -265.973646    3             
iter:   2  17:36:08  -6.36  -3.96  -265.973572    2             
iter:   3  17:37:11  -6.89  -4.09  -265.973494    2             
iter:   4  17:38:14  -6.38  -4.15  -265.973457    3             
iter:   5  17:39:18  -6.71  -4.34  -265.973401    2             
iter:   6  17:40:21  -7.24  -4.58  -265.973397    2             
iter:   7  17:41:24  -6.92  -4.65  -265.973423    2             
iter:   8  17:42:27  -8.09  -4.89  -265.973409    2             

Converged after 8 iterations.

Dipole moment: (31.120918, 25.759551, -0.854364) |e|*Ang

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

Kinetic:       -614.776990
Potential:     +461.249266
External:        +0.000000
XC:            -123.083742
Entropy (-ST):   -0.549463
Local:          +10.912787
--------------------------
Free energy:   -266.248141
Extrapolated:  -265.973409

Fermi level: -3.02771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30218    0.23490
  0   295     -3.20419    0.21345
  0   296     -3.16826    0.20076
  0   297     -3.05298    0.14071

  1   294     -3.41153    0.24473
  1   295     -3.29906    0.23445
  1   296     -3.25434    0.22651
  1   297     -3.13464    0.18611



Forces in eV/Ang:
  0 Cu    0.00010    0.00706    0.04262
  1 Cu    0.00529   -0.00524    0.04873
  2 Cu   -0.00866   -0.00283    0.04443
  3 Cu   -0.00241   -0.00402    0.05088
  4 Cu    0.01016   -0.01526   -0.01867
  5 Cu    0.00711    0.02725   -0.01753
  6 Cu    0.01490   -0.00436   -0.03347
  7 Cu    0.00609    0.02230   -0.00257
  8 Cu    0.00659    0.00768    0.00964
  9 Cu    0.01600    0.01387    0.00912
 10 Cu   -0.00110    0.01120   -0.00130
 11 Cu   -0.01824    0.01338    0.00683
 12 Cu   -0.00704    0.01213   -0.01809
 13 Cu   -0.01751    0.03445    0.04600
 14 Cu   -0.00318   -0.05519    0.23854
 15 Cu   -0.00108    0.01693    0.03165
 16 Cu   -0.00473    0.00531    0.04570
 17 Cu    0.00187    0.01163    0.03694
 18 Cu   -0.00018    0.00265    0.04643
 19 Cu    0.00809    0.00021    0.04104
 20 Cu    0.00569   -0.00471   -0.01671
 21 Cu    0.00340    0.02532   -0.03831
 22 Cu   -0.00205    0.01397   -0.00455
 23 Cu   -0.00061   -0.02203    0.02856
 24 Cu   -0.00012    0.01140   -0.00068
 25 Cu   -0.00438    0.00083    0.00052
 26 Cu   -0.00232    0.00054    0.00066
 27 Cu   -0.00112    0.01240    0.00456
 28 Cu   -0.00793    0.01918    0.00316
 29 Cu   -0.01632   -0.00480   -0.01774
 30 Cu    0.00957   -0.00085    0.04638
 31 Cu   -0.00166   -0.01087    0.02599
 32 Cu    0.00281    0.03120    0.06564
 33 Cu   -0.00782    0.00046   -0.04429
 34 Cu   -0.01046    0.00692    0.01334
 35 Cu   -0.00288   -0.00397    0.00012
 36 Cu   -0.00097    0.01280   -0.01880
 37 Cu    0.00018    0.00656   -0.00674
 38 Cu    0.00601    0.00759    0.04511
 39 Cu   -0.00905   -0.00001    0.04172
 40 Cu   -0.00044    0.00464   -0.02771
 41 Cu    0.01236   -0.01681   -0.01695
 42 Cu    0.01406    0.02435   -0.05114
 43 Cu    0.00245    0.00247   -0.00021
 44 Cu   -0.00404    0.01151   -0.00215
 45 Cu   -0.00216    0.01400   -0.00703
 46 Cu    0.01298   -0.00472   -0.01657
 47 Cu    0.00115    0.01923    0.00184
 48 H    -0.01514   -0.00123    0.00982
 49 H     0.00088   -0.00358   -0.00505
 50 H    -0.00324   -0.01033   -0.02056
 51 H     0.02325   -0.03844    0.02475
 52 H     0.04135   -0.16233   -0.38905
 53 H    -0.00420   -0.00607    0.00488
 54 H     0.00316    0.00013    0.04093
 55 H     0.01382    0.02760   -0.02259
 56 H    -0.08150    0.09092   -0.07285
 57 H     0.01424   -0.03311   -0.00358
 58 H     0.01483   -0.00484    0.00038
 59 H    -0.02651    0.00576    0.00709
 60 H    -0.01549   -0.00843    0.06588
 61 H    -0.00394   -0.00639    0.00462
 62 H     0.00649    0.00198    0.02886
 63 H    -0.03496   -0.08073   -0.03957
 64 H     0.03019   -0.07239    0.01972
 65 O     0.00247    0.00473   -0.01424
 66 O     0.03121    0.03095    0.06737
 67 O    -0.01162   -0.00352   -0.02724
 68 O     0.02532   -0.05793    0.16201
 69 O    -0.02888    0.02929   -0.00585
 70 O     0.05397   -0.01194   -0.08432
 71 O    -0.03568    0.03097   -0.02537
 72 O    -0.00846    0.12227    0.00790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185948    1.502097   14.209852    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453340    3.714003   14.187103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742091    1.498054   14.210419    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031471    3.714237   14.192198    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330775    4.473494   16.294229    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015199    2.272678   16.376303    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746385    4.458599   16.314268    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479411    2.272933   16.365779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741146    5.933329   14.207764    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027892    8.169044   14.191104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308325    5.940978   14.201327    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594920    8.173796   14.191028    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603978    6.704702   16.287740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312434    8.932817   16.293101    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035662    6.705512   16.286206    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296951    1.499771   14.213970    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595064    3.715622   14.193434    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164958    4.474975   16.274891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602639    2.242249   16.286082    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173542    5.943133   14.192890    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457125    8.169270   14.185668    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745052    8.917629   16.275099    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452953    6.703544   16.283191    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180300    8.930598   16.274474    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299822    1.232342   20.063176    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126900    2.091222   19.076380    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837382    2.125941   20.862521    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895720    4.230600   19.759975    ( 0.0000,  0.0000,  0.0000)
  52 H      3.791683    3.599891   17.751527    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663324    3.565177   20.078570    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884859    4.705080   19.029050    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488007    1.309182   20.756190    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236577    3.369154   20.095963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435923    5.895160   20.814357    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718609    6.617255   20.958325    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807917    8.684180   20.046777    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015452    8.772064   19.033089    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607576    7.848210   20.436673    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973974    8.479640   18.975363    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690256    5.598157   20.335900    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589183    7.170604   20.563886    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478135    2.110192   20.001089    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873135    4.161179   19.526446    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103276    8.686527   19.935258    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855344    2.203658   21.019721    ( 0.0000,  0.0000,  0.0000)
  69 O      0.016009    6.764377   21.071122    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826578    8.704563   20.002346    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131810    4.460237   19.956788    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111949    6.358830   20.827267    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:26  -5.76   +inf  -265.974043    2             
iter:   2  17:45:30  -5.72  -3.89  -265.973758    2             
iter:   3  17:46:33  -6.66  -3.92  -265.973387    2             
iter:   4  17:47:36  -6.66  -4.79  -265.973369    2             
iter:   5  17:48:40  -7.77  -5.18  -265.973370    2             

Converged after 5 iterations.

Dipole moment: (31.122725, 25.759189, -0.854400) |e|*Ang

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

Kinetic:       -614.712053
Potential:     +461.187732
External:        +0.000000
XC:            -123.091637
Entropy (-ST):   -0.549474
Local:          +10.917326
--------------------------
Free energy:   -266.248107
Extrapolated:  -265.973370

Fermi level: -3.02766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30212    0.23490
  0   295     -3.20414    0.21345
  0   296     -3.16824    0.20078
  0   297     -3.05295    0.14072

  1   294     -3.41146    0.24473
  1   295     -3.29900    0.23445
  1   296     -3.25429    0.22651
  1   297     -3.13460    0.18612



Forces in eV/Ang:
  0 Cu    0.00018    0.00708    0.04290
  1 Cu    0.00536   -0.00521    0.04913
  2 Cu   -0.00871   -0.00276    0.04443
  3 Cu   -0.00244   -0.00396    0.05126
  4 Cu    0.01015   -0.01496   -0.01899
  5 Cu    0.00724    0.02738   -0.01732
  6 Cu    0.01465   -0.00405   -0.03378
  7 Cu    0.00592    0.02240   -0.00260
  8 Cu    0.00712    0.00742    0.01061
  9 Cu    0.01514    0.01347    0.00772
 10 Cu   -0.00156    0.01033   -0.00115
 11 Cu   -0.01763    0.01326    0.00577
 12 Cu   -0.00654    0.01247   -0.01742
 13 Cu   -0.01554    0.03312    0.04785
 14 Cu   -0.00180   -0.05416    0.24435
 15 Cu   -0.00313    0.01376    0.03192
 16 Cu   -0.00482    0.00527    0.04610
 17 Cu    0.00180    0.01161    0.03709
 18 Cu   -0.00013    0.00272    0.04714
 19 Cu    0.00807    0.00013    0.04139
 20 Cu    0.00558   -0.00506   -0.01652
 21 Cu    0.00318    0.02528   -0.03869
 22 Cu   -0.00205    0.01402   -0.00423
 23 Cu   -0.00065   -0.02148    0.02828
 24 Cu   -0.00034    0.01173   -0.00020
 25 Cu   -0.00365    0.00114    0.00048
 26 Cu   -0.00210    0.00002    0.00140
 27 Cu   -0.00135    0.01240    0.00223
 28 Cu   -0.00758    0.01993    0.00064
 29 Cu   -0.01580   -0.00577   -0.01913
 30 Cu    0.00954   -0.00080    0.04635
 31 Cu   -0.00172   -0.01090    0.02618
 32 Cu    0.00283    0.03114    0.06534
 33 Cu   -0.00756    0.00073   -0.04434
 34 Cu   -0.01068    0.00680    0.01406
 35 Cu   -0.00275   -0.00366    0.00042
 36 Cu   -0.00284    0.01332   -0.02013
 37 Cu   -0.00010    0.00620   -0.00726
 38 Cu    0.00605    0.00753    0.04555
 39 Cu   -0.00896   -0.00011    0.04210
 40 Cu   -0.00035    0.00430   -0.02745
 41 Cu    0.01237   -0.01710   -0.01690
 42 Cu    0.01426    0.02431   -0.05136
 43 Cu    0.00165    0.00288   -0.00025
 44 Cu   -0.00415    0.01217   -0.00140
 45 Cu   -0.00293    0.01495   -0.01092
 46 Cu    0.01257   -0.00452   -0.01848
 47 Cu    0.00138    0.02006   -0.00074
 48 H    -0.01415   -0.00100    0.00983
 49 H    -0.00010   -0.00362   -0.00414
 50 H    -0.00326   -0.01095   -0.01805
 51 H     0.02234   -0.03702    0.02624
 52 H     0.04094   -0.16228   -0.38988
 53 H    -0.00441   -0.00596    0.00505
 54 H     0.00229    0.00048    0.03954
 55 H     0.01417    0.02667   -0.02010
 56 H    -0.08051    0.09124   -0.07042
 57 H     0.01323   -0.03153   -0.00280
 58 H     0.01457   -0.00525    0.00066
 59 H    -0.02540    0.00574    0.00698
 60 H    -0.01470   -0.00767    0.06254
 61 H    -0.00363   -0.00647    0.00489
 62 H     0.00622    0.00152    0.02809
 63 H    -0.03365   -0.07750   -0.03621
 64 H     0.02897   -0.07002    0.01946
 65 O     0.00274    0.00620   -0.01442
 66 O     0.03134    0.02553    0.06308
 67 O    -0.00828   -0.00234   -0.02706
 68 O     0.02346   -0.05614    0.15730
 69 O    -0.02744    0.02966   -0.00535
 70 O     0.05178   -0.00844   -0.08655
 71 O    -0.03463    0.03097   -0.02557
 72 O    -0.00908    0.12345    0.00863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185941    1.502096   14.209853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453356    3.714017   14.187114    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742089    1.498062   14.210413    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031448    3.714250   14.192204    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330750    4.473495   16.294222    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015191    2.272690   16.376313    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746379    4.458515   16.314512    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479386    2.272915   16.365758    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741143    5.933315   14.207778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027891    8.169058   14.191110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308322    5.940978   14.201330    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594917    8.173792   14.191035    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603974    6.704703   16.287756    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312426    8.932832   16.293116    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035633    6.705494   16.286192    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296949    1.499770   14.213976    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595059    3.715617   14.193436    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164966    4.474978   16.274886    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602635    2.242254   16.286090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173541    5.943135   14.192891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457119    8.169284   14.185673    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745048    8.917648   16.275108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452971    6.703525   16.283184    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180295    8.930610   16.274487    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299765    1.232348   20.063200    ( 0.0000,  0.0000,  0.0000)
  49 H      7.126942    2.091236   19.076336    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837335    2.126019   20.862334    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895707    4.230462   19.759859    ( 0.0000,  0.0000,  0.0000)
  52 H      3.791819    3.600004   17.751939    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663349    3.565168   20.078566    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884909    4.705074   19.029088    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487949    1.309283   20.756013    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236581    3.368956   20.095849    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435936    5.895108   20.814341    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718634    6.617236   20.958324    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807890    8.684208   20.046788    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015439    8.772058   19.033172    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607594    7.848242   20.436656    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973995    8.479673   18.975392    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690240    5.598107   20.335771    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589204    7.170530   20.563891    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478084    2.110199   20.001079    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873134    4.160962   19.526291    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103270    8.686544   19.935224    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855301    2.203697   21.019709    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015966    6.764391   21.071129    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826659    8.704603   20.002245    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131843    4.460252   19.956738    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111869    6.358991   20.827305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:51:35  -6.15   +inf  -265.973675    2             
iter:   2  17:52:38  -5.96  -3.96  -265.973519    2             
iter:   3  17:53:41  -6.81  -4.05  -265.973311    2             
iter:   4  17:54:44  -7.17  -4.93  -265.973302    2             
iter:   5  17:55:47  -8.04  -5.21  -265.973297    2             

Converged after 5 iterations.

Dipole moment: (31.125840, 25.756946, -0.853730) |e|*Ang

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

Kinetic:       -614.705023
Potential:     +461.181213
External:        +0.000000
XC:            -123.092563
Entropy (-ST):   -0.549481
Local:          +10.917816
--------------------------
Free energy:   -266.248037
Extrapolated:  -265.973297

Fermi level: -3.02724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30170    0.23490
  0   295     -3.20373    0.21346
  0   296     -3.16786    0.20079
  0   297     -3.05254    0.14073

  1   294     -3.41102    0.24473
  1   295     -3.29859    0.23445
  1   296     -3.25388    0.22651
  1   297     -3.13418    0.18612



Forces in eV/Ang:
  0 Cu    0.00015    0.00701    0.04248
  1 Cu    0.00534   -0.00522    0.04865
  2 Cu   -0.00869   -0.00284    0.04418
  3 Cu   -0.00243   -0.00397    0.05079
  4 Cu    0.01015   -0.01500   -0.01906
  5 Cu    0.00715    0.02726   -0.01762
  6 Cu    0.01480   -0.00417   -0.03383
  7 Cu    0.00602    0.02228   -0.00279
  8 Cu    0.00689    0.00761    0.00998
  9 Cu    0.01555    0.01366    0.00864
 10 Cu   -0.00135    0.01091   -0.00114
 11 Cu   -0.01793    0.01332    0.00655
 12 Cu   -0.00676    0.01233   -0.01846
 13 Cu   -0.01629    0.03355    0.04606
 14 Cu   -0.00236   -0.05388    0.23961
 15 Cu   -0.00241    0.01499    0.03063
 16 Cu   -0.00476    0.00533    0.04562
 17 Cu    0.00184    0.01159    0.03675
 18 Cu   -0.00016    0.00274    0.04649
 19 Cu    0.00807    0.00017    0.04094
 20 Cu    0.00559   -0.00493   -0.01676
 21 Cu    0.00324    0.02537   -0.03866
 22 Cu   -0.00205    0.01403   -0.00455
 23 Cu   -0.00063   -0.02180    0.02847
 24 Cu   -0.00024    0.01132   -0.00059
 25 Cu   -0.00397    0.00103    0.00037
 26 Cu   -0.00220    0.00015    0.00084
 27 Cu   -0.00125    0.01233    0.00228
 28 Cu   -0.00766    0.01934    0.00072
 29 Cu   -0.01579   -0.00535   -0.01927
 30 Cu    0.00956   -0.00087    0.04611
 31 Cu   -0.00170   -0.01088    0.02582
 32 Cu    0.00282    0.03113    0.06537
 33 Cu   -0.00772    0.00063   -0.04449
 34 Cu   -0.01062    0.00694    0.01355
 35 Cu   -0.00282   -0.00360    0.00024
 36 Cu   -0.00204    0.01309   -0.02063
 37 Cu    0.00001    0.00650   -0.00807
 38 Cu    0.00601    0.00760    0.04505
 39 Cu   -0.00899   -0.00007    0.04164
 40 Cu   -0.00036    0.00443   -0.02772
 41 Cu    0.01236   -0.01699   -0.01702
 42 Cu    0.01420    0.02439   -0.05140
 43 Cu    0.00199    0.00273   -0.00035
 44 Cu   -0.00409    0.01162   -0.00196
 45 Cu   -0.00261    0.01441   -0.01053
 46 Cu    0.01249   -0.00467   -0.01851
 47 Cu    0.00119    0.01942   -0.00066
 48 H    -0.01439   -0.00111    0.00972
 49 H     0.00004   -0.00366   -0.00462
 50 H    -0.00368   -0.01089   -0.01836
 51 H     0.02284   -0.03729    0.02551
 52 H     0.04105   -0.16174   -0.38888
 53 H    -0.00396   -0.00489    0.00469
 54 H     0.00137    0.00157    0.03561
 55 H     0.01391    0.02590   -0.02066
 56 H    -0.08022    0.09031   -0.07034
 57 H     0.01188   -0.02873   -0.00212
 58 H     0.01267   -0.00497    0.00045
 59 H    -0.02124    0.00583    0.00639
 60 H    -0.01294   -0.00726    0.05404
 61 H    -0.00375   -0.00618    0.00452
 62 H     0.00579    0.00089    0.02504
 63 H    -0.03005   -0.07035   -0.03225
 64 H     0.02423   -0.06232    0.01692
 65 O     0.00305    0.00541   -0.01393
 66 O     0.02989    0.02723    0.06172
 67 O    -0.00886   -0.00270   -0.02440
 68 O     0.02430   -0.05507    0.15547
 69 O    -0.02554    0.02662   -0.00623
 70 O     0.04708   -0.00938   -0.07828
 71 O    -0.03417    0.02956   -0.02205
 72 O    -0.00836    0.11012    0.00556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185932    1.502096   14.209853    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453379    3.714038   14.187131    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742086    1.498075   14.210402    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031414    3.714269   14.192213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330710    4.473496   16.294211    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015179    2.272709   16.376327    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746371    4.458388   16.314877    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479348    2.272889   16.365724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741138    5.933294   14.207800    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027891    8.169078   14.191119    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308316    5.940978   14.201334    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594911    8.173786   14.191045    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603968    6.704704   16.287780    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312414    8.932854   16.293139    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035590    6.705467   16.286170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296946    1.499769   14.213984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595051    3.715609   14.193439    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164978    4.474983   16.274877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602629    2.242261   16.286101    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173538    5.943138   14.192893    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457110    8.169303   14.185681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745042    8.917677   16.275120    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452999    6.703497   16.283173    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180288    8.930627   16.274507    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299679    1.232356   20.063237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127005    2.091258   19.076268    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837264    2.126136   20.862054    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895689    4.230254   19.759686    ( 0.0000,  0.0000,  0.0000)
  52 H      3.792023    3.600173   17.752556    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663387    3.565155   20.078561    ( 0.0000,  0.0000,  0.0000)
  54 H      0.884983    4.705065   19.029143    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487861    1.309434   20.755748    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236588    3.368657   20.095679    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435955    5.895032   20.814318    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718671    6.617208   20.958323    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807852    8.684249   20.046803    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015422    8.772048   19.033289    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607621    7.848291   20.436632    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974028    8.479722   18.975434    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690220    5.598038   20.335581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589233    7.170426   20.563898    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478008    2.110210   20.001064    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873131    4.160635   19.526056    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103262    8.686569   19.935176    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855237    2.203758   21.019688    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015903    6.764410   21.071138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826777    8.704663   20.002099    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131893    4.460273   19.956666    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111750    6.359224   20.827361    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:58:29  -5.76   +inf  -265.974230    2             
iter:   2  17:59:33  -5.48  -3.73  -265.973844    2             
iter:   3  18:00:36  -6.35  -3.82  -265.973199    2             
iter:   4  18:01:39  -6.93  -4.75  -265.973179    2             
iter:   5  18:02:42  -7.78  -5.09  -265.973171    2             

Converged after 5 iterations.

Dipole moment: (31.130465, 25.754085, -0.853116) |e|*Ang

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

Kinetic:       -614.678658
Potential:     +461.157509
External:        +0.000000
XC:            -123.095668
Entropy (-ST):   -0.549488
Local:          +10.918390
--------------------------
Free energy:   -266.247915
Extrapolated:  -265.973171

Fermi level: -3.02683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30127    0.23490
  0   295     -3.20333    0.21346
  0   296     -3.16751    0.20082
  0   297     -3.05214    0.14074

  1   294     -3.41055    0.24473
  1   295     -3.29818    0.23445
  1   296     -3.25348    0.22652
  1   297     -3.13378    0.18612



Forces in eV/Ang:
  0 Cu    0.00013    0.00700    0.04220
  1 Cu    0.00531   -0.00522    0.04840
  2 Cu   -0.00866   -0.00287    0.04390
  3 Cu   -0.00242   -0.00398    0.05052
  4 Cu    0.01016   -0.01495   -0.01914
  5 Cu    0.00720    0.02732   -0.01778
  6 Cu    0.01469   -0.00415   -0.03388
  7 Cu    0.00600    0.02234   -0.00292
  8 Cu    0.00699    0.00769    0.00987
  9 Cu    0.01536    0.01355    0.00835
 10 Cu   -0.00138    0.01073   -0.00138
 11 Cu   -0.01777    0.01326    0.00628
 12 Cu   -0.00658    0.01247   -0.01899
 13 Cu   -0.01563    0.03298    0.04534
 14 Cu   -0.00221   -0.05222    0.23749
 15 Cu   -0.00296    0.01431    0.02978
 16 Cu   -0.00475    0.00536    0.04535
 17 Cu    0.00186    0.01156    0.03649
 18 Cu   -0.00017    0.00276    0.04624
 19 Cu    0.00805    0.00016    0.04068
 20 Cu    0.00560   -0.00495   -0.01691
 21 Cu    0.00319    0.02533   -0.03873
 22 Cu   -0.00205    0.01407   -0.00469
 23 Cu   -0.00063   -0.02182    0.02849
 24 Cu   -0.00031    0.01120   -0.00072
 25 Cu   -0.00383    0.00111    0.00011
 26 Cu   -0.00221    0.00018    0.00072
 27 Cu   -0.00125    0.01224    0.00124
 28 Cu   -0.00754    0.01923   -0.00040
 29 Cu   -0.01570   -0.00559   -0.01996
 30 Cu    0.00955   -0.00089    0.04586
 31 Cu   -0.00169   -0.01086    0.02560
 32 Cu    0.00278    0.03113    0.06522
 33 Cu   -0.00764    0.00068   -0.04454
 34 Cu   -0.01068    0.00701    0.01335
 35 Cu   -0.00276   -0.00351   -0.00003
 36 Cu   -0.00230    0.01325   -0.02140
 37 Cu   -0.00002    0.00643   -0.00897
 38 Cu    0.00601    0.00763    0.04475
 39 Cu   -0.00899   -0.00008    0.04136
 40 Cu   -0.00040    0.00439   -0.02792
 41 Cu    0.01238   -0.01704   -0.01711
 42 Cu    0.01425    0.02435   -0.05148
 43 Cu    0.00187    0.00275   -0.00058
 44 Cu   -0.00399    0.01152   -0.00201
 45 Cu   -0.00270    0.01418   -0.01180
 46 Cu    0.01243   -0.00475   -0.01922
 47 Cu    0.00119    0.01931   -0.00180
 48 H    -0.01456   -0.00104    0.00972
 49 H     0.00022   -0.00358   -0.00506
 50 H    -0.00456   -0.01069   -0.01861
 51 H     0.02320   -0.03784    0.02478
 52 H     0.04125   -0.16081   -0.38734
 53 H    -0.00336   -0.00358    0.00428
 54 H     0.00008    0.00298    0.03019
 55 H     0.01355    0.02519   -0.02120
 56 H    -0.07970    0.08872   -0.06980
 57 H     0.00984   -0.02451   -0.00093
 58 H     0.01021   -0.00460    0.00034
 59 H    -0.01568    0.00614    0.00557
 60 H    -0.01057   -0.00644    0.04205
 61 H    -0.00390   -0.00596    0.00430
 62 H     0.00533    0.00010    0.02100
 63 H    -0.02500   -0.06025   -0.02626
 64 H     0.01772   -0.05174    0.01363
 65 O     0.00361    0.00554   -0.01319
 66 O     0.02813    0.02644    0.05848
 67 O    -0.00764   -0.00216   -0.02056
 68 O     0.02423   -0.05289    0.15233
 69 O    -0.02197    0.02279   -0.00692
 70 O     0.03973   -0.00875   -0.06847
 71 O    -0.03287    0.02716   -0.01741
 72 O    -0.00796    0.09259    0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185919    1.502095   14.209854    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453412    3.714067   14.187153    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742082    1.498092   14.210388    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031368    3.714295   14.192226    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330658    4.473499   16.294195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015163    2.272734   16.376345    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746359    4.458218   16.315371    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479296    2.272852   16.365678    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741132    5.933265   14.207829    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027889    8.169105   14.191132    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308309    5.940978   14.201339    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594903    8.173778   14.191058    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603960    6.704706   16.287810    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312398    8.932884   16.293168    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035531    6.705430   16.286140    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296943    1.499768   14.213995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595040    3.715599   14.193443    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164994    4.474990   16.274863    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602622    2.242270   16.286114    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173535    5.943142   14.192895    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457097    8.169330   14.185691    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745033    8.917715   16.275134    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453036    6.703458   16.283155    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180277    8.930650   16.274533    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299564    1.232367   20.063286    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127090    2.091288   19.076178    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837167    2.126293   20.861675    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895665    4.229973   19.759452    ( 0.0000,  0.0000,  0.0000)
  52 H      3.792299    3.600400   17.753385    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663439    3.565139   20.078553    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885082    4.705055   19.029210    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487742    1.309637   20.755391    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236596    3.368253   20.095450    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435977    5.894934   20.814288    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718717    6.617171   20.958322    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807809    8.684305   20.046823    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015402    8.772036   19.033431    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607657    7.848358   20.436598    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974071    8.479787   18.975484    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690198    5.597957   20.335332    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589262    7.170299   20.563902    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477907    2.110226   20.001044    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873126    4.160194   19.525735    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103252    8.686603   19.935115    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855150    2.203841   21.019658    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015823    6.764432   21.071149    ( 0.0000,  0.0000,  0.0000)
  70 O      3.826927    8.704744   20.001913    ( 0.0000,  0.0000,  0.0000)
  71 O      1.131962    4.460300   19.956574    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111589    6.359516   20.827431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:06:27  -5.50   +inf  -265.974941    2             
iter:   2  18:07:31  -5.20  -3.59  -265.974258    2             
iter:   3  18:08:34  -6.06  -3.68  -265.973013    2             
iter:   4  18:09:37  -6.76  -4.61  -265.972983    2             
iter:   5  18:10:40  -7.55  -4.96  -265.972973    2             

Converged after 5 iterations.

Dipole moment: (31.136417, 25.750116, -0.852314) |e|*Ang

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

Kinetic:       -614.665503
Potential:     +461.145674
External:        +0.000000
XC:            -123.097303
Entropy (-ST):   -0.549495
Local:          +10.918906
--------------------------
Free energy:   -266.247720
Extrapolated:  -265.972973

Fermi level: -3.02625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30068    0.23490
  0   295     -3.20276    0.21346
  0   296     -3.16701    0.20085
  0   297     -3.05158    0.14074

  1   294     -3.40989    0.24472
  1   295     -3.29761    0.23446
  1   296     -3.25291    0.22652
  1   297     -3.13321    0.18613



Forces in eV/Ang:
  0 Cu    0.00012    0.00698    0.04192
  1 Cu    0.00530   -0.00523    0.04811
  2 Cu   -0.00864   -0.00290    0.04366
  3 Cu   -0.00241   -0.00400    0.05022
  4 Cu    0.01015   -0.01493   -0.01923
  5 Cu    0.00719    0.02729   -0.01787
  6 Cu    0.01468   -0.00419   -0.03389
  7 Cu    0.00603    0.02232   -0.00302
  8 Cu    0.00694    0.00779    0.00954
  9 Cu    0.01539    0.01350    0.00876
 10 Cu   -0.00133    0.01084   -0.00138
 11 Cu   -0.01778    0.01320    0.00667
 12 Cu   -0.00652    0.01243   -0.01942
 13 Cu   -0.01539    0.03257    0.04440
 14 Cu   -0.00231   -0.05081    0.23390
 15 Cu   -0.00312    0.01417    0.02888
 16 Cu   -0.00472    0.00537    0.04504
 17 Cu    0.00187    0.01155    0.03623
 18 Cu   -0.00018    0.00276    0.04590
 19 Cu    0.00804    0.00018    0.04039
 20 Cu    0.00558   -0.00489   -0.01701
 21 Cu    0.00316    0.02535   -0.03871
 22 Cu   -0.00206    0.01406   -0.00485
 23 Cu   -0.00063   -0.02195    0.02868
 24 Cu   -0.00034    0.01088   -0.00093
 25 Cu   -0.00383    0.00116   -0.00010
 26 Cu   -0.00224    0.00027    0.00045
 27 Cu   -0.00124    0.01219    0.00076
 28 Cu   -0.00748    0.01886   -0.00085
 29 Cu   -0.01549   -0.00552   -0.02018
 30 Cu    0.00954   -0.00090    0.04562
 31 Cu   -0.00168   -0.01085    0.02538
 32 Cu    0.00275    0.03113    0.06516
 33 Cu   -0.00764    0.00067   -0.04457
 34 Cu   -0.01069    0.00712    0.01304
 35 Cu   -0.00275   -0.00340   -0.00025
 36 Cu   -0.00223    0.01318   -0.02184
 37 Cu   -0.00004    0.00655   -0.00951
 38 Cu    0.00600    0.00764    0.04443
 39 Cu   -0.00900   -0.00006    0.04106
 40 Cu   -0.00040    0.00445   -0.02805
 41 Cu    0.01239   -0.01702   -0.01709
 42 Cu    0.01427    0.02436   -0.05147
 43 Cu    0.00189    0.00276   -0.00076
 44 Cu   -0.00390    0.01119   -0.00224
 45 Cu   -0.00264    0.01389   -0.01230
 46 Cu    0.01223   -0.00480   -0.01945
 47 Cu    0.00109    0.01891   -0.00229
 48 H    -0.01479   -0.00098    0.00966
 49 H     0.00043   -0.00352   -0.00565
 50 H    -0.00557   -0.01052   -0.01877
 51 H     0.02391   -0.03837    0.02385
 52 H     0.04146   -0.15967   -0.38544
 53 H    -0.00260   -0.00186    0.00377
 54 H    -0.00161    0.00476    0.02332
 55 H     0.01318    0.02414   -0.02171
 56 H    -0.07907    0.08702   -0.06914
 57 H     0.00732   -0.01924    0.00053
 58 H     0.00698   -0.00417    0.00013
 59 H    -0.00863    0.00647    0.00459
 60 H    -0.00762   -0.00546    0.02685
 61 H    -0.00410   -0.00566    0.00397
 62 H     0.00468   -0.00095    0.01585
 63 H    -0.01866   -0.04769   -0.01875
 64 H     0.00937   -0.03833    0.00932
 65 O     0.00415    0.00536   -0.01244
 66 O     0.02602    0.02653    0.05492
 67 O    -0.00670   -0.00163   -0.01540
 68 O     0.02484   -0.05073    0.14923
 69 O    -0.01711    0.01752   -0.00804
 70 O     0.02989   -0.00876   -0.05416
 71 O    -0.03143    0.02402   -0.01092
 72 O    -0.00685    0.06788   -0.00213

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185903    1.502095   14.209855    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453453    3.714104   14.187183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742076    1.498114   14.210371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031308    3.714328   14.192242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330591    4.473502   16.294173    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015144    2.272765   16.376366    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746344    4.458004   16.316000    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479229    2.272805   16.365618    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741125    5.933228   14.207868    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027888    8.169139   14.191147    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308299    5.940978   14.201344    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594894    8.173768   14.191075    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603950    6.704709   16.287846    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312377    8.932921   16.293204    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035457    6.705383   16.286099    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296938    1.499767   14.214009    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595027    3.715586   14.193447    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165014    4.474999   16.274843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602612    2.242283   16.286128    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173532    5.943148   14.192898    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457081    8.169363   14.185703    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745022    8.917763   16.275149    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453083    6.703408   16.283132    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180263    8.930680   16.274563    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299416    1.232381   20.063348    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127199    2.091326   19.076061    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837041    2.126494   20.861193    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895635    4.229612   19.759152    ( 0.0000,  0.0000,  0.0000)
  52 H      3.792652    3.600690   17.754438    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663507    3.565122   20.078542    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885204    4.705045   19.029283    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487590    1.309894   20.754933    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236607    3.367737   20.095157    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436002    5.894819   20.814253    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718771    6.617123   20.958320    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807767    8.684378   20.046847    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015381    8.772022   19.033586    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607703    7.848443   20.436555    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974124    8.479868   18.975539    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690181    5.597877   20.335028    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589286    7.170160   20.563901    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477778    2.110246   20.001019    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873115    4.159630   19.525319    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103242    8.686647   19.935047    ( 0.0000,  0.0000,  0.0000)
  68 O      4.855040    2.203952   21.019615    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015728    6.764450   21.071162    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827102    8.704848   20.001699    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132051    4.460329   19.956468    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111385    6.359849   20.827513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:13:38  -5.34   +inf  -265.975533    2             
iter:   2  18:14:41  -5.04  -3.51  -265.974566    2             
iter:   3  18:15:45  -5.89  -3.60  -265.972728    2             
iter:   4  18:16:48  -6.65  -4.53  -265.972691    2             
iter:   5  18:17:51  -7.38  -4.88  -265.972678    2             
iter:   6  18:18:54  -7.65  -4.75  -265.972663    2             

Converged after 6 iterations.

Dipole moment: (31.143530, 25.745578, -0.851621) |e|*Ang

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

Kinetic:       -614.695069
Potential:     +461.172585
External:        +0.000000
XC:            -123.093972
Entropy (-ST):   -0.549527
Local:          +10.918556
--------------------------
Free energy:   -266.247427
Extrapolated:  -265.972663

Fermi level: -3.02550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.30002    0.23491
  0   295     -3.20199    0.21346
  0   296     -3.16634    0.20088
  0   297     -3.05084    0.14075

  1   294     -3.40906    0.24472
  1   295     -3.29689    0.23446
  1   296     -3.25219    0.22652
  1   297     -3.13251    0.18615



Forces in eV/Ang:
  0 Cu    0.00021    0.00716    0.04227
  1 Cu    0.00551   -0.00542    0.04828
  2 Cu   -0.00880   -0.00253    0.04383
  3 Cu   -0.00253   -0.00416    0.05055
  4 Cu    0.01002   -0.01501   -0.01950
  5 Cu    0.00709    0.02722   -0.01788
  6 Cu    0.01483   -0.00429   -0.03411
  7 Cu    0.00601    0.02221   -0.00323
  8 Cu    0.00694    0.00749    0.01038
  9 Cu    0.01513    0.01310    0.00978
 10 Cu   -0.00142    0.01053    0.00002
 11 Cu   -0.01755    0.01279    0.00800
 12 Cu   -0.00601    0.01195   -0.01761
 13 Cu   -0.01582    0.03202    0.04562
 14 Cu   -0.00222   -0.05236    0.23363
 15 Cu   -0.00255    0.01363    0.03006
 16 Cu   -0.00474    0.00499    0.04545
 17 Cu    0.00176    0.01183    0.03652
 18 Cu   -0.00008    0.00254    0.04636
 19 Cu    0.00810    0.00041    0.04077
 20 Cu    0.00548   -0.00472   -0.01688
 21 Cu    0.00313    0.02544   -0.03883
 22 Cu   -0.00201    0.01391   -0.00467
 23 Cu   -0.00074   -0.02166    0.02923
 24 Cu   -0.00049    0.01104    0.00018
 25 Cu   -0.00338    0.00139    0.00078
 26 Cu   -0.00202    0.00030    0.00187
 27 Cu   -0.00135    0.01272    0.00206
 28 Cu   -0.00729    0.01898    0.00047
 29 Cu   -0.01436   -0.00457   -0.01918
 30 Cu    0.00959   -0.00059    0.04563
 31 Cu   -0.00177   -0.01111    0.02548
 32 Cu    0.00286    0.03118    0.06484
 33 Cu   -0.00769    0.00056   -0.04461
 34 Cu   -0.01063    0.00700    0.01416
 35 Cu   -0.00275   -0.00337    0.00075
 36 Cu   -0.00294    0.01261   -0.02052
 37 Cu   -0.00032    0.00624   -0.00765
 38 Cu    0.00592    0.00728    0.04494
 39 Cu   -0.00893    0.00020    0.04155
 40 Cu   -0.00025    0.00467   -0.02771
 41 Cu    0.01231   -0.01690   -0.01684
 42 Cu    0.01423    0.02439   -0.05139
 43 Cu    0.00153    0.00311    0.00008
 44 Cu   -0.00397    0.01135   -0.00115
 45 Cu   -0.00279    0.01467   -0.01151
 46 Cu    0.01116   -0.00368   -0.01860
 47 Cu    0.00098    0.01881   -0.00103
 48 H    -0.01468   -0.00071    0.00952
 49 H     0.00042   -0.00350   -0.00619
 50 H    -0.00646   -0.01082   -0.01720
 51 H     0.02508   -0.03772    0.02415
 52 H     0.04153   -0.15865   -0.38506
 53 H    -0.00205    0.00004    0.00352
 54 H    -0.00415    0.00678    0.01522
 55 H     0.01326    0.02240   -0.02039
 56 H    -0.07814    0.08672   -0.06701
 57 H     0.00449   -0.01277    0.00247
 58 H     0.00328   -0.00406   -0.00021
 59 H    -0.00079    0.00665    0.00399
 60 H    -0.00464   -0.00426    0.00859
 61 H    -0.00443   -0.00589    0.00397
 62 H     0.00378   -0.00238    0.00956
 63 H    -0.01127   -0.03415   -0.00915
 64 H    -0.00078   -0.02299    0.00407
 65 O     0.00442    0.00617   -0.01275
 66 O     0.02638    0.03290    0.06387
 67 O    -0.00461    0.00034   -0.00717
 68 O     0.02837   -0.05184    0.15446
 69 O    -0.00612    0.00925   -0.01058
 70 O     0.01196   -0.01063   -0.02886
 71 O    -0.03072    0.01846    0.00109
 72 O    -0.00357    0.02352   -0.00741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185883    1.502094   14.209856    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453504    3.714150   14.187221    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742070    1.498142   14.210350    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031235    3.714369   14.192265    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330509    4.473506   16.294146    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015120    2.272803   16.376394    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746325    4.457738   16.316775    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479146    2.272745   16.365543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741115    5.933181   14.207916    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027886    8.169182   14.191167    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308289    5.940978   14.201352    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594882    8.173756   14.191096    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603938    6.704713   16.287892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312353    8.932968   16.293248    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035367    6.705325   16.286049    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296932    1.499765   14.214027    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595010    3.715570   14.193454    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165038    4.475009   16.274820    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602599    2.242298   16.286147    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173526    5.943155   14.192902    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457061    8.169405   14.185720    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.745008    8.917824   16.275167    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453141    6.703348   16.283103    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180246    8.930716   16.274601    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299233    1.232398   20.063426    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127334    2.091373   19.075917    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836883    2.126742   20.860598    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895600    4.229166   19.758780    ( 0.0000,  0.0000,  0.0000)
  52 H      3.793089    3.601050   17.755743    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663592    3.565105   20.078527    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885350    4.705038   19.029354    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487402    1.310208   20.754369    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236621    3.367097   20.094797    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436025    5.894691   20.814214    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718829    6.617065   20.958317    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807734    8.684468   20.046874    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015363    8.772008   19.033734    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607759    7.848549   20.436500    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974189    8.479965   18.975593    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690179    5.597811   20.334675    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589290    7.170025   20.563886    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477620    2.110271   20.000988    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873100    4.158940   19.524809    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103233    8.686705   19.934978    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854909    2.204091   21.019563    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015629    6.764457   21.071173    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827283    8.704976   20.001482    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132165    4.460354   19.956359    ( 0.0000,  0.0000,  0.0000)
  72 O      5.111139    6.360176   20.827602    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:22:56  -5.76   +inf  -265.973131    2             
iter:   2  18:23:59  -5.65  -3.78  -265.972782    2             
iter:   3  18:25:02  -6.43  -3.89  -265.972340    2             
iter:   4  18:26:05  -6.88  -4.49  -265.972265    2             
iter:   5  18:27:08  -7.54  -4.78  -265.972257    2             

Converged after 5 iterations.

Dipole moment: (31.150904, 25.739602, -0.850158) |e|*Ang

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

Kinetic:       -614.604175
Potential:     +461.089989
External:        +0.000000
XC:            -123.102605
Entropy (-ST):   -0.549539
Local:          +10.919304
--------------------------
Free energy:   -266.247027
Extrapolated:  -265.972257

Fermi level: -3.02442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29885    0.23490
  0   295     -3.20094    0.21346
  0   296     -3.16543    0.20094
  0   297     -3.04979    0.14077

  1   294     -3.40785    0.24471
  1   295     -3.29579    0.23446
  1   296     -3.25112    0.22653
  1   297     -3.13146    0.18616



Forces in eV/Ang:
  0 Cu    0.00019    0.00710    0.04215
  1 Cu    0.00547   -0.00535    0.04813
  2 Cu   -0.00872   -0.00257    0.04387
  3 Cu   -0.00251   -0.00409    0.05034
  4 Cu    0.01002   -0.01487   -0.01964
  5 Cu    0.00711    0.02722   -0.01807
  6 Cu    0.01475   -0.00420   -0.03410
  7 Cu    0.00599    0.02222   -0.00335
  8 Cu    0.00708    0.00768    0.00945
  9 Cu    0.01471    0.01273    0.00895
 10 Cu   -0.00148    0.01039   -0.00077
 11 Cu   -0.01714    0.01253    0.00721
 12 Cu   -0.00542    0.01188   -0.02013
 13 Cu   -0.01435    0.03032    0.04295
 14 Cu   -0.00207   -0.04798    0.22543
 15 Cu   -0.00381    0.01201    0.02713
 16 Cu   -0.00471    0.00503    0.04535
 17 Cu    0.00177    0.01168    0.03655
 18 Cu   -0.00010    0.00257    0.04612
 19 Cu    0.00804    0.00033    0.04067
 20 Cu    0.00554   -0.00485   -0.01694
 21 Cu    0.00312    0.02546   -0.03881
 22 Cu   -0.00201    0.01402   -0.00473
 23 Cu   -0.00072   -0.02169    0.02831
 24 Cu   -0.00048    0.01065   -0.00106
 25 Cu   -0.00298    0.00154   -0.00067
 26 Cu   -0.00199    0.00040    0.00060
 27 Cu   -0.00126    0.01267   -0.00091
 28 Cu   -0.00715    0.01863   -0.00195
 29 Cu   -0.01394   -0.00437   -0.02112
 30 Cu    0.00955   -0.00063    0.04570
 31 Cu   -0.00175   -0.01098    0.02544
 32 Cu    0.00284    0.03115    0.06483
 33 Cu   -0.00765    0.00067   -0.04466
 34 Cu   -0.01067    0.00720    0.01302
 35 Cu   -0.00264   -0.00311   -0.00045
 36 Cu   -0.00352    0.01266   -0.02303
 37 Cu   -0.00026    0.00617   -0.01057
 38 Cu    0.00590    0.00732    0.04480
 39 Cu   -0.00889    0.00013    0.04148
 40 Cu   -0.00034    0.00455   -0.02782
 41 Cu    0.01230   -0.01701   -0.01684
 42 Cu    0.01424    0.02442   -0.05143
 43 Cu    0.00119    0.00317   -0.00134
 44 Cu   -0.00389    0.01102   -0.00236
 45 Cu   -0.00274    0.01425   -0.01367
 46 Cu    0.01072   -0.00354   -0.02060
 47 Cu    0.00091    0.01851   -0.00368
 48 H    -0.01524   -0.00072    0.00945
 49 H     0.00091   -0.00342   -0.00708
 50 H    -0.00780   -0.01025   -0.01873
 51 H     0.02507   -0.03951    0.02183
 52 H     0.04201   -0.15687   -0.38036
 53 H    -0.00099    0.00198    0.00265
 54 H    -0.00561    0.00868    0.00761
 55 H     0.01251    0.02169   -0.02227
 56 H    -0.07723    0.08267   -0.06688
 57 H     0.00146   -0.00682    0.00403
 58 H    -0.00048   -0.00318   -0.00036
 59 H     0.00715    0.00727    0.00244
 60 H    -0.00114   -0.00315   -0.00810
 61 H    -0.00464   -0.00510    0.00331
 62 H     0.00315   -0.00331    0.00402
 63 H    -0.00426   -0.01930   -0.00144
 64 H    -0.00991   -0.00772   -0.00073
 65 O     0.00551    0.00501   -0.01097
 66 O     0.02018    0.02580    0.04747
 67 O    -0.00444   -0.00008   -0.00269
 68 O     0.02595   -0.04542    0.14087
 69 O    -0.00451    0.00448   -0.01081
 70 O     0.00528   -0.00905   -0.01848
 71 O    -0.02764    0.01547    0.00513
 72 O    -0.00344    0.00594   -0.01288

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185860    1.502094   14.209858    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453565    3.714204   14.187266    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742062    1.498174   14.210326    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031149    3.714418   14.192293    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330412    4.473510   16.294112    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015094    2.272846   16.376424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746304    4.457427   16.317692    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.479046    2.272673   16.365453    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741104    5.933125   14.207975    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027883    8.169232   14.191190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308276    5.940979   14.201360    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594868    8.173742   14.191121    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603923    6.704719   16.287942    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312323    8.933023   16.293297    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035261    6.705258   16.285987    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296924    1.499764   14.214049    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594991    3.715551   14.193460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165065    4.475022   16.274788    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602584    2.242316   16.286166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173520    5.943164   14.192905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457037    8.169454   14.185739    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744991    8.917896   16.275185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453207    6.703277   16.283066    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180226    8.930760   16.274643    ( 0.0000,  0.0000,  0.0000)
  48 H      0.299016    1.232419   20.063518    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127495    2.091428   19.075744    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836692    2.127035   20.859892    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895562    4.228634   19.758336    ( 0.0000,  0.0000,  0.0000)
  52 H      3.793608    3.601475   17.757277    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663696    3.565091   20.078508    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885516    4.705037   19.029415    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487178    1.310578   20.753698    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236636    3.366338   20.094369    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436044    5.894557   20.814174    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718886    6.616997   20.958312    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807720    8.684577   20.046903    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015351    8.771994   19.033855    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607824    7.848675   20.436435    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974263    8.480076   18.975639    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690198    5.597776   20.334282    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589266    7.169912   20.563854    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477434    2.110302   20.000953    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873073    4.158122   19.524191    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103226    8.686776   19.934916    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854757    2.204263   21.019493    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015528    6.764447   21.071182    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827464    8.705126   20.001275    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132305    4.460373   19.956252    ( 0.0000,  0.0000,  0.0000)
  72 O      5.110851    6.360476   20.827690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:32:13  -5.29   +inf  -265.975272    3             
iter:   2  18:33:16  -4.94  -3.46  -265.974115    2             
iter:   3  18:34:20  -5.79  -3.56  -265.971839    2             
iter:   4  18:35:23  -6.72  -4.38  -265.971757    2             
iter:   5  18:36:26  -7.68  -4.80  -265.971745    2             

Converged after 5 iterations.

Dipole moment: (31.158726, 25.732560, -0.849085) |e|*Ang

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

Kinetic:       -614.628438
Potential:     +461.110351
External:        +0.000000
XC:            -123.098257
Entropy (-ST):   -0.549546
Local:          +10.919373
--------------------------
Free energy:   -266.246518
Extrapolated:  -265.971745

Fermi level: -3.02352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29791    0.23489
  0   295     -3.20004    0.21347
  0   296     -3.16465    0.20099
  0   297     -3.04890    0.14078

  1   294     -3.40675    0.24470
  1   295     -3.29490    0.23446
  1   296     -3.25023    0.22653
  1   297     -3.13058    0.18618



Forces in eV/Ang:
  0 Cu    0.00019    0.00703    0.04214
  1 Cu    0.00549   -0.00528    0.04811
  2 Cu   -0.00872   -0.00264    0.04380
  3 Cu   -0.00251   -0.00402    0.05034
  4 Cu    0.00999   -0.01466   -0.01968
  5 Cu    0.00711    0.02718   -0.01810
  6 Cu    0.01468   -0.00406   -0.03405
  7 Cu    0.00599    0.02219   -0.00344
  8 Cu    0.00701    0.00779    0.00894
  9 Cu    0.01466    0.01276    0.00932
 10 Cu   -0.00143    0.01041   -0.00085
 11 Cu   -0.01708    0.01255    0.00770
 12 Cu   -0.00540    0.01187   -0.01937
 13 Cu   -0.01397    0.02952    0.04281
 14 Cu   -0.00216   -0.04595    0.22161
 15 Cu   -0.00400    0.01155    0.02707
 16 Cu   -0.00470    0.00507    0.04540
 17 Cu    0.00178    0.01159    0.03653
 18 Cu   -0.00010    0.00262    0.04618
 19 Cu    0.00803    0.00025    0.04075
 20 Cu    0.00551   -0.00491   -0.01696
 21 Cu    0.00305    0.02546   -0.03866
 22 Cu   -0.00202    0.01401   -0.00490
 23 Cu   -0.00073   -0.02178    0.02838
 24 Cu   -0.00063    0.01005   -0.00128
 25 Cu   -0.00289    0.00161   -0.00108
 26 Cu   -0.00199    0.00038    0.00035
 27 Cu   -0.00128    0.01259   -0.00066
 28 Cu   -0.00709    0.01809   -0.00167
 29 Cu   -0.01362   -0.00434   -0.02046
 30 Cu    0.00956   -0.00068    0.04562
 31 Cu   -0.00176   -0.01088    0.02548
 32 Cu    0.00281    0.03115    0.06471
 33 Cu   -0.00759    0.00084   -0.04458
 34 Cu   -0.01066    0.00735    0.01253
 35 Cu   -0.00261   -0.00277   -0.00092
 36 Cu   -0.00342    0.01259   -0.02253
 37 Cu   -0.00037    0.00627   -0.01001
 38 Cu    0.00590    0.00737    0.04483
 39 Cu   -0.00888    0.00006    0.04155
 40 Cu   -0.00033    0.00447   -0.02785
 41 Cu    0.01230   -0.01713   -0.01668
 42 Cu    0.01429    0.02440   -0.05126
 43 Cu    0.00116    0.00318   -0.00170
 44 Cu   -0.00369    0.01040   -0.00257
 45 Cu   -0.00272    0.01388   -0.01354
 46 Cu    0.01043   -0.00354   -0.01995
 47 Cu    0.00085    0.01787   -0.00336
 48 H    -0.01549   -0.00056    0.00945
 49 H     0.00135   -0.00327   -0.00784
 50 H    -0.00881   -0.00994   -0.01868
 51 H     0.02609   -0.04021    0.02056
 52 H     0.04237   -0.15473   -0.37668
 53 H    -0.00024    0.00384    0.00227
 54 H    -0.00744    0.01052    0.00028
 55 H     0.01217    0.02064   -0.02230
 56 H    -0.07636    0.08085   -0.06589
 57 H    -0.00131   -0.00092    0.00577
 58 H    -0.00413   -0.00301   -0.00060
 59 H     0.01440    0.00767    0.00167
 60 H     0.00168   -0.00217   -0.02443
 61 H    -0.00477   -0.00484    0.00305
 62 H     0.00247   -0.00439   -0.00148
 63 H     0.00236   -0.00655    0.00644
 64 H    -0.01929    0.00639   -0.00557
 65 O     0.00627    0.00486   -0.01014
 66 O     0.01755    0.02579    0.04170
 67 O    -0.00312    0.00088    0.00454
 68 O     0.02688   -0.04315    0.13779
 69 O     0.00273   -0.00288   -0.01241
 70 O    -0.00823   -0.00951    0.00136
 71 O    -0.02586    0.01091    0.01421
 72 O    -0.00134   -0.02843   -0.01837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185831    1.502095   14.209859    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453641    3.714271   14.187325    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742051    1.498215   14.210295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.031039    3.714479   14.192330    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330292    4.473516   16.294066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015061    2.272898   16.376463    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746277    4.457039   16.318847    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478919    2.272579   16.365338    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741089    5.933053   14.208051    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027879    8.169294   14.191218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308262    5.940981   14.201368    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594851    8.173724   14.191152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603905    6.704728   16.288003    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312286    8.933093   16.293357    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.035128    6.705174   16.285906    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296913    1.499764   14.214075    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594966    3.715529   14.193467    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165097    4.475038   16.274744    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602564    2.242339   16.286188    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173510    5.943176   14.192907    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.457007    8.169515   14.185761    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744970    8.917988   16.275204    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453290    6.703188   16.283016    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180200    8.930814   16.274692    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298739    1.232446   20.063635    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127701    2.091498   19.075523    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836446    2.127406   20.859002    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895518    4.227956   19.757773    ( 0.0000,  0.0000,  0.0000)
  52 H      3.794265    3.602008   17.759201    ( 0.0000,  0.0000,  0.0000)
  53 H      0.663831    3.565081   20.078482    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885717    4.705044   19.029460    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486896    1.311042   20.752851    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236652    3.365377   20.093826    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436057    5.894412   20.814130    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718944    6.616913   20.958306    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807735    8.684715   20.046936    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015350    8.771981   19.033937    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607906    7.848835   20.436352    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974354    8.480210   18.975673    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690250    5.597786   20.333820    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589195    7.169829   20.563793    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477203    2.110340   20.000909    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873027    4.157088   19.523391    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103221    8.686868   19.934863    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854568    2.204488   21.019396    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015424    6.764408   21.071187    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827642    8.705315   20.001084    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132488    4.460381   19.956150    ( 0.0000,  0.0000,  0.0000)
  72 O      5.110494    6.360731   20.827779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:31  -5.22   +inf  -265.974944    3             
iter:   2  18:42:34  -4.90  -3.44  -265.973692    2             
iter:   3  18:43:37  -5.76  -3.53  -265.971149    2             
iter:   4  18:44:41  -6.83  -4.41  -265.971103    2             
iter:   5  18:45:44  -7.33  -4.72  -265.971080    2             
iter:   6  18:46:47  -7.58  -4.57  -265.971063    2             

Converged after 6 iterations.

Dipole moment: (31.167015, 25.723794, -0.847577) |e|*Ang

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

Kinetic:       -614.720572
Potential:     +461.190454
External:        +0.000000
XC:            -123.084968
Entropy (-ST):   -0.549598
Local:          +10.918822
--------------------------
Free energy:   -266.245862
Extrapolated:  -265.971063

Fermi level: -3.02221

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29676    0.23491
  0   295     -3.19874    0.21347
  0   296     -3.16346    0.20104
  0   297     -3.04762    0.14080

  1   294     -3.40527    0.24469
  1   295     -3.29367    0.23447
  1   296     -3.24897    0.22654
  1   297     -3.12932    0.18620



Forces in eV/Ang:
  0 Cu    0.00025    0.00692    0.04168
  1 Cu    0.00542   -0.00519    0.04791
  2 Cu   -0.00876   -0.00277    0.04315
  3 Cu   -0.00235   -0.00391    0.05013
  4 Cu    0.01000   -0.01424   -0.01975
  5 Cu    0.00730    0.02730   -0.01845
  6 Cu    0.01442   -0.00383   -0.03399
  7 Cu    0.00591    0.02228   -0.00373
  8 Cu    0.00704    0.00842    0.00948
  9 Cu    0.01512    0.01335    0.01176
 10 Cu   -0.00121    0.01100    0.00051
 11 Cu   -0.01742    0.01305    0.01022
 12 Cu   -0.00551    0.01222   -0.01683
 13 Cu   -0.01494    0.03047    0.04380
 14 Cu   -0.00228   -0.04667    0.22019
 15 Cu   -0.00296    0.01298    0.02823
 16 Cu   -0.00487    0.00518    0.04505
 17 Cu    0.00173    0.01161    0.03580
 18 Cu   -0.00006    0.00274    0.04602
 19 Cu    0.00799    0.00019    0.04032
 20 Cu    0.00508   -0.00508   -0.01724
 21 Cu    0.00276    0.02537   -0.03851
 22 Cu   -0.00210    0.01373   -0.00503
 23 Cu   -0.00067   -0.02236    0.03056
 24 Cu   -0.00122    0.00904    0.00036
 25 Cu   -0.00339    0.00106    0.00086
 26 Cu   -0.00209   -0.00008    0.00193
 27 Cu   -0.00148    0.01151    0.00184
 28 Cu   -0.00755    0.01702    0.00046
 29 Cu   -0.01339   -0.00488   -0.01795
 30 Cu    0.00953   -0.00078    0.04502
 31 Cu   -0.00185   -0.01090    0.02519
 32 Cu    0.00268    0.03137    0.06430
 33 Cu   -0.00738    0.00117   -0.04451
 34 Cu   -0.01098    0.00810    0.01347
 35 Cu   -0.00280   -0.00205    0.00074
 36 Cu   -0.00322    0.01271   -0.01990
 37 Cu   -0.00072    0.00759   -0.00763
 38 Cu    0.00603    0.00750    0.04440
 39 Cu   -0.00880   -0.00000    0.04103
 40 Cu   -0.00005    0.00432   -0.02814
 41 Cu    0.01240   -0.01745   -0.01657
 42 Cu    0.01465    0.02421   -0.05106
 43 Cu    0.00153    0.00263    0.00029
 44 Cu   -0.00302    0.00932   -0.00090
 45 Cu   -0.00264    0.01307   -0.01163
 46 Cu    0.01032   -0.00415   -0.01740
 47 Cu    0.00112    0.01651   -0.00100
 48 H    -0.01513   -0.00032    0.00925
 49 H     0.00143   -0.00324   -0.00823
 50 H    -0.00919   -0.01065   -0.01578
 51 H     0.02705   -0.03882    0.02124
 52 H     0.04230   -0.15219   -0.37592
 53 H    -0.00012    0.00553    0.00211
 54 H    -0.00981    0.01218   -0.00653
 55 H     0.01279    0.01856   -0.01920
 56 H    -0.07505    0.08139   -0.06268
 57 H    -0.00374    0.00485    0.00747
 58 H    -0.00770   -0.00292   -0.00096
 59 H     0.02043    0.00757    0.00117
 60 H     0.00383   -0.00152   -0.03942
 61 H    -0.00516   -0.00531    0.00310
 62 H     0.00161   -0.00577   -0.00674
 63 H     0.00774    0.00369    0.01425
 64 H    -0.02786    0.01901   -0.01012
 65 O     0.00605    0.00620   -0.01119
 66 O     0.01977    0.03596    0.05829
 67 O    -0.00118    0.00303    0.01156
 68 O     0.03144   -0.04745    0.14779
 69 O     0.01416   -0.00989   -0.01519
 70 O    -0.02337   -0.01228    0.02361
 71 O    -0.02585    0.00620    0.02497
 72 O     0.00269   -0.06761   -0.02159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185797    1.502097   14.209861    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453737    3.714356   14.187403    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742039    1.498267   14.210260    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030903    3.714556   14.192381    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.330144    4.473524   16.294012    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015022    2.272961   16.376510    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746243    4.456564   16.320264    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478762    2.272464   16.365195    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741072    5.932962   14.208150    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027873    8.169369   14.191253    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308244    5.940983   14.201380    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594829    8.173701   14.191192    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603881    6.704737   16.288080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312240    8.933176   16.293433    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034966    6.705069   16.285808    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296899    1.499766   14.214108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594936    3.715503   14.193477    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165137    4.475059   16.274692    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602540    2.242370   16.286217    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173499    5.943190   14.192912    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456972    8.169588   14.185791    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744943    8.918100   16.275228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453392    6.703079   16.282957    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180169    8.930877   16.274755    ( 0.0000,  0.0000,  0.0000)
  48 H      0.298397    1.232480   20.063779    ( 0.0000,  0.0000,  0.0000)
  49 H      7.127956    2.091585   19.075249    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836137    2.127862   20.857908    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895467    4.227119   19.757075    ( 0.0000,  0.0000,  0.0000)
  52 H      3.795075    3.602674   17.761578    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664001    3.565079   20.078448    ( 0.0000,  0.0000,  0.0000)
  54 H      0.885953    4.705063   19.029478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486548    1.311607   20.751809    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236675    3.364189   20.093162    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436059    5.894264   20.814085    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718996    6.616811   20.958296    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807791    8.684888   20.046972    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015363    8.771970   19.033952    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608005    7.849033   20.436247    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974462    8.480370   18.975686    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690349    5.597865   20.333293    ( 0.0000,  0.0000,  0.0000)
  64 H      4.589059    7.169802   20.563693    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476920    2.110389   20.000854    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872965    4.155828   19.522412    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103223    8.686987   19.934833    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854345    2.204770   21.019280    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015334    6.764327   21.071183    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827795    8.705543   20.000947    ( 0.0000,  0.0000,  0.0000)
  71 O      1.132721    4.460369   19.956070    ( 0.0000,  0.0000,  0.0000)
  72 O      5.110067    6.360872   20.827864    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:50:49  -5.45   +inf  -265.971604    2             
iter:   2  18:51:52  -5.48  -3.69  -265.971053    2             
iter:   3  18:52:55  -6.21  -3.80  -265.970402    2             
iter:   4  18:53:59  -6.56  -4.31  -265.970272    2             
iter:   5  18:55:02  -7.24  -4.62  -265.970258    2             
iter:   6  18:56:05  -7.80  -4.56  -265.970265    2             

Converged after 6 iterations.

Dipole moment: (31.174479, 25.713735, -0.846317) |e|*Ang

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

Kinetic:       -614.732101
Potential:     +461.196316
External:        +0.000000
XC:            -123.078306
Entropy (-ST):   -0.549599
Local:          +10.918625
--------------------------
Free energy:   -266.245065
Extrapolated:  -265.970265

Fermi level: -3.02039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29475    0.23489
  0   295     -3.19695    0.21348
  0   296     -3.16190    0.20114
  0   297     -3.04582    0.14081

  1   294     -3.40314    0.24467
  1   295     -3.29182    0.23447
  1   296     -3.24716    0.22654
  1   297     -3.12764    0.18627



Forces in eV/Ang:
  0 Cu    0.00018    0.00700    0.04373
  1 Cu    0.00549   -0.00535    0.04979
  2 Cu   -0.00877   -0.00264    0.04526
  3 Cu   -0.00248   -0.00408    0.05201
  4 Cu    0.00992   -0.01440   -0.01810
  5 Cu    0.00711    0.02712   -0.01660
  6 Cu    0.01443   -0.00413   -0.03215
  7 Cu    0.00603    0.02211   -0.00188
  8 Cu    0.00690    0.00804    0.00947
  9 Cu    0.01444    0.01241    0.01242
 10 Cu   -0.00134    0.01033    0.00094
 11 Cu   -0.01685    0.01222    0.01095
 12 Cu   -0.00464    0.01207   -0.01768
 13 Cu   -0.01271    0.02713    0.04174
 14 Cu   -0.00225   -0.04054    0.21043
 15 Cu   -0.00500    0.00988    0.02589
 16 Cu   -0.00468    0.00508    0.04702
 17 Cu    0.00180    0.01172    0.03790
 18 Cu   -0.00011    0.00269    0.04785
 19 Cu    0.00802    0.00036    0.04235
 20 Cu    0.00538   -0.00472   -0.01530
 21 Cu    0.00277    0.02544   -0.03665
 22 Cu   -0.00203    0.01393   -0.00343
 23 Cu   -0.00074   -0.02185    0.03063
 24 Cu   -0.00115    0.00880    0.00031
 25 Cu   -0.00264    0.00181    0.00021
 26 Cu   -0.00198    0.00052    0.00200
 27 Cu   -0.00135    0.01212    0.00023
 28 Cu   -0.00714    0.01645   -0.00060
 29 Cu   -0.01258   -0.00388   -0.01825
 30 Cu    0.00961   -0.00064    0.04713
 31 Cu   -0.00180   -0.01101    0.02730
 32 Cu    0.00271    0.03112    0.06620
 33 Cu   -0.00736    0.00092   -0.04266
 34 Cu   -0.01069    0.00776    0.01326
 35 Cu   -0.00257   -0.00213    0.00040
 36 Cu   -0.00398    0.01262   -0.02091
 37 Cu   -0.00065    0.00688   -0.00880
 38 Cu    0.00590    0.00743    0.04636
 39 Cu   -0.00890    0.00018    0.04309
 40 Cu   -0.00030    0.00467   -0.02621
 41 Cu    0.01231   -0.01723   -0.01466
 42 Cu    0.01454    0.02429   -0.04917
 43 Cu    0.00095    0.00329   -0.00019
 44 Cu   -0.00307    0.00914   -0.00081
 45 Cu   -0.00268    0.01269   -0.01252
 46 Cu    0.00943   -0.00324   -0.01780
 47 Cu    0.00084    0.01593   -0.00223
 48 H    -0.01569   -0.00024    0.00920
 49 H     0.00231   -0.00307   -0.00921
 50 H    -0.00990   -0.00983   -0.01726
 51 H     0.02653   -0.04092    0.01832
 52 H     0.04293   -0.14895   -0.36776
 53 H     0.00046    0.00655    0.00162
 54 H    -0.01033    0.01307   -0.01073
 55 H     0.01222    0.01846   -0.02028
 56 H    -0.07380    0.07713   -0.06245
 57 H    -0.00575    0.00863    0.00853
 58 H    -0.01010   -0.00266   -0.00106
 59 H     0.02436    0.00815    0.00040
 60 H     0.00532   -0.00108   -0.04832
 61 H    -0.00516   -0.00467    0.00261
 62 H     0.00127   -0.00608   -0.00984
 63 H     0.01142    0.01156    0.01768
 64 H    -0.03326    0.02684   -0.01309
 65 O     0.00726    0.00470   -0.00971
 66 O     0.01214    0.02563    0.03380
 67 O    -0.00163    0.00237    0.01547
 68 O     0.02809   -0.04016    0.13120
 69 O     0.01540   -0.01473   -0.01537
 70 O    -0.02898   -0.01111    0.03237
 71 O    -0.02229    0.00288    0.02791
 72 O     0.00300   -0.08328   -0.02730

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185756    1.502101   14.209864    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453853    3.714458   14.187503    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742024    1.498331   14.210220    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030737    3.714649   14.192450    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329967    4.473535   16.293947    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014978    2.273032   16.376566    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746202    4.456001   16.321972    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478568    2.272320   16.365021    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741050    5.932848   14.208276    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027865    8.169457   14.191298    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308223    5.940987   14.201394    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594803    8.173675   14.191241    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603854    6.704749   16.288171    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312184    8.933276   16.293524    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034773    6.704944   16.285691    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296880    1.499770   14.214150    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594900    3.715473   14.193489    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165183    4.475085   16.274627    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602509    2.242408   16.286250    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173485    5.943209   14.192918    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456930    8.169674   14.185828    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744911    8.918234   16.275254    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453513    6.702948   16.282886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180130    8.930953   16.274830    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297981    1.232522   20.063953    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128268    2.091690   19.074913    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835757    2.128413   20.856588    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895410    4.226099   19.756224    ( 0.0000,  0.0000,  0.0000)
  52 H      3.796059    3.603479   17.764433    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664211    3.565088   20.078404    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886227    4.705097   19.029457    ( 0.0000,  0.0000,  0.0000)
  55 H      4.486128    1.312285   20.750552    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236697    3.362753   20.092355    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436045    5.894118   20.814041    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719037    6.616688   20.958283    ( 0.0000,  0.0000,  0.0000)
  59 H      2.807902    8.685099   20.047010    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015395    8.771960   19.033874    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608124    7.849274   20.436120    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974588    8.480555   18.975670    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690506    5.598033   20.332700    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588840    7.169850   20.563543    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476582    2.110449   20.000789    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872870    4.154303   19.521195    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103230    8.687136   19.934835    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854081    2.205121   21.019127    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015265    6.764188   21.071169    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827907    8.705814   20.000887    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133012    4.460329   19.956021    ( 0.0000,  0.0000,  0.0000)
  72 O      5.109563    6.360854   20.827931    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:57:46  -5.55   +inf  -265.969603    3             
iter:   2  18:58:49  -6.24  -4.02  -265.969541    3             
iter:   3  18:59:52  -7.16  -4.08  -265.969409    2             
iter:   4  19:00:55  -6.75  -4.42  -265.969353    3             
iter:   5  19:01:58  -7.09  -4.57  -265.969311    2             
iter:   6  19:03:02  -7.86  -4.65  -265.969313    2             

Converged after 6 iterations.

Dipole moment: (31.181000, 25.701982, -0.843292) |e|*Ang

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

Kinetic:       -614.880717
Potential:     +461.321687
External:        +0.000000
XC:            -123.053832
Entropy (-ST):   -0.549667
Local:          +10.918381
--------------------------
Free energy:   -266.244147
Extrapolated:  -265.969313

Fermi level: -3.01871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29326    0.23491
  0   295     -3.19530    0.21349
  0   296     -3.16043    0.20123
  0   297     -3.04417    0.14083

  1   294     -3.40115    0.24466
  1   295     -3.29024    0.23448
  1   296     -3.24554    0.22655
  1   297     -3.12593    0.18625



Forces in eV/Ang:
  0 Cu    0.00020    0.00695    0.04110
  1 Cu    0.00542   -0.00510    0.04725
  2 Cu   -0.00870   -0.00268    0.04272
  3 Cu   -0.00234   -0.00383    0.04947
  4 Cu    0.00989   -0.01411   -0.01980
  5 Cu    0.00714    0.02734   -0.01849
  6 Cu    0.01435   -0.00394   -0.03352
  7 Cu    0.00606    0.02233   -0.00369
  8 Cu    0.00657    0.00858    0.00884
  9 Cu    0.01449    0.01248    0.01344
 10 Cu   -0.00108    0.01085    0.00103
 11 Cu   -0.01679    0.01212    0.01203
 12 Cu   -0.00433    0.01160   -0.01608
 13 Cu   -0.01353    0.02709    0.04195
 14 Cu   -0.00262   -0.04135    0.20564
 15 Cu   -0.00408    0.01070    0.02643
 16 Cu   -0.00475    0.00505    0.04444
 17 Cu    0.00178    0.01147    0.03534
 18 Cu   -0.00008    0.00261    0.04525
 19 Cu    0.00797    0.00015    0.03976
 20 Cu    0.00517   -0.00487   -0.01707
 21 Cu    0.00273    0.02533   -0.03816
 22 Cu   -0.00208    0.01365   -0.00519
 23 Cu   -0.00076   -0.02251    0.03124
 24 Cu   -0.00129    0.00824    0.00023
 25 Cu   -0.00275    0.00143    0.00023
 26 Cu   -0.00207    0.00076    0.00206
 27 Cu   -0.00142    0.01193    0.00163
 28 Cu   -0.00714    0.01583    0.00091
 29 Cu   -0.01191   -0.00342   -0.01655
 30 Cu    0.00953   -0.00066    0.04459
 31 Cu   -0.00185   -0.01077    0.02473
 32 Cu    0.00261    0.03143    0.06448
 33 Cu   -0.00733    0.00120   -0.04403
 34 Cu   -0.01070    0.00844    0.01298
 35 Cu   -0.00271   -0.00187    0.00034
 36 Cu   -0.00390    0.01193   -0.01905
 37 Cu   -0.00097    0.00732   -0.00729
 38 Cu    0.00594    0.00741    0.04374
 39 Cu   -0.00882   -0.00002    0.04048
 40 Cu   -0.00020    0.00454   -0.02802
 41 Cu    0.01234   -0.01741   -0.01599
 42 Cu    0.01459    0.02411   -0.05068
 43 Cu    0.00105    0.00283   -0.00015
 44 Cu   -0.00282    0.00845   -0.00094
 45 Cu   -0.00249    0.01227   -0.01092
 46 Cu    0.00875   -0.00309   -0.01599
 47 Cu    0.00055    0.01496   -0.00058
 48 H    -0.01540   -0.00021    0.00903
 49 H     0.00285   -0.00304   -0.00968
 50 H    -0.00940   -0.01042   -0.01463
 51 H     0.02636   -0.04004    0.01847
 52 H     0.04300   -0.14521   -0.36415
 53 H    -0.00009    0.00692    0.00171
 54 H    -0.01105    0.01329   -0.01201
 55 H     0.01301    0.01708   -0.01669
 56 H    -0.07235    0.07741   -0.05946
 57 H    -0.00645    0.01036    0.00909
 58 H    -0.01154   -0.00277   -0.00113
 59 H     0.02467    0.00793    0.00033
 60 H     0.00513   -0.00150   -0.05061
 61 H    -0.00530   -0.00498    0.00264
 62 H     0.00094   -0.00635   -0.01103
 63 H     0.01134    0.01203    0.01861
 64 H    -0.03502    0.02854   -0.01404
 65 O     0.00693    0.00566   -0.01069
 66 O     0.01423    0.03385    0.04955
 67 O    -0.00100    0.00345    0.01752
 68 O     0.03088   -0.04494    0.13917
 69 O     0.02043   -0.01668   -0.01665
 70 O    -0.03214   -0.01301    0.03829
 71 O    -0.02261    0.00162    0.03147
 72 O     0.00532   -0.09420   -0.02668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185706    1.502109   14.209867    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453995    3.714582   14.187632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742006    1.498410   14.210175    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030537    3.714761   14.192543    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329756    4.473549   16.293871    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014927    2.273113   16.376633    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746151    4.455332   16.324011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478333    2.272143   16.364811    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.741024    5.932708   14.208436    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027853    8.169560   14.191353    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308199    5.940992   14.201412    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594771    8.173643   14.191303    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603820    6.704765   16.288283    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312117    8.933392   16.293637    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034543    6.704795   16.285553    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296857    1.499777   14.214201    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594856    3.715438   14.193505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165236    4.475116   16.274552    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602472    2.242456   16.286293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173468    5.943231   14.192926    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456881    8.169774   14.185874    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744872    8.918394   16.275287    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453655    6.702792   16.282804    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180083    8.931038   16.274924    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297478    1.232573   20.064163    ( 0.0000,  0.0000,  0.0000)
  49 H      7.128649    2.091817   19.074502    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835296    2.129075   20.855007    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895345    4.224864   19.755191    ( 0.0000,  0.0000,  0.0000)
  52 H      3.797244    3.604462   17.767874    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664468    3.565109   20.078350    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886543    4.705150   19.029388    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485625    1.313094   20.749049    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236725    3.361023   20.091387    ( 0.0000,  0.0000,  0.0000)
  57 H      0.436012    5.893980   20.814000    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719062    6.616542   20.958266    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808078    8.685356   20.047050    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015449    8.771952   19.033681    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608264    7.849564   20.435964    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974735    8.480771   18.975616    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690731    5.598307   20.332032    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588517    7.169990   20.563333    ( 0.0000,  0.0000,  0.0000)
  65 O      7.476180    2.110524   20.000708    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872743    4.152483   19.519730    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103245    8.687322   19.934879    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853774    2.205547   21.018944    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015228    6.763979   21.071139    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827964    8.706133   20.000930    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133373    4.460254   19.956016    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108973    6.360627   20.827980    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:04:42  -5.25   +inf  -265.969992    2             
iter:   2  19:05:46  -5.33  -3.63  -265.969309    2             
iter:   3  19:06:49  -6.07  -3.70  -265.968402    2             
iter:   4  19:07:52  -6.33  -4.24  -265.968230    2             
iter:   5  19:08:55  -7.22  -4.46  -265.968233    2             
iter:   6  19:09:59  -7.45  -4.46  -265.968246    2             

Converged after 6 iterations.

Dipole moment: (31.185566, 25.688164, -0.841483) |e|*Ang

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

Kinetic:       -614.904412
Potential:     +461.332889
External:        +0.000000
XC:            -123.039410
Entropy (-ST):   -0.549677
Local:          +10.917526
--------------------------
Free energy:   -266.243084
Extrapolated:  -265.968246

Fermi level: -3.01603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.29028    0.23487
  0   295     -3.19267    0.21351
  0   296     -3.15813    0.20138
  0   297     -3.04151    0.14084

  1   294     -3.39797    0.24463
  1   295     -3.28752    0.23448
  1   296     -3.24288    0.22656
  1   297     -3.12344    0.18635



Forces in eV/Ang:
  0 Cu    0.00015    0.00690    0.04444
  1 Cu    0.00544   -0.00546    0.05045
  2 Cu   -0.00871   -0.00270    0.04595
  3 Cu   -0.00240   -0.00418    0.05267
  4 Cu    0.00979   -0.01408   -0.01737
  5 Cu    0.00713    0.02685   -0.01609
  6 Cu    0.01412   -0.00412   -0.03099
  7 Cu    0.00601    0.02184   -0.00128
  8 Cu    0.00671    0.00811    0.00832
  9 Cu    0.01388    0.01193    0.01417
 10 Cu   -0.00124    0.00989    0.00122
 11 Cu   -0.01625    0.01175    0.01296
 12 Cu   -0.00366    0.01206   -0.01651
 13 Cu   -0.01089    0.02327    0.03957
 14 Cu   -0.00245   -0.03254    0.19304
 15 Cu   -0.00631    0.00723    0.02364
 16 Cu   -0.00465    0.00511    0.04779
 17 Cu    0.00183    0.01178    0.03863
 18 Cu   -0.00013    0.00276    0.04852
 19 Cu    0.00794    0.00049    0.04321
 20 Cu    0.00529   -0.00460   -0.01453
 21 Cu    0.00252    0.02566   -0.03522
 22 Cu   -0.00203    0.01412   -0.00294
 23 Cu   -0.00081   -0.02164    0.03124
 24 Cu   -0.00166    0.00708    0.00001
 25 Cu   -0.00213    0.00238   -0.00055
 26 Cu   -0.00193    0.00082    0.00183
 27 Cu   -0.00133    0.01204   -0.00010
 28 Cu   -0.00705    0.01439   -0.00038
 29 Cu   -0.01115   -0.00282   -0.01647
 30 Cu    0.00959   -0.00065    0.04783
 31 Cu   -0.00182   -0.01107    0.02818
 32 Cu    0.00263    0.03091    0.06669
 33 Cu   -0.00709    0.00109   -0.04147
 34 Cu   -0.01066    0.00805    0.01224
 35 Cu   -0.00247   -0.00119   -0.00027
 36 Cu   -0.00457    0.01245   -0.01987
 37 Cu   -0.00099    0.00700   -0.00843
 38 Cu    0.00589    0.00750    0.04705
 39 Cu   -0.00884    0.00033    0.04394
 40 Cu   -0.00030    0.00482   -0.02549
 41 Cu    0.01225   -0.01731   -0.01315
 42 Cu    0.01470    0.02441   -0.04767
 43 Cu    0.00060    0.00365   -0.00076
 44 Cu   -0.00241    0.00742   -0.00099
 45 Cu   -0.00254    0.01103   -0.01206
 46 Cu    0.00799   -0.00249   -0.01607
 47 Cu    0.00062    0.01347   -0.00198
 48 H    -0.01595   -0.00018    0.00911
 49 H     0.00424   -0.00270   -0.01057
 50 H    -0.00908   -0.00922   -0.01646
 51 H     0.02456   -0.04270    0.01473
 52 H     0.04382   -0.14026   -0.35221
 53 H    -0.00035    0.00614    0.00181
 54 H    -0.00951    0.01225   -0.00918
 55 H     0.01256    0.01803   -0.01710
 56 H    -0.07098    0.07308   -0.05975
 57 H    -0.00605    0.00884    0.00875
 58 H    -0.01072   -0.00334   -0.00099
 59 H     0.02111    0.00837    0.00078
 60 H     0.00318   -0.00234   -0.04348
 61 H    -0.00489   -0.00449    0.00242
 62 H     0.00131   -0.00540   -0.00883
 63 H     0.00851    0.00676    0.01344
 64 H    -0.03193    0.02138   -0.01265
 65 O     0.00813    0.00373   -0.00914
 66 O     0.00529    0.01848    0.01569
 67 O    -0.00282    0.00181    0.01799
 68 O     0.02556   -0.03645    0.11800
 69 O     0.01692   -0.01826   -0.01563
 70 O    -0.02971   -0.01154    0.03542
 71 O    -0.01887    0.00009    0.02876
 72 O     0.00447   -0.09017   -0.03055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185649    1.502121   14.209870    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454166    3.714731   14.187799    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741985    1.498505   14.210125    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.030295    3.714897   14.192668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329508    4.473568   16.293778    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014874    2.273198   16.376713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746089    4.454557   16.326438    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478044    2.271922   16.364557    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740993    5.932534   14.208641    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027837    8.169679   14.191420    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308173    5.941001   14.201430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594733    8.173608   14.191378    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603780    6.704787   16.288414    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312035    8.933527   16.293770    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034271    6.704620   16.285389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296827    1.499790   14.214262    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594804    3.715400   14.193522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165296    4.475156   16.274459    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602425    2.242517   16.286342    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173445    5.943260   14.192935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456824    8.169890   14.185930    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744826    8.918583   16.275322    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453822    6.702608   16.282707    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.180026    8.931136   16.275033    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296871    1.232636   20.064417    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129113    2.091969   19.074002    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834738    2.129865   20.853118    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895269    4.223366   19.753941    ( 0.0000,  0.0000,  0.0000)
  52 H      3.798670    3.605639   17.771952    ( 0.0000,  0.0000,  0.0000)
  53 H      0.664778    3.565145   20.078282    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886909    4.705225   19.029269    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485027    1.314060   20.747259    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236746    3.358959   20.090218    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435955    5.893847   20.813963    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719069    6.616364   20.958245    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808324    8.685666   20.047095    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015523    8.771941   19.033367    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608431    7.849912   20.435777    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974908    8.481024   18.975524    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691031    5.598690   20.331264    ( 0.0000,  0.0000,  0.0000)
  64 H      4.588079    7.170221   20.563054    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475707    2.110612   20.000612    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872555    4.150287   19.517895    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103264    8.687546   19.934977    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853409    2.206073   21.018697    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015223    6.763680   21.071090    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827961    8.706506   20.001090    ( 0.0000,  0.0000,  0.0000)
  71 O      1.133820    4.460135   19.956059    ( 0.0000,  0.0000,  0.0000)
  72 O      5.108283    6.360152   20.827992    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:11:40  -5.16   +inf  -265.967718    3             
iter:   2  19:12:43  -5.71  -3.74  -265.967478    3             
iter:   3  19:13:46  -6.55  -3.86  -265.967066    2             
iter:   4  19:14:50  -6.54  -4.26  -265.967026    3             
iter:   5  19:15:53  -6.71  -4.36  -265.966953    2             
iter:   6  19:16:56  -7.56  -4.53  -265.966955    2             

Converged after 6 iterations.

Dipole moment: (31.188310, 25.672939, -0.836670) |e|*Ang

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

Kinetic:       -615.055610
Potential:     +461.452573
External:        +0.000000
XC:            -123.006627
Entropy (-ST):   -0.549792
Local:          +10.917605
--------------------------
Free energy:   -266.241851
Extrapolated:  -265.966955

Fermi level: -3.01343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.28796    0.23491
  0   295     -3.19015    0.21353
  0   296     -3.15585    0.20150
  0   297     -3.03900    0.14089

  1   294     -3.39494    0.24461
  1   295     -3.28507    0.23450
  1   296     -3.24036    0.22657
  1   297     -3.12078    0.18631



Forces in eV/Ang:
  0 Cu    0.00019    0.00701    0.03997
  1 Cu    0.00545   -0.00496    0.04621
  2 Cu   -0.00866   -0.00252    0.04171
  3 Cu   -0.00232   -0.00369    0.04842
  4 Cu    0.00978   -0.01361   -0.02009
  5 Cu    0.00708    0.02757   -0.01911
  6 Cu    0.01408   -0.00392   -0.03326
  7 Cu    0.00618    0.02256   -0.00420
  8 Cu    0.00619    0.00919    0.00751
  9 Cu    0.01373    0.01152    0.01530
 10 Cu   -0.00088    0.01089    0.00141
 11 Cu   -0.01594    0.01114    0.01413
 12 Cu   -0.00306    0.01103   -0.01592
 13 Cu   -0.01179    0.02284    0.03832
 14 Cu   -0.00295   -0.03301    0.18267
 15 Cu   -0.00521    0.00801    0.02284
 16 Cu   -0.00466    0.00481    0.04343
 17 Cu    0.00179    0.01125    0.03424
 18 Cu   -0.00008    0.00241    0.04411
 19 Cu    0.00789    0.00007    0.03874
 20 Cu    0.00502   -0.00471   -0.01745
 21 Cu    0.00246    0.02507   -0.03779
 22 Cu   -0.00211    0.01330   -0.00586
 23 Cu   -0.00081   -0.02268    0.03167
 24 Cu   -0.00168    0.00666   -0.00020
 25 Cu   -0.00221    0.00158   -0.00061
 26 Cu   -0.00210    0.00157    0.00181
 27 Cu   -0.00140    0.01183    0.00062
 28 Cu   -0.00697    0.01381    0.00068
 29 Cu   -0.01001   -0.00192   -0.01535
 30 Cu    0.00951   -0.00044    0.04358
 31 Cu   -0.00190   -0.01057    0.02389
 32 Cu    0.00244    0.03182    0.06397
 33 Cu   -0.00716    0.00144   -0.04379
 34 Cu   -0.01059    0.00925    0.01182
 35 Cu   -0.00265   -0.00121   -0.00047
 36 Cu   -0.00463    0.01119   -0.01871
 37 Cu   -0.00135    0.00743   -0.00804
 38 Cu    0.00584    0.00722    0.04263
 39 Cu   -0.00874   -0.00006    0.03947
 40 Cu   -0.00021    0.00471   -0.02848
 41 Cu    0.01233   -0.01761   -0.01548
 42 Cu    0.01480    0.02372   -0.05031
 43 Cu    0.00066    0.00273   -0.00083
 44 Cu   -0.00215    0.00681   -0.00128
 45 Cu   -0.00216    0.01072   -0.01056
 46 Cu    0.00682   -0.00210   -0.01477
 47 Cu    0.00009    0.01247   -0.00077
 48 H    -0.01552   -0.00059    0.00893
 49 H     0.00541   -0.00266   -0.01081
 50 H    -0.00729   -0.00973   -0.01391
 51 H     0.02164   -0.04208    0.01440
 52 H     0.04395   -0.13492   -0.34542
 53 H    -0.00205    0.00433    0.00230
 54 H    -0.00779    0.01021   -0.00187
 55 H     0.01358    0.01730   -0.01255
 56 H    -0.06909    0.07302   -0.05689
 57 H    -0.00370    0.00363    0.00729
 58 H    -0.00830   -0.00388   -0.00072
 59 H     0.01255    0.00786    0.00152
 60 H    -0.00066   -0.00437   -0.02625
 61 H    -0.00475   -0.00493    0.00255
 62 H     0.00178   -0.00408   -0.00358
 63 H     0.00008   -0.00821    0.00360
 64 H    -0.02286    0.00557   -0.00796
 65 O     0.00720    0.00442   -0.01069
 66 O     0.00791    0.02446    0.03316
 67 O    -0.00406    0.00132    0.01209
 68 O     0.02628   -0.04164    0.12351
 69 O     0.01225   -0.01218   -0.01476
 70 O    -0.01622   -0.01260    0.01766
 71 O    -0.01973    0.00371    0.02135
 72 O     0.00375   -0.06007   -0.02456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185579    1.502142   14.209871    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454377    3.714912   14.188022    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741960    1.498627   14.210068    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029999    3.715061   14.192842    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.329212    4.473593   16.293666    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014814    2.273287   16.376804    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.746011    4.453637   16.329352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477687    2.271645   16.364240    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740955    5.932310   14.208908    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027814    8.169817   14.191500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308143    5.941012   14.201450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594685    8.173568   14.191471    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603731    6.704816   16.288574    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311935    8.933684   16.293937    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033948    6.704412   16.285193    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296787    1.499814   14.214336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594740    3.715357   14.193542    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165365    4.475205   16.274346    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602366    2.242595   16.286400    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173417    5.943296   14.192945    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456758    8.170024   14.185998    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744770    8.918809   16.275365    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454018    6.702388   16.282594    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179955    8.931246   16.275169    ( 0.0000,  0.0000,  0.0000)
  48 H      0.296125    1.232714   20.064728    ( 0.0000,  0.0000,  0.0000)
  49 H      7.129692    2.092155   19.073378    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834059    2.130826   20.850828    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895167    4.221519   19.752398    ( 0.0000,  0.0000,  0.0000)
  52 H      3.800416    3.607101   17.776921    ( 0.0000,  0.0000,  0.0000)
  53 H      0.665154    3.565193   20.078200    ( 0.0000,  0.0000,  0.0000)
  54 H      0.887347    4.705322   19.029110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484307    1.315234   20.745104    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236765    3.356448   20.088786    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435877    5.893704   20.813926    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719060    6.616143   20.958218    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808632    8.686048   20.047149    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015610    8.771921   19.032953    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608633    7.850336   20.435546    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975117    8.481329   18.975400    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691398    5.599165   20.330327    ( 0.0000,  0.0000,  0.0000)
  64 H      4.587518    7.170515   20.562702    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475138    2.110720   20.000490    ( 0.0000,  0.0000,  0.0000)
  66 O      3.872295    4.147609   19.515626    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103284    8.687820   19.935124    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852969    2.206715   21.018382    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015245    6.763283   21.071020    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827925    8.706950   20.001340    ( 0.0000,  0.0000,  0.0000)
  71 O      1.134383    4.459970   19.956138    ( 0.0000,  0.0000,  0.0000)
  72 O      5.107456    6.359457   20.827976    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:19:38  -4.85   +inf  -265.970346    2             
iter:   2  19:20:41  -4.83  -3.39  -265.968638    2             
iter:   3  19:21:44  -5.60  -3.45  -265.965682    2             
iter:   4  19:22:47  -5.96  -4.07  -265.965390    2             
iter:   5  19:23:51  -6.94  -4.29  -265.965392    2             
iter:   6  19:24:54  -7.06  -4.29  -265.965402    2             
iter:   7  19:25:57  -7.00  -4.52  -265.965411    2             
iter:   8  19:27:00  -8.20  -4.65  -265.965401    2             

Converged after 8 iterations.

Dipole moment: (31.190167, 25.653900, -0.834576) |e|*Ang

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

Kinetic:       -615.335549
Potential:     +461.684384
External:        +0.000000
XC:            -122.959115
Entropy (-ST):   -0.549796
Local:          +10.919777
--------------------------
Free energy:   -266.240299
Extrapolated:  -265.965401

Fermi level: -3.01003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.28433    0.23488
  0   295     -3.18679    0.21354
  0   296     -3.15290    0.20167
  0   297     -3.03555    0.14086

  1   294     -3.39074    0.24457
  1   295     -3.28171    0.23450
  1   296     -3.23701    0.22659
  1   297     -3.11764    0.18644



Forces in eV/Ang:
  0 Cu    0.00009    0.00685    0.04428
  1 Cu    0.00533   -0.00544    0.05040
  2 Cu   -0.00870   -0.00286    0.04580
  3 Cu   -0.00223   -0.00417    0.05269
  4 Cu    0.00951   -0.01372   -0.01707
  5 Cu    0.00702    0.02659   -0.01604
  6 Cu    0.01380   -0.00407   -0.02987
  7 Cu    0.00610    0.02158   -0.00115
  8 Cu    0.00559    0.00812    0.00645
  9 Cu    0.01397    0.01216    0.01771
 10 Cu   -0.00085    0.00992    0.00163
 11 Cu   -0.01627    0.01164    0.01677
 12 Cu   -0.00398    0.01128   -0.00896
 13 Cu   -0.01316    0.02287    0.04343
 14 Cu   -0.00316   -0.03409    0.18550
 15 Cu   -0.00400    0.00895    0.02771
 16 Cu   -0.00465    0.00517    0.04769
 17 Cu    0.00188    0.01181    0.03848
 18 Cu   -0.00015    0.00276    0.04839
 19 Cu    0.00792    0.00050    0.04328
 20 Cu    0.00507   -0.00432   -0.01424
 21 Cu    0.00232    0.02595   -0.03416
 22 Cu   -0.00205    0.01405   -0.00320
 23 Cu   -0.00096   -0.02199    0.03293
 24 Cu   -0.00234    0.00525    0.00020
 25 Cu   -0.00254    0.00245   -0.00021
 26 Cu   -0.00195    0.00150    0.00236
 27 Cu   -0.00160    0.01140    0.00521
 28 Cu   -0.00730    0.01226    0.00558
 29 Cu   -0.01016   -0.00213   -0.00881
 30 Cu    0.00964   -0.00074    0.04766
 31 Cu   -0.00187   -0.01106    0.02816
 32 Cu    0.00249    0.03075    0.06677
 33 Cu   -0.00673    0.00142   -0.04034
 34 Cu   -0.01030    0.00860    0.01153
 35 Cu   -0.00269   -0.00031   -0.00032
 36 Cu   -0.00339    0.01104   -0.01108
 37 Cu   -0.00194    0.00803   -0.00159
 38 Cu    0.00591    0.00762    0.04689
 39 Cu   -0.00888    0.00039    0.04395
 40 Cu   -0.00018    0.00520   -0.02524
 41 Cu    0.01216   -0.01741   -0.01184
 42 Cu    0.01479    0.02447   -0.04656
 43 Cu    0.00095    0.00360   -0.00035
 44 Cu   -0.00170    0.00534   -0.00073
 45 Cu   -0.00209    0.00945   -0.00418
 46 Cu    0.00690   -0.00249   -0.00838
 47 Cu    0.00002    0.01027    0.00422
 48 H    -0.01390   -0.00113    0.00859
 49 H     0.00594   -0.00272   -0.00951
 50 H    -0.00437   -0.01145   -0.00761
 51 H     0.02107   -0.03892    0.01556
 52 H     0.04348   -0.12814   -0.33756
 53 H    -0.00473    0.00164    0.00302
 54 H    -0.00543    0.00708    0.00964
 55 H     0.01554    0.01497   -0.00386
 56 H    -0.06771    0.07882   -0.05354
 57 H     0.00030   -0.00511    0.00480
 58 H    -0.00430   -0.00436   -0.00024
 59 H     0.00016    0.00662    0.00234
 60 H    -0.00581   -0.00709   -0.00043
 61 H    -0.00453   -0.00572    0.00286
 62 H     0.00245   -0.00236    0.00523
 63 H    -0.01346   -0.03120   -0.01009
 64 H    -0.00827   -0.01793   -0.00024
 65 O     0.00416    0.00811   -0.01548
 66 O     0.02082    0.03397    0.05145
 67 O    -0.00386    0.00219   -0.00088
 68 O     0.02977   -0.05521    0.14316
 69 O     0.00363    0.00246   -0.01263
 70 O     0.00851   -0.01314   -0.01824
 71 O    -0.02469    0.01230    0.00636
 72 O     0.00308    0.00069   -0.00961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185489    1.502170   14.209863    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454641    3.715138   14.188326    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741930    1.498777   14.210004    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029630    3.715266   14.193090    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328849    4.473623   16.293561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014742    2.273377   16.376929    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745911    4.452524   16.332900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.477246    2.271298   16.363863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740907    5.932027   14.209261    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027779    8.169974   14.191602    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308107    5.941030   14.201473    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594626    8.173524   14.191590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603671    6.704852   16.288791    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311810    8.933862   16.294169    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033558    6.704161   16.284989    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296738    1.499849   14.214423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594662    3.715313   14.193564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165452    4.475262   16.274244    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602288    2.242698   16.286501    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173383    5.943343   14.192957    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456683    8.170174   14.186084    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744702    8.919077   16.275450    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454252    6.702119   16.282492    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179864    8.931360   16.275363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.295207    1.232809   20.065111    ( 0.0000,  0.0000,  0.0000)
  49 H      7.130425    2.092386   19.072598    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833236    2.132004   20.848047    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895024    4.219233   19.750469    ( 0.0000,  0.0000,  0.0000)
  52 H      3.802567    3.608992   17.783141    ( 0.0000,  0.0000,  0.0000)
  53 H      0.665608    3.565245   20.078102    ( 0.0000,  0.0000,  0.0000)
  54 H      0.887892    4.705432   19.028952    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483435    1.316668   20.742515    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236792    3.353376   20.087023    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435788    5.893506   20.813878    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719048    6.615863   20.958186    ( 0.0000,  0.0000,  0.0000)
  59 H      2.808962    8.686514   20.047217    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015690    8.771874   19.032531    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608882    7.850858   20.435260    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975376    8.481713   18.975274    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691793    5.599653   20.329103    ( 0.0000,  0.0000,  0.0000)
  64 H      4.586867    7.170781   20.562289    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474431    2.110872   20.000316    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871999    4.144340   19.512868    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103306    8.688164   19.935274    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852443    2.207452   21.018057    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015260    6.762826   21.070933    ( 0.0000,  0.0000,  0.0000)
  70 O      3.827966    8.707483   20.001540    ( 0.0000,  0.0000,  0.0000)
  71 O      1.135076    4.459785   19.956191    ( 0.0000,  0.0000,  0.0000)
  72 O      5.106447    6.358763   20.827994    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:28:56  -4.82   +inf  -265.966057    3             
iter:   2  19:29:59  -5.07  -3.44  -265.965341    3             
iter:   3  19:31:02  -5.94  -3.59  -265.963546    2             
iter:   4  19:32:05  -6.33  -4.03  -265.963500    3             
iter:   5  19:33:09  -6.34  -4.13  -265.963398    2             
iter:   6  19:34:12  -7.12  -4.37  -265.963377    2             
iter:   7  19:35:15  -6.89  -4.44  -265.963378    2             
iter:   8  19:36:18  -8.07  -4.78  -265.963372    2             

Converged after 8 iterations.

Dipole moment: (31.192547, 25.633934, -0.828496) |e|*Ang

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

Kinetic:       -615.260213
Potential:     +461.592960
External:        +0.000000
XC:            -122.942113
Entropy (-ST):   -0.549928
Local:          +10.920957
--------------------------
Free energy:   -266.238336
Extrapolated:  -265.963372

Fermi level: -3.00515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.27933    0.23486
  0   295     -3.18206    0.21359
  0   296     -3.14866    0.20193
  0   297     -3.03083    0.14096

  1   294     -3.38503    0.24452
  1   295     -3.27689    0.23451
  1   296     -3.23219    0.22660
  1   297     -3.11289    0.18650



Forces in eV/Ang:
  0 Cu    0.00013    0.00652    0.04365
  1 Cu    0.00546   -0.00502    0.04992
  2 Cu   -0.00870   -0.00308    0.04524
  3 Cu   -0.00226   -0.00379    0.05216
  4 Cu    0.00953   -0.01321   -0.01754
  5 Cu    0.00685    0.02696   -0.01668
  6 Cu    0.01375   -0.00390   -0.02958
  7 Cu    0.00645    0.02198   -0.00164
  8 Cu    0.00461    0.00883    0.00448
  9 Cu    0.01325    0.01069    0.01812
 10 Cu   -0.00049    0.01047    0.00113
 11 Cu   -0.01530    0.01012    0.01738
 12 Cu   -0.00406    0.00911   -0.01056
 13 Cu   -0.01304    0.02135    0.03948
 14 Cu   -0.00316   -0.03251    0.17020
 15 Cu   -0.00352    0.00855    0.02394
 16 Cu   -0.00457    0.00528    0.04714
 17 Cu    0.00184    0.01139    0.03771
 18 Cu   -0.00008    0.00291    0.04753
 19 Cu    0.00793    0.00015    0.04255
 20 Cu    0.00501   -0.00421   -0.01523
 21 Cu    0.00235    0.02547   -0.03446
 22 Cu   -0.00217    0.01343   -0.00436
 23 Cu   -0.00085   -0.02243    0.03146
 24 Cu   -0.00211    0.00504   -0.00161
 25 Cu   -0.00215    0.00206   -0.00231
 26 Cu   -0.00219    0.00311    0.00079
 27 Cu   -0.00184    0.01132    0.00154
 28 Cu   -0.00672    0.01241    0.00219
 29 Cu   -0.00864   -0.00173   -0.01055
 30 Cu    0.00961   -0.00090    0.04716
 31 Cu   -0.00197   -0.01053    0.02803
 32 Cu    0.00222    0.03131    0.06631
 33 Cu   -0.00687    0.00178   -0.04015
 34 Cu   -0.00978    0.00943    0.00972
 35 Cu   -0.00287   -0.00071   -0.00217
 36 Cu   -0.00312    0.00864   -0.01274
 37 Cu   -0.00246    0.00790   -0.00468
 38 Cu    0.00575    0.00774    0.04628
 39 Cu   -0.00883    0.00007    0.04321
 40 Cu   -0.00038    0.00532   -0.02632
 41 Cu    0.01227   -0.01765   -0.01222
 42 Cu    0.01482    0.02387   -0.04692
 43 Cu    0.00046    0.00303   -0.00252
 44 Cu   -0.00156    0.00507   -0.00256
 45 Cu   -0.00174    0.01010   -0.00699
 46 Cu    0.00554   -0.00233   -0.01018
 47 Cu   -0.00095    0.01009    0.00077
 48 H    -0.01366   -0.00118    0.00845
 49 H     0.00755   -0.00240   -0.01019
 50 H    -0.00203   -0.01143   -0.00552
 51 H     0.01744   -0.03917    0.01320
 52 H     0.04383   -0.11959   -0.32366
 53 H    -0.00677   -0.00103    0.00368
 54 H    -0.00250    0.00416    0.01978
 55 H     0.01599    0.01345    0.00086
 56 H    -0.06501    0.07768   -0.05118
 57 H     0.00406   -0.01389    0.00248
 58 H     0.00083   -0.00530    0.00045
 59 H    -0.01010    0.00624    0.00350
 60 H    -0.01041   -0.00940    0.02125
 61 H    -0.00395   -0.00598    0.00314
 62 H     0.00328   -0.00014    0.01308
 63 H    -0.02343   -0.04925   -0.02282
 64 H     0.00415   -0.03979    0.00639
 65 O     0.00393    0.00822   -0.01554
 66 O     0.02192    0.03116    0.04762
 67 O    -0.00508    0.00111   -0.00816
 68 O     0.02716   -0.05484    0.13832
 69 O    -0.00769    0.01175   -0.00979
 70 O     0.02437   -0.01241   -0.04162
 71 O    -0.02447    0.01656   -0.00480
 72 O     0.00004    0.04180   -0.00428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185375    1.502211   14.209836    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454962    3.715407   14.188725    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741897    1.498964   14.209930    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.029186    3.715509   14.193427    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.328413    4.473651   16.293454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014656    2.273466   16.377075    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745787    4.451202   16.337098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476717    2.270874   16.363405    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740849    5.931673   14.209705    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027733    8.170151   14.191715    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308066    5.941054   14.201489    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594553    8.173482   14.191729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603597    6.704898   16.289052    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311659    8.934065   16.294455    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.033102    6.703864   16.284762    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296679    1.499901   14.214518    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594567    3.715264   14.193580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165559    4.475318   16.274144    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602187    2.242828   16.286632    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173339    5.943401   14.192961    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456597    8.170341   14.186180    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744624    8.919397   16.275564    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454523    6.701798   16.282389    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179747    8.931480   16.275602    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294101    1.232925   20.065574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.131332    2.092666   19.071641    ( 0.0000,  0.0000,  0.0000)
  50 H      5.832269    2.133411   20.844750    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894821    4.216463   19.748112    ( 0.0000,  0.0000,  0.0000)
  52 H      3.805157    3.611376   17.790724    ( 0.0000,  0.0000,  0.0000)
  53 H      0.666134    3.565286   20.077990    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888564    4.705543   19.028850    ( 0.0000,  0.0000,  0.0000)
  55 H      4.482406    1.318379   20.739488    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236823    3.349715   20.084898    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435708    5.893203   20.813809    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719058    6.615511   20.958153    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809265    8.687071   20.047308    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015736    8.771784   19.032214    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609185    7.851482   20.434917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975694    8.482191   18.975190    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692164    5.600056   20.327501    ( 0.0000,  0.0000,  0.0000)
  64 H      4.586181    7.170898   20.561846    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473576    2.111073   20.000082    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871672    4.140428   19.509570    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103323    8.688577   19.935388    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851817    2.208284   21.017725    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015212    6.762351   21.070839    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828173    8.708110   20.001558    ( 0.0000,  0.0000,  0.0000)
  71 O      1.135908    4.459602   19.956160    ( 0.0000,  0.0000,  0.0000)
  72 O      5.105225    6.358283   20.828075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:13  -4.75   +inf  -265.961751    3             
iter:   2  19:39:17  -6.04  -3.80  -265.961423    3             
iter:   3  19:40:20  -5.98  -4.01  -265.961300    3             
iter:   4  19:41:23  -6.44  -3.95  -265.961228    2             
iter:   5  19:42:26  -6.16  -4.07  -265.961030    2             
iter:   6  19:43:30  -6.64  -4.23  -265.961022    2             
iter:   7  19:44:33  -7.00  -4.55  -265.961054    2             
iter:   8  19:45:36  -8.14  -4.58  -265.961039    2             

Converged after 8 iterations.

Dipole moment: (31.200872, 25.609277, -0.822921) |e|*Ang

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

Kinetic:       -615.605172
Potential:     +461.876382
External:        +0.000000
XC:            -122.879654
Entropy (-ST):   -0.550019
Local:          +10.922414
--------------------------
Free energy:   -266.236049
Extrapolated:  -265.961039

Fermi level: -3.00001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.27420    0.23486
  0   295     -3.17703    0.21362
  0   296     -3.14417    0.20218
  0   297     -3.02575    0.14100

  1   294     -3.37890    0.24447
  1   295     -3.27188    0.23453
  1   296     -3.22718    0.22663
  1   297     -3.10793    0.18658



Forces in eV/Ang:
  0 Cu    0.00001    0.00735    0.04436
  1 Cu    0.00521   -0.00535    0.05038
  2 Cu   -0.00864   -0.00232    0.04583
  3 Cu   -0.00205   -0.00408    0.05274
  4 Cu    0.00915   -0.01317   -0.01702
  5 Cu    0.00708    0.02670   -0.01609
  6 Cu    0.01303   -0.00407   -0.02880
  7 Cu    0.00597    0.02169   -0.00119
  8 Cu    0.00489    0.00799    0.00386
  9 Cu    0.01227    0.01061    0.02011
 10 Cu   -0.00080    0.00892    0.00185
 11 Cu   -0.01454    0.01015    0.01972
 12 Cu   -0.00333    0.01020   -0.00587
 13 Cu   -0.01199    0.01843    0.03930
 14 Cu   -0.00326   -0.02482    0.15518
 15 Cu   -0.00423    0.00666    0.02354
 16 Cu   -0.00459    0.00454    0.04779
 17 Cu    0.00195    0.01169    0.03855
 18 Cu   -0.00020    0.00212    0.04837
 19 Cu    0.00784    0.00047    0.04360
 20 Cu    0.00488   -0.00379   -0.01398
 21 Cu    0.00178    0.02564   -0.03255
 22 Cu   -0.00200    0.01373   -0.00379
 23 Cu   -0.00111   -0.02060    0.03246
 24 Cu   -0.00331    0.00266   -0.00048
 25 Cu   -0.00184    0.00298   -0.00135
 26 Cu   -0.00177    0.00268    0.00166
 27 Cu   -0.00176    0.01027    0.00380
 28 Cu   -0.00691    0.00921    0.00443
 29 Cu   -0.00760   -0.00118   -0.00585
 30 Cu    0.00968   -0.00011    0.04767
 31 Cu   -0.00192   -0.01094    0.02848
 32 Cu    0.00235    0.03097    0.06651
 33 Cu   -0.00595    0.00177   -0.03923
 34 Cu   -0.00986    0.00894    0.00929
 35 Cu   -0.00255    0.00114   -0.00157
 36 Cu   -0.00359    0.00953   -0.00838
 37 Cu   -0.00266    0.00850   -0.00130
 38 Cu    0.00590    0.00708    0.04688
 39 Cu   -0.00886    0.00043    0.04430
 40 Cu   -0.00015    0.00582   -0.02495
 41 Cu    0.01201   -0.01754   -0.00986
 42 Cu    0.01511    0.02390   -0.04484
 43 Cu    0.00044    0.00386   -0.00132
 44 Cu   -0.00059    0.00278   -0.00120
 45 Cu   -0.00206    0.00715   -0.00459
 46 Cu    0.00434   -0.00178   -0.00568
 47 Cu   -0.00046    0.00649    0.00316
 48 H    -0.01379   -0.00079    0.00819
 49 H     0.00944   -0.00194   -0.01163
 50 H    -0.00022   -0.01135   -0.00340
 51 H     0.01357   -0.03958    0.00985
 52 H     0.04433   -0.10909   -0.30492
 53 H    -0.00817   -0.00210    0.00392
 54 H    -0.00104    0.00294    0.02407
 55 H     0.01597    0.01005    0.00534
 56 H    -0.06104    0.07438   -0.04753
 57 H     0.00609   -0.01878    0.00110
 58 H     0.00428   -0.00593    0.00087
 59 H    -0.01331    0.00605    0.00383
 60 H    -0.01235   -0.01105    0.02859
 61 H    -0.00344   -0.00622    0.00317
 62 H     0.00368    0.00116    0.01663
 63 H    -0.02670   -0.05466   -0.02785
 64 H     0.00911   -0.04977    0.00903
 65 O     0.00437    0.00774   -0.01547
 66 O     0.02060    0.02659    0.03455
 67 O    -0.00532    0.00031   -0.01208
 68 O     0.02472   -0.05100    0.13004
 69 O    -0.01513    0.01631   -0.00842
 70 O     0.02853   -0.01184   -0.05047
 71 O    -0.02248    0.01763   -0.01058
 72 O    -0.00296    0.05559   -0.00506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185238    1.502265   14.209787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455345    3.715726   14.189245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741859    1.499185   14.209850    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028657    3.715798   14.193881    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327900    4.473686   16.293368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014560    2.273540   16.377258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745634    4.449688   16.341981    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.476087    2.270362   16.362869    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740780    5.931242   14.210269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027667    8.170337   14.191849    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.308021    5.941090   14.201501    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594466    8.173443   14.191895    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603509    6.704952   16.289376    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311479    8.934281   16.294814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.032577    6.703520   16.284537    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296604    1.499974   14.214621    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594456    3.715221   14.193591    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165687    4.475383   16.274066    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.602059    2.242996   16.286813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173287    5.943476   14.192962    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456505    8.170515   14.186294    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744531    8.919758   16.275721    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454829    6.701423   16.282310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179605    8.931590   16.275904    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292786    1.233065   20.066125    ( 0.0000,  0.0000,  0.0000)
  49 H      7.132443    2.093000   19.070480    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831157    2.135062   20.840913    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894532    4.213151   19.745272    ( 0.0000,  0.0000,  0.0000)
  52 H      3.808233    3.614322   17.799778    ( 0.0000,  0.0000,  0.0000)
  53 H      0.666730    3.565310   20.077866    ( 0.0000,  0.0000,  0.0000)
  54 H      0.889377    4.705651   19.028842    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481216    1.320373   20.736023    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236853    3.345435   20.082371    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435652    5.892752   20.813709    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719113    6.615075   20.958121    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809515    8.687725   20.047427    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015731    8.771631   19.032062    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609548    7.852214   20.434511    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976078    8.482779   18.975178    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692481    5.600313   20.325448    ( 0.0000,  0.0000,  0.0000)
  64 H      4.585489    7.170776   20.561389    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472568    2.111330   19.999779    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871310    4.135806   19.505625    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103332    8.689061   19.935435    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851080    2.209221   21.017392    ( 0.0000,  0.0000,  0.0000)
  69 O      0.015047    6.761886   21.070741    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828596    8.708837   20.001308    ( 0.0000,  0.0000,  0.0000)
  71 O      1.136896    4.459435   19.955997    ( 0.0000,  0.0000,  0.0000)
  72 O      5.103757    6.358133   20.828216    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:47:17  -4.59   +inf  -265.960637    3             
iter:   2  19:48:21  -5.27  -3.49  -265.959933    3             
iter:   3  19:49:24  -6.04  -3.65  -265.958868    2             
iter:   4  19:50:27  -6.04  -3.89  -265.958678    3             
iter:   5  19:51:30  -6.02  -4.00  -265.958451    2             
iter:   6  19:52:34  -6.92  -4.24  -265.958435    2             
iter:   7  19:53:37  -6.45  -4.29  -265.958473    2             
iter:   8  19:54:40  -7.82  -4.57  -265.958456    2             

Converged after 8 iterations.

Dipole moment: (31.217176, 25.582941, -0.814607) |e|*Ang

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

Kinetic:       -615.746313
Potential:     +461.974913
External:        +0.000000
XC:            -122.836440
Entropy (-ST):   -0.550138
Local:          +10.924453
--------------------------
Free energy:   -266.233525
Extrapolated:  -265.958456

Fermi level: -2.99308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.26711    0.23484
  0   295     -3.17032    0.21369
  0   296     -3.13815    0.20253
  0   297     -3.01894    0.14107

  1   294     -3.37075    0.24440
  1   295     -3.26505    0.23454
  1   296     -3.22037    0.22665
  1   297     -3.10120    0.18668



Forces in eV/Ang:
  0 Cu    0.00008    0.00530    0.04382
  1 Cu    0.00547   -0.00489    0.05036
  2 Cu   -0.00856   -0.00410    0.04548
  3 Cu   -0.00215   -0.00368    0.05252
  4 Cu    0.00938   -0.01175   -0.01559
  5 Cu    0.00671    0.02619   -0.01588
  6 Cu    0.01303   -0.00336   -0.02657
  7 Cu    0.00683    0.02126   -0.00046
  8 Cu    0.00292    0.00859    0.00314
  9 Cu    0.01109    0.00873    0.02109
 10 Cu    0.00000    0.00951    0.00264
 11 Cu   -0.01296    0.00802    0.02072
 12 Cu   -0.00314    0.00764   -0.00620
 13 Cu   -0.01091    0.01501    0.03539
 14 Cu   -0.00340   -0.02190    0.13602
 15 Cu   -0.00443    0.00496    0.02020
 16 Cu   -0.00443    0.00611    0.04755
 17 Cu    0.00187    0.01121    0.03772
 18 Cu   -0.00008    0.00388    0.04757
 19 Cu    0.00772    0.00018    0.04291
 20 Cu    0.00471   -0.00390   -0.01452
 21 Cu    0.00179    0.02573   -0.03155
 22 Cu   -0.00227    0.01352   -0.00452
 23 Cu   -0.00084   -0.02078    0.03040
 24 Cu   -0.00233    0.00252   -0.00149
 25 Cu   -0.00137    0.00277   -0.00317
 26 Cu   -0.00248    0.00492    0.00131
 27 Cu   -0.00216    0.01123    0.00167
 28 Cu   -0.00531    0.00932    0.00243
 29 Cu   -0.00497    0.00011   -0.00605
 30 Cu    0.00954   -0.00179    0.04754
 31 Cu   -0.00206   -0.01022    0.02898
 32 Cu    0.00173    0.03097    0.06716
 33 Cu   -0.00642    0.00282   -0.03733
 34 Cu   -0.00885    0.00949    0.00858
 35 Cu   -0.00286    0.00037   -0.00280
 36 Cu   -0.00333    0.00668   -0.00879
 37 Cu   -0.00329    0.00701   -0.00296
 38 Cu    0.00561    0.00866    0.04650
 39 Cu   -0.00865    0.00015    0.04351
 40 Cu   -0.00046    0.00564   -0.02580
 41 Cu    0.01229   -0.01848   -0.00989
 42 Cu    0.01529    0.02388   -0.04405
 43 Cu   -0.00030    0.00322   -0.00309
 44 Cu   -0.00071    0.00239   -0.00220
 45 Cu   -0.00146    0.00799   -0.00617
 46 Cu    0.00198   -0.00103   -0.00574
 47 Cu   -0.00269    0.00626    0.00125
 48 H    -0.01383    0.00005    0.00770
 49 H     0.01130   -0.00150   -0.01356
 50 H     0.00040   -0.01160    0.00011
 51 H     0.01119   -0.03945    0.00583
 52 H     0.04454   -0.09689   -0.28480
 53 H    -0.00864   -0.00096    0.00364
 54 H    -0.00212    0.00390    0.01943
 55 H     0.01590    0.00452    0.01075
 56 H    -0.05566    0.07006   -0.04212
 57 H     0.00487   -0.01648    0.00191
 58 H     0.00383   -0.00599    0.00107
 59 H    -0.00692    0.00621    0.00311
 60 H    -0.01033   -0.01114    0.01520
 61 H    -0.00314   -0.00606    0.00301
 62 H     0.00311    0.00129    0.01362
 63 H    -0.02074   -0.04216   -0.02071
 64 H     0.00307   -0.04157    0.00600
 65 O     0.00520    0.00772   -0.01460
 66 O     0.01855    0.02539    0.02700
 67 O    -0.00341    0.00128   -0.00803
 68 O     0.02358   -0.04648    0.12233
 69 O    -0.01444    0.01363   -0.00841
 70 O     0.01701   -0.01152   -0.03708
 71 O    -0.01928    0.01376   -0.00562
 72 O    -0.00493    0.03110   -0.01104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.185062    1.502342   14.209708    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455800    3.716097   14.189927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741820    1.499457   14.209771    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.028032    3.716130   14.194494    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.327299    4.473715   16.293302    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014454    2.273581   16.377472    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745447    4.447953   16.347616    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.475336    2.269736   16.362230    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740698    5.930707   14.210976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027581    8.170535   14.191997    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307975    5.941142   14.201493    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594357    8.173424   14.192090    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603402    6.705029   16.289758    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311272    8.934517   16.295245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031988    6.703128   16.284306    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296516    1.500079   14.214734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594322    3.715180   14.193587    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165837    4.475442   16.274008    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601893    2.243200   16.287040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173221    5.943570   14.192946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456407    8.170696   14.186420    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744425    8.920179   16.275912    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455162    6.700992   16.282253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179417    8.931690   16.276265    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291220    1.233242   20.066778    ( 0.0000,  0.0000,  0.0000)
  49 H      7.133812    2.093399   19.069060    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829881    2.136987   20.836479    ( 0.0000,  0.0000,  0.0000)
  51 H      2.894129    4.209184   19.741836    ( 0.0000,  0.0000,  0.0000)
  52 H      3.811887    3.617980   17.810551    ( 0.0000,  0.0000,  0.0000)
  53 H      0.667404    3.565321   20.077727    ( 0.0000,  0.0000,  0.0000)
  54 H      0.890345    4.705765   19.028922    ( 0.0000,  0.0000,  0.0000)
  55 H      4.479850    1.322661   20.732098    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236881    3.340453   20.079377    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435620    5.892133   20.813582    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719220    6.614535   20.958091    ( 0.0000,  0.0000,  0.0000)
  59 H      2.809745    8.688496   20.047575    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015673    8.771397   19.032015    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609980    7.853070   20.434035    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976538    8.483495   18.975236    ( 0.0000,  0.0000,  0.0000)
  63 H      4.692768    5.600464   20.322905    ( 0.0000,  0.0000,  0.0000)
  64 H      4.584748    7.170407   20.560896    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471393    2.111659   19.999391    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870898    4.130364   19.500879    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103341    8.689635   19.935429    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850218    2.210290   21.017072    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014742    6.761424   21.070634    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829201    8.709672   20.000818    ( 0.0000,  0.0000,  0.0000)
  71 O      1.138082    4.459267   19.955711    ( 0.0000,  0.0000,  0.0000)
  72 O      5.101985    6.358212   20.828376    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:56:39  -4.43   +inf  -265.957476    3             
iter:   2  19:57:42  -5.65  -3.60  -265.956429    3             
iter:   3  19:58:45  -5.60  -3.83  -265.956185    3             
iter:   4  19:59:49  -6.11  -3.74  -265.955972    2             
iter:   5  20:00:52  -5.80  -3.91  -265.955625    2             
iter:   6  20:01:55  -6.27  -4.09  -265.955574    2             
iter:   7  20:02:59  -6.57  -4.35  -265.955618    2             
iter:   8  20:04:02  -7.62  -4.42  -265.955585    2             

Converged after 8 iterations.

Dipole moment: (31.245946, 25.553516, -0.805493) |e|*Ang

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

Kinetic:       -616.000157
Potential:     +462.171796
External:        +0.000000
XC:            -122.778360
Entropy (-ST):   -0.550297
Local:          +10.926284
--------------------------
Free energy:   -266.230734
Extrapolated:  -265.955585

Fermi level: -2.98480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.25883    0.23484
  0   295     -3.16215    0.21372
  0   296     -3.13081    0.20289
  0   297     -3.01086    0.14120

  1   294     -3.36111    0.24433
  1   295     -3.25694    0.23457
  1   296     -3.21227    0.22669
  1   297     -3.09318    0.18681



Forces in eV/Ang:
  0 Cu   -0.00008    0.00871    0.04500
  1 Cu    0.00500   -0.00542    0.05083
  2 Cu   -0.00868   -0.00103    0.04629
  3 Cu   -0.00174   -0.00412    0.05332
  4 Cu    0.00859   -0.01247   -0.01603
  5 Cu    0.00743    0.02696   -0.01578
  6 Cu    0.01142   -0.00403   -0.02709
  7 Cu    0.00545    0.02194   -0.00098
  8 Cu    0.00459    0.00717    0.00170
  9 Cu    0.00918    0.00854    0.02187
 10 Cu   -0.00110    0.00651    0.00239
 11 Cu   -0.01156    0.00835    0.02235
 12 Cu   -0.00221    0.00963   -0.00014
 13 Cu   -0.00972    0.01246    0.03461
 14 Cu   -0.00294   -0.01185    0.11669
 15 Cu   -0.00514    0.00291    0.01863
 16 Cu   -0.00452    0.00321    0.04844
 17 Cu    0.00203    0.01170    0.03923
 18 Cu   -0.00025    0.00070    0.04914
 19 Cu    0.00785    0.00053    0.04470
 20 Cu    0.00465   -0.00292   -0.01315
 21 Cu    0.00083    0.02493   -0.02924
 22 Cu   -0.00189    0.01342   -0.00423
 23 Cu   -0.00132   -0.01704    0.03118
 24 Cu   -0.00502   -0.00079   -0.00003
 25 Cu   -0.00099    0.00359   -0.00131
 26 Cu   -0.00128    0.00348    0.00169
 27 Cu   -0.00192    0.00772    0.00260
 28 Cu   -0.00654    0.00506    0.00317
 29 Cu   -0.00455   -0.00056   -0.00098
 30 Cu    0.00982    0.00129    0.04800
 31 Cu   -0.00200   -0.01107    0.02916
 32 Cu    0.00220    0.03120    0.06592
 33 Cu   -0.00429    0.00224   -0.03744
 34 Cu   -0.00952    0.00880    0.00729
 35 Cu   -0.00222    0.00367   -0.00169
 36 Cu   -0.00463    0.00853   -0.00401
 37 Cu   -0.00347    0.00906    0.00019
 38 Cu    0.00588    0.00586    0.04739
 39 Cu   -0.00893    0.00060    0.04550
 40 Cu   -0.00011    0.00686   -0.02400
 41 Cu    0.01176   -0.01768   -0.00618
 42 Cu    0.01572    0.02285   -0.04136
 43 Cu   -0.00018    0.00422   -0.00099
 44 Cu    0.00104   -0.00042   -0.00027
 45 Cu   -0.00265    0.00331   -0.00577
 46 Cu    0.00120   -0.00097   -0.00122
 47 Cu   -0.00032    0.00160    0.00180
 48 H    -0.01396    0.00108    0.00713
 49 H     0.01370   -0.00073   -0.01554
 50 H    -0.00047   -0.01171    0.00410
 51 H     0.00964   -0.03916   -0.00012
 52 H     0.04485   -0.08236   -0.25847
 53 H    -0.00812    0.00252    0.00268
 54 H    -0.00534    0.00723    0.00624
 55 H     0.01578   -0.00208    0.01643
 56 H    -0.04854    0.06341   -0.03572
 57 H     0.00004   -0.00643    0.00472
 58 H    -0.00110   -0.00567    0.00066
 59 H     0.00700    0.00653    0.00124
 60 H    -0.00523   -0.01059   -0.01556
 61 H    -0.00302   -0.00547    0.00238
 62 H     0.00195   -0.00003    0.00437
 63 H    -0.00745   -0.01495   -0.00461
 64 H    -0.01317   -0.01707   -0.00274
 65 O     0.00615    0.00739   -0.01357
 66 O     0.01287    0.02195    0.01112
 67 O    -0.00077    0.00243    0.00231
 68 O     0.02306   -0.03950    0.11025
 69 O    -0.00569    0.00255   -0.01043
 70 O    -0.00650   -0.01137   -0.00590
 71 O    -0.01399    0.00524    0.00734
 72 O    -0.00629   -0.02617   -0.02230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184860    1.502444   14.209583    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456337    3.716539   14.190840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741768    1.499771   14.209692    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027290    3.716530   14.195344    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.326595    4.473768   16.293314    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014340    2.273568   16.377752    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.745218    4.446024   16.354137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.474427    2.268958   16.361474    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740595    5.930058   14.211905    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027442    8.170714   14.192177    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307929    5.941224   14.201476    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594230    8.173423   14.192326    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603271    6.705112   16.290222    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311013    8.934743   16.295776    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.031322    6.702671   16.284116    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296392    1.500228   14.214852    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594166    3.715177   14.193573    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166000    4.475521   16.274012    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601677    2.243478   16.287351    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173137    5.943699   14.192927    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456316    8.170857   14.186579    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744289    8.920634   16.276143    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455522    6.700490   16.282265    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.179194    8.931736   16.276707    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289333    1.233474   20.067561    ( 0.0000,  0.0000,  0.0000)
  49 H      7.135538    2.093884   19.067292    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828400    2.139227   20.831373    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893577    4.204373   19.737608    ( 0.0000,  0.0000,  0.0000)
  52 H      3.816281    3.622576   17.823389    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668171    3.565350   20.077564    ( 0.0000,  0.0000,  0.0000)
  54 H      0.891461    4.705928   19.028994    ( 0.0000,  0.0000,  0.0000)
  55 H      4.478289    1.325240   20.727701    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236907    3.334641   20.075813    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435573    5.891392   20.813454    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719343    6.613860   20.958061    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810090    8.689417   20.047742    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015591    8.771051   19.031788    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610495    7.854077   20.433466    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977080    8.484353   18.975297    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693135    5.600720   20.319909    ( 0.0000,  0.0000,  0.0000)
  64 H      4.583780    7.169944   20.560276    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470031    2.112083   19.998888    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870383    4.123920   19.495009    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103376    8.690332   19.935458    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849228    2.211544   21.016787    ( 0.0000,  0.0000,  0.0000)
  69 O      0.014337    6.760863   21.070485    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829800    8.710622   20.000321    ( 0.0000,  0.0000,  0.0000)
  71 O      1.139544    4.459024   19.955401    ( 0.0000,  0.0000,  0.0000)
  72 O      5.099824    6.358004   20.828429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:07:48  -4.27   +inf  -265.956481    3             
iter:   2  20:08:51  -5.11  -3.39  -265.954899    3             
iter:   3  20:09:54  -5.77  -3.56  -265.953462    3             
iter:   4  20:10:57  -5.57  -3.70  -265.952919    3             
iter:   5  20:12:01  -5.67  -3.85  -265.952504    2             
iter:   6  20:13:04  -6.46  -4.07  -265.952457    2             
iter:   7  20:14:07  -6.01  -4.13  -265.952546    2             
iter:   8  20:15:10  -7.34  -4.38  -265.952484    2             
iter:   9  20:16:14  -6.60  -4.50  -265.952434    2             
iter:  10  20:17:17  -7.34  -4.63  -265.952425    2             
iter:  11  20:18:20  -7.44  -4.66  -265.952421    2             

Converged after 11 iterations.

Dipole moment: (31.282426, 25.525453, -0.791459) |e|*Ang

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

Kinetic:       -615.813842
Potential:     +461.965065
External:        +0.000000
XC:            -122.756939
Entropy (-ST):   -0.550510
Local:          +10.928551
--------------------------
Free energy:   -266.227675
Extrapolated:  -265.952421

Fermi level: -2.97338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.24712    0.23480
  0   295     -3.15114    0.21385
  0   296     -3.12076    0.20341
  0   297     -2.99971    0.14136

  1   294     -3.34790    0.24423
  1   295     -3.24564    0.23459
  1   296     -3.20104    0.22673
  1   297     -3.08207    0.18695



Forces in eV/Ang:
  0 Cu    0.00004    0.00717    0.04382
  1 Cu    0.00507   -0.00495    0.05015
  2 Cu   -0.00849   -0.00253    0.04535
  3 Cu   -0.00163   -0.00370    0.05249
  4 Cu    0.00867   -0.01115   -0.01502
  5 Cu    0.00738    0.02674   -0.01527
  6 Cu    0.01077   -0.00306   -0.02499
  7 Cu    0.00588    0.02177   -0.00035
  8 Cu    0.00269    0.00697    0.00054
  9 Cu    0.00539    0.00627    0.01778
 10 Cu   -0.00114    0.00435   -0.00007
 11 Cu   -0.00774    0.00636    0.01857
 12 Cu   -0.00076    0.00782   -0.00327
 13 Cu   -0.00555    0.00591    0.03318
 14 Cu   -0.00134   -0.00793    0.10728
 15 Cu   -0.00880   -0.00349    0.01545
 16 Cu   -0.00450    0.00459    0.04773
 17 Cu    0.00192    0.01093    0.03816
 18 Cu   -0.00011    0.00222    0.04784
 19 Cu    0.00763    0.00003    0.04358
 20 Cu    0.00482   -0.00340   -0.01373
 21 Cu    0.00090    0.02502   -0.02854
 22 Cu   -0.00219    0.01384   -0.00498
 23 Cu   -0.00110   -0.01544    0.02719
 24 Cu   -0.00424   -0.00039   -0.00196
 25 Cu    0.00030    0.00363   -0.00430
 26 Cu   -0.00166    0.00527    0.00017
 27 Cu   -0.00246    0.00824   -0.00593
 28 Cu   -0.00560    0.00632   -0.00266
 29 Cu   -0.00313    0.00066   -0.00406
 30 Cu    0.00952   -0.00015    0.04720
 31 Cu   -0.00216   -0.01038    0.02890
 32 Cu    0.00162    0.03096    0.06595
 33 Cu   -0.00408    0.00352   -0.03536
 34 Cu   -0.00820    0.00880    0.00584
 35 Cu   -0.00239    0.00326   -0.00369
 36 Cu   -0.00712    0.00698   -0.00784
 37 Cu   -0.00446    0.00606   -0.00575
 38 Cu    0.00572    0.00723    0.04652
 39 Cu   -0.00860    0.00008    0.04429
 40 Cu   -0.00079    0.00639   -0.02476
 41 Cu    0.01198   -0.01876   -0.00616
 42 Cu    0.01579    0.02282   -0.04085
 43 Cu   -0.00203    0.00402   -0.00413
 44 Cu    0.00056    0.00037   -0.00179
 45 Cu   -0.00250    0.00284   -0.00999
 46 Cu   -0.00021    0.00031   -0.00470
 47 Cu   -0.00192    0.00253   -0.00498
 48 H    -0.01109    0.00196    0.00602
 49 H     0.01389   -0.00094   -0.01435
 50 H    -0.00127   -0.01447    0.01486
 51 H     0.00882   -0.03356   -0.00331
 52 H     0.04287   -0.06673   -0.23338
 53 H    -0.00763    0.00573    0.00195
 54 H    -0.00884    0.00902   -0.00466
 55 H     0.01799   -0.00981    0.02893
 56 H    -0.03909    0.05920   -0.02477
 57 H    -0.00561    0.00640    0.00863
 58 H    -0.00853   -0.00447    0.00008
 59 H     0.01712    0.00615   -0.00029
 60 H    -0.00145   -0.00930   -0.03938
 61 H    -0.00265   -0.00336    0.00153
 62 H     0.00023   -0.00115   -0.00270
 63 H     0.00210    0.00719    0.01200
 64 H    -0.02616    0.00522   -0.01024
 65 O     0.00419    0.00888   -0.01575
 66 O     0.00554    0.01228    0.00986
 67 O     0.00173    0.00734    0.01469
 68 O     0.02236   -0.04041    0.09844
 69 O     0.00870   -0.00784   -0.01102
 70 O    -0.02234   -0.01042    0.02146
 71 O    -0.00689   -0.00567    0.02001
 72 O    -0.00061   -0.07211   -0.02391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184619    1.502577   14.209401    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456922    3.717035   14.191953    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741702    1.500109   14.209591    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026465    3.716983   14.196407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.325808    4.473833   16.293368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014258    2.273442   16.378112    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744965    4.443934   16.361541    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473322    2.267968   16.360591    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740474    5.929298   14.213038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027254    8.170878   14.192364    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307898    5.941339   14.201415    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594081    8.173461   14.192586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.603111    6.705213   16.290671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310711    8.934977   16.296340    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.030592    6.702164   16.283926    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296240    1.500429   14.214968    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593985    3.715210   14.193524    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166144    4.475612   16.274029    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601399    2.243804   16.287676    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173018    5.943865   14.192868    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456231    8.171008   14.186750    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.744122    8.921121   16.276355    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455896    6.699935   16.282302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178920    8.931745   16.277149    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287159    1.233770   20.068463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.137623    2.094447   19.065191    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826715    2.141721   20.825768    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892879    4.198777   19.732580    ( 0.0000,  0.0000,  0.0000)
  52 H      3.821383    3.628190   17.838219    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669028    3.565436   20.077372    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892667    4.706168   19.028943    ( 0.0000,  0.0000,  0.0000)
  55 H      4.476593    1.328005   20.723029    ( 0.0000,  0.0000,  0.0000)
  56 H      4.236974    3.328077   20.071769    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435454    5.890667   20.813376    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719400    6.613063   20.958026    ( 0.0000,  0.0000,  0.0000)
  59 H      2.810669    8.690482   20.047912    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015523    8.770598   19.031104    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611091    7.855246   20.432804    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977684    8.485333   18.975286    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693680    5.601305   20.316659    ( 0.0000,  0.0000,  0.0000)
  64 H      4.582433    7.169618   20.559447    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468479    2.112626   19.998231    ( 0.0000,  0.0000,  0.0000)
  66 O      3.869697    4.116442   19.488049    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103461    8.691202   19.935660    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848132    2.212926   21.016530    ( 0.0000,  0.0000,  0.0000)
  69 O      0.013990    6.760096   21.070278    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830209    8.711675   20.000115    ( 0.0000,  0.0000,  0.0000)
  71 O      1.141339    4.458593   19.955215    ( 0.0000,  0.0000,  0.0000)
  72 O      5.097350    6.356977   20.828335    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:20:01  -4.17   +inf  -265.953680    3             
iter:   2  20:21:04  -5.24  -3.47  -265.951687    3             
iter:   3  20:22:07  -5.37  -3.57  -265.951711    3             
iter:   4  20:23:11  -5.56  -3.56  -265.950175    3             
iter:   5  20:24:14  -5.50  -3.79  -265.949740    2             
iter:   6  20:25:17  -6.08  -3.87  -265.949560    2             
iter:   7  20:26:20  -6.29  -4.26  -265.949645    2             
iter:   8  20:27:24  -7.28  -4.27  -265.949596    2             
iter:   9  20:28:27  -6.48  -4.37  -265.949537    2             
iter:  10  20:29:30  -7.31  -4.46  -265.949541    2             
iter:  11  20:30:33  -7.83  -4.74  -265.949525    2             

Converged after 11 iterations.

Dipole moment: (31.317513, 25.497393, -0.775789) |e|*Ang

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

Kinetic:       -616.103408
Potential:     +462.174260
External:        +0.000000
XC:            -122.674470
Entropy (-ST):   -0.550734
Local:          +10.929460
--------------------------
Free energy:   -266.224892
Extrapolated:  -265.949525

Fermi level: -2.96039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.23403    0.23479
  0   295     -3.13859    0.21399
  0   296     -3.10924    0.20397
  0   297     -2.98699    0.14153

  1   294     -3.33285    0.24411
  1   295     -3.23289    0.23462
  1   296     -3.18832    0.22679
  1   297     -3.06939    0.18709



Forces in eV/Ang:
  0 Cu   -0.00003    0.00677    0.04163
  1 Cu    0.00504   -0.00498    0.04831
  2 Cu   -0.00832   -0.00265    0.04345
  3 Cu   -0.00153   -0.00375    0.05059
  4 Cu    0.00851   -0.00982   -0.01361
  5 Cu    0.00747    0.02639   -0.01572
  6 Cu    0.00970   -0.00270   -0.02343
  7 Cu    0.00598    0.02151   -0.00052
  8 Cu    0.00144    0.00643    0.00008
  9 Cu    0.00341    0.00490    0.01796
 10 Cu   -0.00092    0.00352    0.00058
 11 Cu   -0.00578    0.00486    0.01886
 12 Cu   -0.00095    0.00690   -0.00211
 13 Cu   -0.00563    0.00316    0.02794
 14 Cu   -0.00137   -0.00307    0.07998
 15 Cu   -0.00797   -0.00422    0.01087
 16 Cu   -0.00439    0.00463    0.04587
 17 Cu    0.00197    0.01090    0.03614
 18 Cu   -0.00015    0.00243    0.04587
 19 Cu    0.00732    0.00024    0.04188
 20 Cu    0.00436   -0.00280   -0.01418
 21 Cu   -0.00009    0.02468   -0.02618
 22 Cu   -0.00220    0.01367   -0.00631
 23 Cu   -0.00119   -0.01308    0.02444
 24 Cu   -0.00406   -0.00185   -0.00145
 25 Cu    0.00007    0.00361   -0.00350
 26 Cu   -0.00191    0.00627    0.00073
 27 Cu   -0.00264    0.00730   -0.00793
 28 Cu   -0.00451    0.00415   -0.00476
 29 Cu   -0.00100    0.00140   -0.00281
 30 Cu    0.00942   -0.00019    0.04538
 31 Cu   -0.00222   -0.01031    0.02725
 32 Cu    0.00115    0.03106    0.06512
 33 Cu   -0.00323    0.00433   -0.03410
 34 Cu   -0.00746    0.00833    0.00522
 35 Cu   -0.00235    0.00407   -0.00311
 36 Cu   -0.00655    0.00588   -0.00647
 37 Cu   -0.00483    0.00489   -0.00743
 38 Cu    0.00564    0.00735    0.04453
 39 Cu   -0.00834    0.00032    0.04254
 40 Cu   -0.00061    0.00697   -0.02538
 41 Cu    0.01193   -0.01953   -0.00492
 42 Cu    0.01661    0.02229   -0.03861
 43 Cu   -0.00183    0.00364   -0.00321
 44 Cu    0.00083   -0.00133   -0.00109
 45 Cu   -0.00240    0.00069   -0.01052
 46 Cu   -0.00255    0.00049   -0.00338
 47 Cu   -0.00336    0.00020   -0.00682
 48 H    -0.01005    0.00338    0.00487
 49 H     0.01577   -0.00041   -0.01621
 50 H    -0.00073   -0.01545    0.02229
 51 H     0.00607   -0.03037   -0.01019
 52 H     0.04145   -0.04851   -0.19616
 53 H    -0.00908    0.00507    0.00174
 54 H    -0.00838    0.00836   -0.00349
 55 H     0.01949   -0.01550    0.03958
 56 H    -0.02902    0.05194   -0.01674
 57 H    -0.00714    0.00973    0.00946
 58 H    -0.01007   -0.00454   -0.00037
 59 H     0.01214    0.00540   -0.00069
 60 H    -0.00339   -0.01108   -0.03330
 61 H    -0.00177   -0.00140    0.00080
 62 H     0.00007    0.00018   -0.00248
 63 H    -0.00268    0.00109    0.00626
 64 H    -0.02489    0.00228   -0.01005
 65 O     0.00293    0.00829   -0.01521
 66 O     0.00110    0.00873    0.00846
 67 O     0.00050    0.00605    0.01456
 68 O     0.02164   -0.03963    0.08739
 69 O     0.01033   -0.00995   -0.01060
 70 O    -0.01437   -0.01030    0.01291
 71 O    -0.00318   -0.00668    0.01708
 72 O    -0.00232   -0.05915   -0.01577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.184326    1.502747   14.209156    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457543    3.717581   14.193313    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741622    1.500471   14.209474    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025564    3.717484   14.197732    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.324930    4.473915   16.293472    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014199    2.273172   16.378549    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744686    4.441721   16.369722    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.472009    2.266745   16.359553    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740331    5.928420   14.214405    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027009    8.171007   14.192562    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307880    5.941495   14.201309    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593901    8.173565   14.192878    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602916    6.705339   16.291063    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310367    8.935203   16.296903    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029821    6.701615   16.283745    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296051    1.500696   14.215082    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593775    3.715298   14.193440    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166262    4.475715   16.274061    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601042    2.244175   16.287979    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172862    5.944072   14.192772    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456155    8.171124   14.186938    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743921    8.921617   16.276520    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456252    6.699329   16.282371    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178571    8.931689   16.277556    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284687    1.234157   20.069483    ( 0.0000,  0.0000,  0.0000)
  49 H      7.140131    2.095093   19.062695    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824829    2.144423   20.819807    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892002    4.192348   19.726621    ( 0.0000,  0.0000,  0.0000)
  52 H      3.827253    3.634999   17.855118    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669947    3.565581   20.077151    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893947    4.706499   19.028772    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474823    1.330859   20.718306    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237123    3.320795   20.067269    ( 0.0000,  0.0000,  0.0000)
  57 H      0.435227    5.890018   20.813380    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719350    6.612125   20.957978    ( 0.0000,  0.0000,  0.0000)
  59 H      2.811456    8.691692   20.048079    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015438    8.769988   19.029947    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611774    7.856601   20.432038    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978348    8.486449   18.975199    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694350    5.602160   20.313096    ( 0.0000,  0.0000,  0.0000)
  64 H      4.580661    7.169402   20.558383    ( 0.0000,  0.0000,  0.0000)
  65 O      7.466732    2.113306   19.997393    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868782    4.107893   19.479962    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103585    8.692248   19.936070    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846968    2.214368   21.016364    ( 0.0000,  0.0000,  0.0000)
  69 O      0.013741    6.759070   21.069993    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830484    8.712805   20.000136    ( 0.0000,  0.0000,  0.0000)
  71 O      1.143516    4.457945   19.955158    ( 0.0000,  0.0000,  0.0000)
  72 O      5.094533    6.355129   20.828150    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:32:14  -4.03   +inf  -265.954322    3             
iter:   2  20:33:18  -4.90  -3.34  -265.951458    3             
iter:   3  20:34:21  -5.15  -3.40  -265.950638    3             
iter:   4  20:35:24  -5.28  -3.48  -265.948116    3             
iter:   5  20:36:27  -5.39  -3.74  -265.947653    2             
iter:   6  20:37:31  -5.97  -3.81  -265.947418    2             
iter:   7  20:38:34  -6.04  -4.13  -265.947515    2             
iter:   8  20:39:37  -6.85  -4.18  -265.947424    2             
iter:   9  20:40:40  -6.37  -4.32  -265.947371    2             
iter:  10  20:41:44  -6.89  -4.42  -265.947362    2             
iter:  11  20:42:47  -7.60  -4.67  -265.947343    2             

Converged after 11 iterations.

Dipole moment: (31.348587, 25.473262, -0.758625) |e|*Ang

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

Kinetic:       -616.512341
Potential:     +462.480610
External:        +0.000000
XC:            -122.570053
Entropy (-ST):   -0.550962
Local:          +10.929921
--------------------------
Free energy:   -266.222824
Extrapolated:  -265.947343

Fermi level: -2.94536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.21889    0.23477
  0   295     -3.12406    0.21414
  0   296     -3.09590    0.20459
  0   297     -2.97225    0.14170

  1   294     -3.31531    0.24397
  1   295     -3.21817    0.23467
  1   296     -3.17362    0.22686
  1   297     -3.05476    0.18728



Forces in eV/Ang:
  0 Cu   -0.00017    0.00631    0.04239
  1 Cu    0.00493   -0.00489    0.04917
  2 Cu   -0.00816   -0.00296    0.04453
  3 Cu   -0.00141   -0.00369    0.05143
  4 Cu    0.00823   -0.00881   -0.01114
  5 Cu    0.00723    0.02585   -0.01500
  6 Cu    0.00881   -0.00239   -0.02074
  7 Cu    0.00625    0.02107    0.00045
  8 Cu   -0.00046    0.00514   -0.00028
  9 Cu   -0.00002    0.00218    0.01700
 10 Cu   -0.00082    0.00174    0.00140
 11 Cu   -0.00228    0.00211    0.01831
 12 Cu   -0.00020    0.00515    0.00250
 13 Cu   -0.00360   -0.00149    0.02380
 14 Cu   -0.00103    0.00429    0.05067
 15 Cu   -0.00860   -0.00669    0.00752
 16 Cu   -0.00412    0.00485    0.04676
 17 Cu    0.00208    0.01071    0.03699
 18 Cu   -0.00025    0.00272    0.04639
 19 Cu    0.00721    0.00032    0.04279
 20 Cu    0.00459   -0.00196   -0.01388
 21 Cu   -0.00049    0.02435   -0.02302
 22 Cu   -0.00217    0.01381   -0.00733
 23 Cu   -0.00120   -0.00901    0.01976
 24 Cu   -0.00331   -0.00255   -0.00105
 25 Cu    0.00089    0.00376   -0.00302
 26 Cu   -0.00204    0.00772    0.00071
 27 Cu   -0.00292    0.00627   -0.00732
 28 Cu   -0.00327    0.00246   -0.00404
 29 Cu    0.00181    0.00289    0.00215
 30 Cu    0.00942   -0.00041    0.04647
 31 Cu   -0.00221   -0.01009    0.02869
 32 Cu    0.00080    0.03091    0.06519
 33 Cu   -0.00251    0.00505   -0.03176
 34 Cu   -0.00588    0.00712    0.00449
 35 Cu   -0.00232    0.00436   -0.00222
 36 Cu   -0.00741    0.00410   -0.00184
 37 Cu   -0.00524    0.00333   -0.00607
 38 Cu    0.00544    0.00764    0.04526
 39 Cu   -0.00833    0.00046    0.04347
 40 Cu   -0.00105    0.00788   -0.02510
 41 Cu    0.01175   -0.02002   -0.00291
 42 Cu    0.01678    0.02179   -0.03564
 43 Cu   -0.00276    0.00360   -0.00276
 44 Cu    0.00043   -0.00206   -0.00059
 45 Cu   -0.00229   -0.00104   -0.00755
 46 Cu   -0.00544    0.00158    0.00151
 47 Cu   -0.00479   -0.00144   -0.00580
 48 H    -0.00924    0.00539    0.00360
 49 H     0.01777    0.00034   -0.01883
 50 H     0.00237   -0.01604    0.02843
 51 H    -0.00117   -0.02812   -0.01884
 52 H     0.03948   -0.02860   -0.14467
 53 H    -0.01168    0.00060    0.00218
 54 H    -0.00353    0.00388    0.01208
 55 H     0.02053   -0.02057    0.04991
 56 H    -0.01834    0.04153   -0.01028
 57 H    -0.00227   -0.00063    0.00640
 58 H    -0.00386   -0.00520   -0.00022
 59 H    -0.00490    0.00431    0.00038
 60 H    -0.01047   -0.01451    0.00126
 61 H     0.00001    0.00108    0.00042
 62 H     0.00148    0.00452    0.00869
 63 H    -0.01924   -0.02885   -0.01702
 64 H    -0.00755   -0.02665   -0.00132
 65 O     0.00232    0.00563   -0.01336
 66 O    -0.00239   -0.01088   -0.03026
 67 O    -0.00382    0.00177    0.00241
 68 O     0.01454   -0.03305    0.06539
 69 O    -0.00593    0.00111   -0.00572
 70 O     0.01322   -0.00937   -0.02582
 71 O     0.00077   -0.00070   -0.00324
 72 O    -0.00784    0.01029   -0.00034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183958    1.502969   14.208845    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458155    3.718154   14.194993    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741525    1.500843   14.209361    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024621    3.718009   14.199408    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.323976    4.474019   16.293696    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014173    2.272694   16.379135    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744382    4.439502   16.378568    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470444    2.265233   16.358368    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740162    5.927429   14.216050    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026701    8.171077   14.192767    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307891    5.941714   14.201149    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593679    8.173794   14.193202    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602667    6.705510   16.291368    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309983    8.935411   16.297449    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.029059    6.701061   16.283647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295816    1.501051   14.215210    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593526    3.715468   14.193321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166304    4.475832   16.274154    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600578    2.244590   16.288241    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172644    5.944338   14.192632    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456087    8.171187   14.187147    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743676    8.922096   16.276633    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456525    6.698700   16.282541    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.178105    8.931543   16.277907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281893    1.234689   20.070618    ( 0.0000,  0.0000,  0.0000)
  49 H      7.143166    2.095829   19.059683    ( 0.0000,  0.0000,  0.0000)
  50 H      5.822809    2.147216   20.813775    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890848    4.185000   19.719550    ( 0.0000,  0.0000,  0.0000)
  52 H      3.834016    3.643081   17.873823    ( 0.0000,  0.0000,  0.0000)
  53 H      0.670828    3.565729   20.076919    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895334    4.706884   19.028758    ( 0.0000,  0.0000,  0.0000)
  55 H      4.473127    1.333608   20.713980    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237371    3.312962   20.062340    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434951    5.889305   20.813464    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719256    6.611012   20.957919    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812196    8.693046   20.048257    ( 0.0000,  0.0000,  0.0000)
  60 H      4.015186    8.769097   19.028795    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612563    7.858170   20.431171    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979094    8.487775   18.975234    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694819    5.602719   20.308843    ( 0.0000,  0.0000,  0.0000)
  64 H      4.578663    7.168763   20.557201    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464814    2.114112   19.996335    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867588    4.098027   19.470122    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103668    8.693413   19.936534    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845731    2.215764   21.016386    ( 0.0000,  0.0000,  0.0000)
  69 O      0.013348    6.757944   21.069662    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831065    8.713961   19.999726    ( 0.0000,  0.0000,  0.0000)
  71 O      1.146111    4.457163   19.954940    ( 0.0000,  0.0000,  0.0000)
  72 O      5.091278    6.353452   20.828075    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:44:28  -3.95   +inf  -265.953780    3             
iter:   2  20:45:31  -5.03  -3.38  -265.950870    3             
iter:   3  20:46:34  -5.07  -3.44  -265.951182    3             
iter:   4  20:47:38  -5.22  -3.42  -265.947784    3             
iter:   5  20:48:41  -5.30  -3.68  -265.947212    3             
iter:   6  20:49:44  -5.80  -3.78  -265.946925    1             
iter:   7  20:50:47  -6.15  -4.09  -265.947015    2             
iter:   8  20:51:51  -7.05  -4.13  -265.946923    2             
iter:   9  20:52:54  -6.20  -4.26  -265.946836    3             
iter:  10  20:53:57  -7.28  -4.29  -265.946824    2             
iter:  11  20:55:01  -7.96  -4.60  -265.946818    2             

Converged after 11 iterations.

Dipole moment: (31.394373, 25.454587, -0.736413) |e|*Ang

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

Kinetic:       -616.756269
Potential:     +462.634708
External:        +0.000000
XC:            -122.479828
Entropy (-ST):   -0.551217
Local:          +10.930180
--------------------------
Free energy:   -266.222426
Extrapolated:  -265.946818

Fermi level: -2.92697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.20031    0.23474
  0   295     -3.10638    0.21436
  0   296     -3.07946    0.20532
  0   297     -2.95427    0.14195

  1   294     -3.29407    0.24379
  1   295     -3.20013    0.23472
  1   296     -3.15563    0.22694
  1   297     -3.03670    0.18744



Forces in eV/Ang:
  0 Cu   -0.00018    0.00616    0.03988
  1 Cu    0.00475   -0.00462    0.04712
  2 Cu   -0.00788   -0.00284    0.04217
  3 Cu   -0.00108   -0.00343    0.04934
  4 Cu    0.00805   -0.00636   -0.00835
  5 Cu    0.00771    0.02559   -0.01524
  6 Cu    0.00679   -0.00128   -0.01861
  7 Cu    0.00599    0.02093    0.00047
  8 Cu   -0.00135    0.00424   -0.00201
  9 Cu   -0.00174    0.00088    0.01438
 10 Cu   -0.00072    0.00123    0.00127
 11 Cu   -0.00060    0.00071    0.01587
 12 Cu   -0.00221    0.00376    0.00307
 13 Cu   -0.00438   -0.00335    0.01484
 14 Cu   -0.00133    0.01222    0.01093
 15 Cu   -0.00620   -0.00583    0.00044
 16 Cu   -0.00422    0.00456    0.04487
 17 Cu    0.00208    0.01032    0.03466
 18 Cu   -0.00025    0.00272    0.04468
 19 Cu    0.00666    0.00021    0.04116
 20 Cu    0.00384   -0.00161   -0.01443
 21 Cu   -0.00225    0.02340   -0.01882
 22 Cu   -0.00221    0.01353   -0.00906
 23 Cu   -0.00127   -0.00508    0.01279
 24 Cu   -0.00317   -0.00463   -0.00152
 25 Cu   -0.00029    0.00308   -0.00294
 26 Cu   -0.00226    0.00766   -0.00075
 27 Cu   -0.00294    0.00400   -0.01034
 28 Cu   -0.00264   -0.00016   -0.00718
 29 Cu    0.00284    0.00243    0.00283
 30 Cu    0.00917   -0.00018    0.04420
 31 Cu   -0.00233   -0.00974    0.02684
 32 Cu    0.00019    0.03133    0.06360
 33 Cu   -0.00084    0.00668   -0.03005
 34 Cu   -0.00527    0.00601    0.00197
 35 Cu   -0.00219    0.00577   -0.00252
 36 Cu   -0.00494    0.00279   -0.00125
 37 Cu   -0.00524    0.00227   -0.00850
 38 Cu    0.00553    0.00744    0.04321
 39 Cu   -0.00778    0.00039    0.04186
 40 Cu   -0.00071    0.00827   -0.02564
 41 Cu    0.01169   -0.02172   -0.00105
 42 Cu    0.01835    0.02066   -0.03159
 43 Cu   -0.00162    0.00268   -0.00267
 44 Cu    0.00078   -0.00433   -0.00103
 45 Cu   -0.00230   -0.00353   -0.00870
 46 Cu   -0.00681    0.00057    0.00234
 47 Cu   -0.00538   -0.00374   -0.00870
 48 H    -0.00764    0.00644    0.00238
 49 H     0.02064    0.00149   -0.02002
 50 H     0.00623   -0.01616    0.03389
 51 H    -0.00828   -0.02608   -0.03157
 52 H     0.03647   -0.00765   -0.08050
 53 H    -0.01213   -0.00130    0.00200
 54 H    -0.00043    0.00182    0.01929
 55 H     0.01992   -0.02819    0.05830
 56 H    -0.00663    0.02802   -0.00735
 57 H     0.00284   -0.01117    0.00340
 58 H     0.00081   -0.00581   -0.00026
 59 H    -0.00901    0.00350    0.00047
 60 H    -0.01284   -0.01631    0.01236
 61 H     0.00148    0.00339    0.00032
 62 H     0.00241    0.00805    0.01477
 63 H    -0.02274   -0.03501   -0.02540
 64 H    -0.00109   -0.03750    0.00154
 65 O    -0.00027    0.00413   -0.01118
 66 O    -0.00529   -0.03204   -0.09515
 67 O    -0.00546   -0.00060   -0.00252
 68 O     0.00686   -0.02021    0.04098
 69 O    -0.02009    0.01015   -0.00025
 70 O     0.01870   -0.00958   -0.03418
 71 O     0.00662   -0.00055   -0.01209
 72 O    -0.01375    0.03023    0.00364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183535    1.503253   14.208467    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458733    3.718739   14.196956    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741414    1.501231   14.209263    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023665    3.718544   14.201399    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.322946    4.474164   16.294011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014106    2.272071   16.379880    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.744051    4.437471   16.387535    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468718    2.263537   16.357067    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739965    5.926360   14.217909    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026330    8.171053   14.192956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307901    5.941989   14.200933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593412    8.174164   14.193521    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602363    6.705728   16.291493    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309555    8.935590   16.297884    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.028338    6.700528   16.283621    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295505    1.501504   14.215346    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593238    3.715749   14.193157    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166278    4.475977   16.274266    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.600008    2.245041   16.288371    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172390    5.944652   14.192442    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.456033    8.171160   14.187349    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743385    8.922509   16.276616    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456675    6.698056   16.282787    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.177524    8.931297   16.278112    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278885    1.235366   20.071822    ( 0.0000,  0.0000,  0.0000)
  49 H      7.146688    2.096631   19.056208    ( 0.0000,  0.0000,  0.0000)
  50 H      5.820830    2.149869   20.808134    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889420    4.176964   19.711524    ( 0.0000,  0.0000,  0.0000)
  52 H      3.841549    3.651837   17.892955    ( 0.0000,  0.0000,  0.0000)
  53 H      0.671555    3.565847   20.076703    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896787    4.707299   19.029085    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471682    1.335940   20.710548    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237673    3.305094   20.057148    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434725    5.888353   20.813597    ( 0.0000,  0.0000,  0.0000)
  58 H      6.719188    6.609750   20.957851    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812784    8.694496   20.048446    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014699    8.767884   19.027870    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613428    7.859890   20.430261    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979911    8.489310   18.975535    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694920    5.602709   20.303931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.576604    7.167430   20.556006    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462799    2.115011   19.995071    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866186    4.087047   19.457915    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103659    8.694606   19.936953    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844478    2.217018   21.016761    ( 0.0000,  0.0000,  0.0000)
  69 O      0.012554    6.756955   21.069352    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832032    8.715018   19.998677    ( 0.0000,  0.0000,  0.0000)
  71 O      1.149015    4.456318   19.954445    ( 0.0000,  0.0000,  0.0000)
  72 O      5.087626    6.352344   20.828120    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:56:41  -3.83   +inf  -265.964541    3             
iter:   2  20:57:45  -4.51  -3.16  -265.959006    3             
iter:   3  20:58:48  -4.85  -3.23  -265.955418    3             
iter:   4  20:59:51  -4.99  -3.37  -265.951004    3             
iter:   5  21:00:55  -5.21  -3.66  -265.950437    3             
iter:   6  21:01:58  -5.81  -3.70  -265.950022    2             
iter:   7  21:03:01  -5.75  -4.01  -265.950140    2             
iter:   8  21:04:05  -6.63  -4.08  -265.949998    2             
iter:   9  21:05:08  -6.13  -4.20  -265.949919    2             
iter:  10  21:06:11  -6.56  -4.33  -265.949896    2             
iter:  11  21:07:14  -7.38  -4.60  -265.949872    2             
iter:  12  21:08:18  -7.92  -4.72  -265.949872    2             

Converged after 12 iterations.

Dipole moment: (31.473625, 25.445935, -0.712474) |e|*Ang

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

Kinetic:       -617.314502
Potential:     +463.069050
External:        +0.000000
XC:            -122.359660
Entropy (-ST):   -0.551400
Local:          +10.930939
--------------------------
Free energy:   -266.225572
Extrapolated:  -265.949872

Fermi level: -2.90609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.17930    0.23472
  0   295     -3.08617    0.21456
  0   296     -3.06064    0.20607
  0   297     -2.93374    0.14217

  1   294     -3.27001    0.24360
  1   295     -3.17966    0.23478
  1   296     -3.13520    0.22703
  1   297     -3.01629    0.18766



Forces in eV/Ang:
  0 Cu   -0.00025    0.00609    0.04213
  1 Cu    0.00444   -0.00426    0.04909
  2 Cu   -0.00758   -0.00277    0.04469
  3 Cu   -0.00072   -0.00307    0.05133
  4 Cu    0.00770   -0.00513   -0.00445
  5 Cu    0.00764    0.02514   -0.01399
  6 Cu    0.00539   -0.00063   -0.01537
  7 Cu    0.00597    0.02057    0.00182
  8 Cu   -0.00265    0.00250   -0.00180
  9 Cu   -0.00605   -0.00233    0.01051
 10 Cu   -0.00113   -0.00145    0.00212
 11 Cu    0.00359   -0.00230    0.01261
 12 Cu    0.00026    0.00262    0.00897
 13 Cu    0.00123   -0.01031    0.00938
 14 Cu   -0.00046    0.02552   -0.02269
 15 Cu   -0.00993   -0.01107   -0.00397
 16 Cu   -0.00397    0.00457    0.04705
 17 Cu    0.00211    0.00963    0.03710
 18 Cu   -0.00030    0.00267    0.04641
 19 Cu    0.00658   -0.00004    0.04350
 20 Cu    0.00444   -0.00090   -0.01408
 21 Cu   -0.00260    0.02271   -0.01440
 22 Cu   -0.00219    0.01414   -0.01037
 23 Cu   -0.00125    0.00086    0.00606
 24 Cu   -0.00242   -0.00459   -0.00034
 25 Cu    0.00071    0.00267   -0.00150
 26 Cu   -0.00219    0.00759   -0.00145
 27 Cu   -0.00329    0.00183   -0.00806
 28 Cu   -0.00223   -0.00183   -0.00471
 29 Cu    0.00489    0.00422    0.00969
 30 Cu    0.00896   -0.00008    0.04662
 31 Cu   -0.00237   -0.00921    0.02965
 32 Cu   -0.00023    0.03125    0.06311
 33 Cu    0.00031    0.00772   -0.02722
 34 Cu   -0.00390    0.00424    0.00129
 35 Cu   -0.00208    0.00623   -0.00018
 36 Cu   -0.00817    0.00198    0.00388
 37 Cu   -0.00556    0.00059   -0.00521
 38 Cu    0.00530    0.00751    0.04522
 39 Cu   -0.00771    0.00019    0.04425
 40 Cu   -0.00162    0.00913   -0.02507
 41 Cu    0.01146   -0.02240    0.00150
 42 Cu    0.01838    0.01981   -0.02737
 43 Cu   -0.00297    0.00238   -0.00132
 44 Cu    0.00002   -0.00409    0.00025
 45 Cu   -0.00268   -0.00647   -0.00478
 46 Cu   -0.00910    0.00231    0.00871
 47 Cu   -0.00562   -0.00486   -0.00592
 48 H    -0.00324    0.00613    0.00079
 49 H     0.02177    0.00217   -0.01698
 50 H     0.00809   -0.01642    0.04103
 51 H    -0.00824   -0.02034   -0.05067
 52 H     0.03056    0.00943   -0.00065
 53 H    -0.00874    0.00170    0.00044
 54 H    -0.00269    0.00478    0.00614
 55 H     0.01815   -0.03683    0.06500
 56 H     0.00770    0.01315   -0.01150
 57 H    -0.00071   -0.00332    0.00555
 58 H    -0.00534   -0.00560   -0.00159
 59 H     0.00661    0.00259   -0.00144
 60 H    -0.00689   -0.01423   -0.01661
 61 H     0.00156    0.00584   -0.00012
 62 H     0.00099    0.00772    0.00617
 63 H    -0.00439    0.00195   -0.00345
 64 H    -0.01583   -0.01008   -0.00793
 65 O    -0.00372    0.00411   -0.01251
 66 O    -0.02177   -0.06906   -0.21720
 67 O    -0.00224    0.00214    0.00618
 68 O    -0.00228   -0.00145    0.00335
 69 O    -0.01125   -0.00118    0.00127
 70 O    -0.00791   -0.00971    0.00176
 71 O     0.01851   -0.01340   -0.00104
 72 O    -0.01727   -0.03252   -0.01072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.183077    1.503625   14.208075    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459167    3.719278   14.199193    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741274    1.501597   14.209229    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022791    3.719032   14.203712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.321953    4.474415   16.294514    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014012    2.271286   16.381029    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743706    4.436119   16.396139    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466777    2.261635   16.355807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739738    5.925278   14.219976    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025898    8.170922   14.193123    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307922    5.942337   14.200678    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.593090    8.174735   14.193796    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601971    6.706032   16.291396    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309056    8.935759   16.298175    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027747    6.700128   16.283815    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295061    1.502089   14.215554    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592891    3.716188   14.192982    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166013    4.476204   16.274424    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.599299    2.245520   16.288336    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.172064    5.945033   14.192215    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455979    8.171040   14.187543    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.743025    8.922763   16.276436    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456590    6.697495   16.283215    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.176812    8.930962   16.278147    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275843    1.236177   20.073031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150678    2.097450   19.052364    ( 0.0000,  0.0000,  0.0000)
  50 H      5.819127    2.151936   20.803758    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887918    4.168563   19.702587    ( 0.0000,  0.0000,  0.0000)
  52 H      3.849865    3.659865   17.909832    ( 0.0000,  0.0000,  0.0000)
  53 H      0.671972    3.566016   20.076524    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898099    4.707843   19.029602    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470829    1.337231   20.708959    ( 0.0000,  0.0000,  0.0000)
  56 H      4.237953    3.298160   20.051775    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434481    5.887340   20.813888    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718970    6.608383   20.957747    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813518    8.695994   20.048599    ( 0.0000,  0.0000,  0.0000)
  60 H      4.014021    8.766317   19.026531    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614283    7.861667   20.429399    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980731    8.490987   18.976014    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694826    5.602623   20.299091    ( 0.0000,  0.0000,  0.0000)
  64 H      4.574176    7.165802   20.554653    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460779    2.116005   19.993472    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864358    4.074836   19.440832    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103578    8.695818   19.937527    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843336    2.217944   21.017754    ( 0.0000,  0.0000,  0.0000)
  69 O      0.011492    6.755995   21.069038    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832776    8.715743   19.997641    ( 0.0000,  0.0000,  0.0000)
  71 O      1.152186    4.455195   19.953976    ( 0.0000,  0.0000,  0.0000)
  72 O      5.083668    6.350424   20.827834    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:09:58  -3.83   +inf  -265.967464    3             
iter:   2  21:11:02  -4.78  -3.28  -265.963527    3             
iter:   3  21:12:05  -4.92  -3.32  -265.963514    3             
iter:   4  21:13:08  -5.01  -3.34  -265.958406    3             
iter:   5  21:14:11  -5.18  -3.62  -265.957730    3             
iter:   6  21:15:15  -5.81  -3.73  -265.957337    2             
iter:   7  21:16:18  -5.91  -4.02  -265.957464    2             
iter:   8  21:17:21  -6.94  -4.08  -265.957342    2             
iter:   9  21:18:25  -6.15  -4.21  -265.957218    3             
iter:  10  21:19:28  -7.38  -4.22  -265.957210    2             
iter:  11  21:20:31  -7.66  -4.50  -265.957212    2             

Converged after 11 iterations.

Dipole moment: (31.579636, 25.453382, -0.682915) |e|*Ang

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

Kinetic:       -617.563018
Potential:     +463.217396
External:        +0.000000
XC:            -122.264777
Entropy (-ST):   -0.551579
Local:          +10.928976
--------------------------
Free energy:   -266.233001
Extrapolated:  -265.957212

Fermi level: -2.88176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15473    0.23469
  0   295     -3.06283    0.21486
  0   296     -3.03851    0.20686
  0   297     -2.90994    0.14250

  1   294     -3.24234    0.24339
  1   295     -3.15580    0.23484
  1   296     -3.11140    0.22714
  1   297     -2.99228    0.18781



Forces in eV/Ang:
  0 Cu   -0.00031    0.00586    0.03966
  1 Cu    0.00428   -0.00416    0.04733
  2 Cu   -0.00732   -0.00269    0.04243
  3 Cu   -0.00037   -0.00300    0.04951
  4 Cu    0.00750   -0.00228   -0.00003
  5 Cu    0.00811    0.02469   -0.01402
  6 Cu    0.00292    0.00045   -0.01268
  7 Cu    0.00571    0.02031    0.00213
  8 Cu   -0.00397    0.00035   -0.00535
  9 Cu   -0.00680   -0.00372    0.00422
 10 Cu   -0.00106   -0.00194    0.00079
 11 Cu    0.00433   -0.00388    0.00666
 12 Cu   -0.00488   -0.00051    0.01064
 13 Cu   -0.00335   -0.00715   -0.00207
 14 Cu   -0.00179    0.03232   -0.08130
 15 Cu   -0.00303   -0.00491   -0.01127
 16 Cu   -0.00404    0.00425    0.04537
 17 Cu    0.00212    0.00945    0.03480
 18 Cu   -0.00027    0.00264    0.04508
 19 Cu    0.00601    0.00005    0.04202
 20 Cu    0.00358   -0.00006   -0.01517
 21 Cu   -0.00489    0.02128   -0.00890
 22 Cu   -0.00223    0.01396   -0.01296
 23 Cu   -0.00130    0.00663   -0.00561
 24 Cu   -0.00172   -0.00542   -0.00219
 25 Cu   -0.00136    0.00172   -0.00211
 26 Cu   -0.00234    0.00689   -0.00504
 27 Cu   -0.00320   -0.00099   -0.00976
 28 Cu   -0.00166   -0.00351   -0.00742
 29 Cu    0.00429    0.00237    0.01010
 30 Cu    0.00878    0.00015    0.04446
 31 Cu   -0.00252   -0.00906    0.02803
 32 Cu   -0.00102    0.03194    0.06118
 33 Cu    0.00229    0.00947   -0.02521
 34 Cu   -0.00255    0.00157   -0.00358
 35 Cu   -0.00199    0.00653   -0.00173
 36 Cu   -0.00251   -0.00087    0.00622
 37 Cu   -0.00508   -0.00036   -0.00608
 38 Cu    0.00535    0.00730    0.04335
 39 Cu   -0.00714    0.00036    0.04280
 40 Cu   -0.00124    0.01005   -0.02602
 41 Cu    0.01133   -0.02421    0.00336
 42 Cu    0.02039    0.01820   -0.02221
 43 Cu   -0.00098    0.00147   -0.00226
 44 Cu   -0.00028   -0.00530   -0.00182
 45 Cu   -0.00291   -0.00709   -0.00456
 46 Cu   -0.00894    0.00030    0.00971
 47 Cu   -0.00565   -0.00559   -0.00839
 48 H    -0.00035    0.00570   -0.00096
 49 H     0.02312    0.00366   -0.01975
 50 H     0.00703   -0.01274    0.04426
 51 H     0.01116   -0.01665   -0.09233
 52 H     0.02278    0.02057    0.09738
 53 H    -0.00492    0.00315   -0.00108
 54 H    -0.00350    0.00826   -0.00630
 55 H     0.01449   -0.03941    0.06813
 56 H     0.01848    0.01204   -0.05037
 57 H    -0.00694    0.00866    0.00896
 58 H    -0.01276   -0.00719   -0.00356
 59 H     0.01008    0.00151   -0.00258
 60 H    -0.00385   -0.01356   -0.02935
 61 H     0.00118    0.00873   -0.00094
 62 H    -0.00045    0.00729   -0.00595
 63 H     0.00323    0.01733   -0.00216
 64 H    -0.02527    0.00439   -0.01453
 65 O    -0.00941    0.00519   -0.00440
 66 O    -0.03731   -0.09787   -0.16676
 67 O     0.00196    0.00539    0.02016
 68 O    -0.00862    0.01916   -0.02806
 69 O     0.00248   -0.01823    0.00201
 70 O    -0.01424   -0.00962    0.02112
 71 O     0.02845   -0.02053    0.01481
 72 O    -0.01450   -0.05884   -0.00591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182603    1.504072   14.207631    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459437    3.719743   14.201553    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741107    1.501946   14.209244    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022018    3.719444   14.206200    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.320925    4.474765   16.295188    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013660    2.270593   16.382602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.743310    4.435752   16.403119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.464860    2.259811   16.354641    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739480    5.924290   14.222037    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025419    8.170673   14.193200    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307890    5.942747   14.200366    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592709    8.175513   14.193923    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601486    6.706422   16.290988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308473    8.935940   16.298208    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027292    6.699875   16.284215    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.294454    1.502787   14.215783    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592478    3.716796   14.192751    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165584    4.476502   16.274606    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598461    2.246025   16.288054    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171719    5.945471   14.191919    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455914    8.170811   14.187654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742586    8.922837   16.276022    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.456243    6.697014   16.283797    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175982    8.930568   16.277905    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272929    1.237077   20.074170    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155039    2.098259   19.048171    ( 0.0000,  0.0000,  0.0000)
  50 H      5.817818    2.153179   20.801181    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887086    4.160183   19.692325    ( 0.0000,  0.0000,  0.0000)
  52 H      3.858839    3.665581   17.922925    ( 0.0000,  0.0000,  0.0000)
  53 H      0.672001    3.566289   20.076395    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899114    4.708621   19.030052    ( 0.0000,  0.0000,  0.0000)
  55 H      4.470727    1.337162   20.709710    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238139    3.293205   20.045475    ( 0.0000,  0.0000,  0.0000)
  57 H      0.434056    5.886622   20.814457    ( 0.0000,  0.0000,  0.0000)
  58 H      6.718378    6.606939   20.957563    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814458    8.697486   20.048683    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013198    8.764414   19.024446    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615029    7.863419   20.428655    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981479    8.492708   18.976402    ( 0.0000,  0.0000,  0.0000)
  63 H      4.694581    5.602643   20.294663    ( 0.0000,  0.0000,  0.0000)
  64 H      4.571186    7.164178   20.553050    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458765    2.117110   19.991700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.861904    4.061518   19.421048    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103506    8.697072   19.938617    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842441    2.218546   21.019467    ( 0.0000,  0.0000,  0.0000)
  69 O      0.010534    6.754729   21.068681    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833078    8.715982   19.997069    ( 0.0000,  0.0000,  0.0000)
  71 O      1.155535    4.453708   19.954037    ( 0.0000,  0.0000,  0.0000)
  72 O      5.079701    6.346995   20.827215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:22:12  -3.75   +inf  -265.986334    3             
iter:   2  21:23:15  -4.35  -3.10  -265.979591    3             
iter:   3  21:24:18  -4.73  -3.16  -265.973977    3             
iter:   4  21:25:22  -4.86  -3.33  -265.968165    3             
iter:   5  21:26:25  -5.23  -3.65  -265.967549    3             
iter:   6  21:27:28  -5.77  -3.71  -265.967207    3             
iter:   7  21:28:31  -5.78  -3.97  -265.967312    2             
iter:   8  21:29:34  -6.69  -4.04  -265.967177    2             
iter:   9  21:30:38  -6.00  -4.16  -265.967057    3             
iter:  10  21:31:41  -6.67  -4.26  -265.967032    2             
iter:  11  21:32:44  -7.30  -4.61  -265.967016    2             
iter:  12  21:33:47  -7.82  -4.67  -265.967026    2             

Converged after 12 iterations.

Dipole moment: (31.687737, 25.480825, -0.657118) |e|*Ang

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

Kinetic:       -618.305023
Potential:     +463.805391
External:        +0.000000
XC:            -122.120443
Entropy (-ST):   -0.551608
Local:          +10.928853
--------------------------
Free energy:   -266.242830
Extrapolated:  -265.967026

Fermi level: -2.85929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13216    0.23467
  0   295     -3.04135    0.21516
  0   296     -3.01792    0.20752
  0   297     -2.88790    0.14276

  1   294     -3.21669    0.24318
  1   295     -3.13384    0.23491
  1   296     -3.08953    0.22727
  1   297     -2.97017    0.18798



Forces in eV/Ang:
  0 Cu   -0.00039    0.00571    0.04123
  1 Cu    0.00400   -0.00364    0.04894
  2 Cu   -0.00687   -0.00251    0.04420
  3 Cu    0.00001   -0.00248    0.05109
  4 Cu    0.00720    0.00012    0.00706
  5 Cu    0.00820    0.02441   -0.01201
  6 Cu    0.00085    0.00155   -0.00806
  7 Cu    0.00561    0.02018    0.00441
  8 Cu   -0.00520   -0.00130   -0.00456
  9 Cu   -0.00873   -0.00553   -0.00070
 10 Cu   -0.00139   -0.00301    0.00275
 11 Cu    0.00599   -0.00580    0.00212
 12 Cu   -0.00428   -0.00235    0.01641
 13 Cu   -0.00109   -0.00874   -0.01040
 14 Cu   -0.00204    0.04410   -0.13211
 15 Cu   -0.00340   -0.00497   -0.01648
 16 Cu   -0.00387    0.00408    0.04715
 17 Cu    0.00215    0.00865    0.03659
 18 Cu   -0.00029    0.00251    0.04698
 19 Cu    0.00561   -0.00028    0.04398
 20 Cu    0.00361    0.00052   -0.01466
 21 Cu   -0.00626    0.01978   -0.00179
 22 Cu   -0.00226    0.01426   -0.01388
 23 Cu   -0.00131    0.01251   -0.01395
 24 Cu   -0.00085   -0.00479   -0.00015
 25 Cu   -0.00203    0.00016    0.00112
 26 Cu   -0.00236    0.00507   -0.00511
 27 Cu   -0.00333   -0.00418   -0.00370
 28 Cu   -0.00165   -0.00464   -0.00217
 29 Cu    0.00445    0.00317    0.01650
 30 Cu    0.00843    0.00039    0.04621
 31 Cu   -0.00259   -0.00834    0.03026
 32 Cu   -0.00177    0.03266    0.06078
 33 Cu    0.00388    0.01117   -0.02128
 34 Cu   -0.00103   -0.00058   -0.00418
 35 Cu   -0.00184    0.00623    0.00182
 36 Cu   -0.00351   -0.00219    0.01297
 37 Cu   -0.00483   -0.00092    0.00025
 38 Cu    0.00523    0.00723    0.04494
 39 Cu   -0.00675    0.00008    0.04479
 40 Cu   -0.00171    0.01076   -0.02526
 41 Cu    0.01108   -0.02575    0.00652
 42 Cu    0.02139    0.01659   -0.01544
 43 Cu   -0.00069    0.00015    0.00076
 44 Cu   -0.00124   -0.00478    0.00011
 45 Cu   -0.00319   -0.00842    0.00361
 46 Cu   -0.00959    0.00111    0.01619
 47 Cu   -0.00535   -0.00563   -0.00180
 48 H     0.00276    0.00836   -0.00284
 49 H     0.02182    0.00460   -0.01498
 50 H     0.00483   -0.00801    0.04735
 51 H     0.00087   -0.00943   -0.13195
 52 H     0.01009    0.02335    0.20449
 53 H    -0.00219   -0.00255   -0.00098
 54 H     0.00503    0.00225    0.01528
 55 H     0.01264   -0.02772    0.07096
 56 H     0.03642   -0.01138   -0.08751
 57 H    -0.00225   -0.00376    0.00511
 58 H    -0.00379   -0.00927   -0.00435
 59 H    -0.00963   -0.00156   -0.00023
 60 H    -0.00911   -0.01364    0.01246
 61 H     0.00112    0.01070   -0.00072
 62 H     0.00076    0.01152    0.00737
 63 H    -0.01055   -0.01221   -0.03247
 64 H    -0.00465   -0.02608   -0.00514
 65 O    -0.01106   -0.00084   -0.00371
 66 O    -0.03407   -0.11642   -0.13265
 67 O     0.00027    0.00373    0.00019
 68 O    -0.01987    0.03183   -0.07410
 69 O    -0.01554   -0.00819    0.00915
 70 O     0.01703   -0.01058   -0.02089
 71 O     0.03475   -0.01138   -0.01484
 72 O    -0.02001    0.02509    0.01573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.182141    1.504607   14.207223    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459454    3.720078   14.203906    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740895    1.502265   14.209399    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021416    3.719723   14.208741    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319955    4.475273   16.296155    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012907    2.270209   16.384851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742839    4.437101   16.406919    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.463050    2.258247   16.353741    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739184    5.923551   14.223925    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024914    8.170329   14.193207    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307761    5.943197   14.200086    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592261    8.176504   14.193859    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600873    6.706911   16.290352    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307755    8.936188   16.298044    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027031    6.699908   16.285011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.293618    1.503610   14.216115    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591976    3.717597   14.192546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164840    4.476920   16.274909    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597477    2.246571   16.287608    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171363    5.945953   14.191626    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455799    8.170498   14.187695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742039    8.922657   16.275491    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.455536    6.696726   16.284682    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.175045    8.930178   16.277492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270364    1.238113   20.075134    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159619    2.099001   19.043841    ( 0.0000,  0.0000,  0.0000)
  50 H      5.817070    2.153191   20.801304    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887072    4.152442   19.680212    ( 0.0000,  0.0000,  0.0000)
  52 H      3.868391    3.665957   17.929586    ( 0.0000,  0.0000,  0.0000)
  53 H      0.671438    3.566542   20.076396    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899871    4.709501   19.031149    ( 0.0000,  0.0000,  0.0000)
  55 H      4.471740    1.335563   20.713726    ( 0.0000,  0.0000,  0.0000)
  56 H      4.238344    3.291193   20.037324    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433555    5.885937   20.815268    ( 0.0000,  0.0000,  0.0000)
  58 H      6.717576    6.605441   20.957267    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814996    8.698852   20.048757    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012002    8.762130   19.022746    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615527    7.864996   20.428175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982128    8.494495   18.977138    ( 0.0000,  0.0000,  0.0000)
  63 H      4.693532    5.601608   20.290193    ( 0.0000,  0.0000,  0.0000)
  64 H      4.568231    7.161547   20.551546    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456884    2.118140   19.989683    ( 0.0000,  0.0000,  0.0000)
  66 O      3.859082    4.047481   19.400494    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103356    8.698245   19.939716    ( 0.0000,  0.0000,  0.0000)
  68 O      4.841876    2.218479   21.021744    ( 0.0000,  0.0000,  0.0000)
  69 O      0.009176    6.753554   21.068419    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833737    8.715436   19.995710    ( 0.0000,  0.0000,  0.0000)
  71 O      1.158814    4.452210   19.953950    ( 0.0000,  0.0000,  0.0000)
  72 O      5.075872    6.344339   20.826706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:28  -3.81   +inf  -265.989148    3             
iter:   2  21:36:31  -4.68  -3.24  -265.984224    3             
iter:   3  21:37:34  -4.80  -3.29  -265.984308    3             
iter:   4  21:38:38  -4.90  -3.30  -265.977851    3             
iter:   5  21:39:41  -5.35  -3.64  -265.977180    3             
iter:   6  21:40:44  -5.78  -3.77  -265.976950    3             
iter:   7  21:41:47  -6.00  -4.01  -265.977070    2             
iter:   8  21:42:51  -6.94  -4.04  -265.976950    2             
iter:   9  21:43:54  -6.05  -4.16  -265.976795    3             
iter:  10  21:44:57  -7.24  -4.24  -265.976792    2             
iter:  11  21:46:00  -7.42  -4.56  -265.976780    2             

Converged after 11 iterations.

Dipole moment: (31.834365, 25.529005, -0.633445) |e|*Ang

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

Kinetic:       -618.184939
Potential:     +463.657956
External:        +0.000000
XC:            -122.106147
Entropy (-ST):   -0.551656
Local:          +10.932179
--------------------------
Free energy:   -266.252608
Extrapolated:  -265.976780

Fermi level: -2.84077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.11341    0.23464
  0   295     -3.02384    0.21546
  0   296     -3.00095    0.20807
  0   297     -2.86987    0.14306

  1   294     -3.19578    0.24302
  1   295     -3.11565    0.23496
  1   296     -3.07159    0.22739
  1   297     -2.95168    0.18799



Forces in eV/Ang:
  0 Cu   -0.00047    0.00532    0.03710
  1 Cu    0.00392   -0.00366    0.04518
  2 Cu   -0.00652   -0.00262    0.04013
  3 Cu    0.00028   -0.00253    0.04727
  4 Cu    0.00700    0.00249    0.01009
  5 Cu    0.00853    0.02402   -0.01393
  6 Cu   -0.00131    0.00249   -0.00741
  7 Cu    0.00537    0.01996    0.00278
  8 Cu   -0.00655   -0.00406   -0.00799
  9 Cu   -0.01007   -0.00647   -0.01251
 10 Cu   -0.00167   -0.00490   -0.00036
 11 Cu    0.00715   -0.00691   -0.00982
 12 Cu   -0.00646   -0.00524    0.01174
 13 Cu   -0.00497   -0.00394   -0.02401
 14 Cu   -0.00271    0.04181   -0.17907
 15 Cu    0.00184    0.00052   -0.02623
 16 Cu   -0.00382    0.00398    0.04353
 17 Cu    0.00215    0.00840    0.03248
 18 Cu   -0.00023    0.00265    0.04353
 19 Cu    0.00517   -0.00015    0.04031
 20 Cu    0.00298    0.00114   -0.01803
 21 Cu   -0.00812    0.01851    0.00114
 22 Cu   -0.00238    0.01482   -0.01815
 23 Cu   -0.00134    0.01928   -0.02739
 24 Cu    0.00045   -0.00308   -0.00285
 25 Cu   -0.00296   -0.00044   -0.00006
 26 Cu   -0.00222    0.00251   -0.00901
 27 Cu   -0.00289   -0.00537   -0.00843
 28 Cu   -0.00106   -0.00468   -0.00807
 29 Cu    0.00318    0.00400    0.00984
 30 Cu    0.00818    0.00041    0.04219
 31 Cu   -0.00274   -0.00828    0.02672
 32 Cu   -0.00276    0.03380    0.05712
 33 Cu    0.00536    0.01292   -0.02125
 34 Cu    0.00114   -0.00417   -0.00955
 35 Cu   -0.00164    0.00472   -0.00032
 36 Cu   -0.00081   -0.00436    0.00879
 37 Cu   -0.00358   -0.00286   -0.00463
 38 Cu    0.00515    0.00724    0.04109
 39 Cu   -0.00628    0.00029    0.04117
 40 Cu   -0.00171    0.01158   -0.02842
 41 Cu    0.01092   -0.02735    0.00575
 42 Cu    0.02291    0.01518   -0.01300
 43 Cu    0.00005   -0.00009   -0.00104
 44 Cu   -0.00267   -0.00331   -0.00293
 45 Cu   -0.00370   -0.00746   -0.00010
 46 Cu   -0.00903    0.00227    0.01015
 47 Cu   -0.00486   -0.00415   -0.00713
 48 H     0.00501    0.01095   -0.00420
 49 H     0.01953    0.00586   -0.01238
 50 H     0.00179   -0.00238    0.04728
 51 H    -0.03822   -0.00920   -0.16073
 52 H    -0.00325    0.02054    0.28898
 53 H     0.00666   -0.00037   -0.00184
 54 H     0.00599    0.00376    0.01331
 55 H     0.00731   -0.01822    0.06655
 56 H     0.05958   -0.07254   -0.10020
 57 H     0.00024   -0.01195    0.00325
 58 H    -0.00202   -0.01194   -0.00549
 59 H    -0.00108   -0.00392    0.00025
 60 H    -0.00439   -0.01056    0.00345
 61 H     0.00160    0.01382   -0.00112
 62 H     0.00058    0.01275    0.00750
 63 H     0.00422    0.01058   -0.02440
 64 H    -0.01162   -0.01170   -0.01015
 65 O    -0.01005   -0.00465    0.00449
 66 O    -0.00061   -0.05887   -0.08366
 67 O     0.00159    0.00273    0.00232
 68 O    -0.02197    0.04739   -0.10816
 69 O    -0.01931   -0.00374    0.01389
 70 O     0.00168   -0.01195    0.00133
 71 O     0.04000   -0.01618   -0.01130
 72 O    -0.02842   -0.00783    0.01021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181696    1.505184   14.206798    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459130    3.720239   14.205831    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740619    1.502500   14.209623    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021056    3.719821   14.210910    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.319043    4.475946   16.297225    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011398    2.270580   16.387783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742244    4.440538   16.405644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461619    2.257311   16.353040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738846    5.923316   14.225203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024425    8.169964   14.193021    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.307477    5.943689   14.199806    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591741    8.177665   14.193432    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600118    6.707557   16.289261    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306865    8.936595   16.297425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026979    6.700382   16.286000    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.292528    1.504500   14.216468    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591367    3.718567   14.192289    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163752    4.477467   16.275113    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596368    2.247126   16.286760    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.171018    5.946497   14.191271    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455568    8.170171   14.187529    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741343    8.922228   16.274639    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454401    6.696772   16.285645    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.174016    8.929903   16.276673    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268328    1.239359   20.075830    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164240    2.099642   19.039508    ( 0.0000,  0.0000,  0.0000)
  50 H      5.816983    2.151686   20.804804    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886918    4.145748   19.665742    ( 0.0000,  0.0000,  0.0000)
  52 H      3.878450    3.657597   17.927738    ( 0.0000,  0.0000,  0.0000)
  53 H      0.670334    3.566876   20.076574    ( 0.0000,  0.0000,  0.0000)
  54 H      0.900241    4.710555   19.032968    ( 0.0000,  0.0000,  0.0000)
  55 H      4.474040    1.332335   20.721558    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239092    3.291387   20.026961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.433044    5.885058   20.816303    ( 0.0000,  0.0000,  0.0000)
  58 H      6.716566    6.603868   20.956805    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815334    8.699987   20.048835    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010502    8.759527   19.021169    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615666    7.866326   20.428075    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982621    8.496314   18.978320    ( 0.0000,  0.0000,  0.0000)
  63 H      4.691914    5.599929   20.286267    ( 0.0000,  0.0000,  0.0000)
  64 H      4.565133    7.158193   20.550073    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455319    2.118930   19.987629    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857225    4.035487   19.381920    ( 0.0000,  0.0000,  0.0000)
  67 O      1.103133    8.699237   19.940905    ( 0.0000,  0.0000,  0.0000)
  68 O      4.841908    2.217651   21.024299    ( 0.0000,  0.0000,  0.0000)
  69 O      0.007251    6.752750   21.068375    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834223    8.713822   19.994163    ( 0.0000,  0.0000,  0.0000)
  71 O      1.161809    4.450667   19.953918    ( 0.0000,  0.0000,  0.0000)
  72 O      5.072165    6.341426   20.825998    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:41  -3.73   +inf  -266.031992    3             
iter:   2  21:48:44  -3.81  -2.86  -266.017117    3             
iter:   3  21:49:48  -4.50  -2.95  -265.987722    2             
iter:   4  21:50:51  -4.95  -3.41  -265.984029    3             
iter:   5  21:51:54  -5.66  -3.75  -265.983805    3             
iter:   6  21:52:58  -5.72  -3.73  -265.983599    3             
iter:   7  21:54:01  -5.95  -4.03  -265.983648    2             
iter:   8  21:55:04  -6.80  -4.11  -265.983573    2             
iter:   9  21:56:07  -6.64  -4.21  -265.983469    2             
iter:  10  21:57:10  -6.90  -4.46  -265.983413    2             
iter:  11  21:58:14  -7.98  -4.61  -265.983424    2             

Converged after 11 iterations.

Dipole moment: (32.034050, 25.592457, -0.625405) |e|*Ang

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

Kinetic:       -618.370620
Potential:     +463.822368
External:        +0.000000
XC:            -122.095718
Entropy (-ST):   -0.551446
Local:          +10.936270
--------------------------
Free energy:   -266.259147
Extrapolated:  -265.983424

Fermi level: -2.83212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.10464    0.23462
  0   295     -3.01580    0.21564
  0   296     -2.99280    0.20824
  0   297     -2.86145    0.14321

  1   294     -3.18577    0.24293
  1   295     -3.10722    0.23499
  1   296     -3.06345    0.22749
  1   297     -2.94331    0.18812



Forces in eV/Ang:
  0 Cu   -0.00064    0.00521    0.04113
  1 Cu    0.00399   -0.00374    0.04908
  2 Cu   -0.00629   -0.00265    0.04374
  3 Cu    0.00033   -0.00267    0.05113
  4 Cu    0.00672    0.00454    0.01906
  5 Cu    0.00853    0.02376   -0.01064
  6 Cu   -0.00327    0.00337   -0.00168
  7 Cu    0.00529    0.01991    0.00650
  8 Cu   -0.00742   -0.00563   -0.00639
  9 Cu   -0.01003   -0.00613   -0.01857
 10 Cu   -0.00177   -0.00566    0.00148
 11 Cu    0.00692   -0.00692   -0.01576
 12 Cu   -0.00542   -0.00664    0.01561
 13 Cu   -0.00594    0.00058   -0.02575
 14 Cu   -0.00224    0.02991   -0.18416
 15 Cu    0.00325    0.00466   -0.02517
 16 Cu   -0.00352    0.00406    0.04768
 17 Cu    0.00223    0.00822    0.03636
 18 Cu   -0.00024    0.00285    0.04813
 19 Cu    0.00514   -0.00011    0.04448
 20 Cu    0.00288    0.00147   -0.01660
 21 Cu   -0.00951    0.01725    0.00909
 22 Cu   -0.00260    0.01567   -0.01670
 23 Cu   -0.00116    0.02353   -0.03315
 24 Cu    0.00103   -0.00073   -0.00042
 25 Cu   -0.00359   -0.00196    0.00358
 26 Cu   -0.00205   -0.00147   -0.00752
 27 Cu   -0.00284   -0.00787    0.00096
 28 Cu   -0.00159   -0.00351   -0.00061
 29 Cu    0.00131    0.00494    0.01318
 30 Cu    0.00814    0.00052    0.04586
 31 Cu   -0.00285   -0.00814    0.03111
 32 Cu   -0.00378    0.03476    0.05820
 33 Cu    0.00662    0.01463   -0.01636
 34 Cu    0.00288   -0.00645   -0.00931
 35 Cu   -0.00147    0.00265    0.00327
 36 Cu   -0.00085   -0.00545    0.01465
 37 Cu   -0.00279   -0.00224    0.00441
 38 Cu    0.00491    0.00746    0.04498
 39 Cu   -0.00632    0.00045    0.04526
 40 Cu   -0.00217    0.01221   -0.02689
 41 Cu    0.01059   -0.02887    0.00941
 42 Cu    0.02389    0.01388   -0.00549
 43 Cu    0.00016   -0.00115    0.00223
 44 Cu   -0.00362   -0.00117   -0.00076
 45 Cu   -0.00385   -0.00490    0.00928
 46 Cu   -0.00752    0.00370    0.01372
 47 Cu   -0.00356   -0.00175    0.00120
 48 H     0.01152    0.00739   -0.00455
 49 H     0.01599    0.00667   -0.00043
 50 H     0.00928    0.00215    0.04155
 51 H    -0.06310   -0.01634   -0.17019
 52 H    -0.01517    0.01748    0.32387
 53 H     0.01774    0.00189   -0.00272
 54 H    -0.00006    0.01062   -0.00507
 55 H    -0.00180   -0.01442    0.05290
 56 H     0.07724   -0.14677   -0.08089
 57 H    -0.00862    0.00421    0.00865
 58 H    -0.01257   -0.01491   -0.00744
 59 H     0.01034   -0.00772    0.00071
 60 H     0.00282   -0.00584   -0.01274
 61 H     0.00172    0.01738   -0.00259
 62 H    -0.00158    0.00967   -0.00436
 63 H     0.01747    0.02995   -0.01380
 64 H    -0.02275    0.01197   -0.01720
 65 O    -0.01027    0.00007    0.00066
 66 O     0.01259    0.01585   -0.07327
 67 O     0.00387    0.00202    0.01379
 68 O    -0.02746    0.06551   -0.12664
 69 O     0.00448   -0.02518    0.00833
 70 O    -0.01771   -0.01262    0.02790
 71 O     0.04703   -0.02302    0.00351
 72 O    -0.03327   -0.04331    0.00648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.181259    1.505767   14.206448    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458426    3.720227   14.207046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740269    1.502621   14.209993    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020961    3.719727   14.212420    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318277    4.476803   16.298510    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008897    2.272121   16.391667    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.741521    4.445966   16.398693    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460700    2.257309   16.352707    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738468    5.923814   14.225608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023977    8.169699   14.192707    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306995    5.944181   14.199669    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591147    8.178873   14.192659    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599204    6.708332   16.288023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305743    8.937283   16.296589    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027104    6.701446   16.287312    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.291189    1.505406   14.216909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590636    3.719642   14.192103    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162238    4.478157   16.275380    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.595150    2.247740   16.285801    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170687    5.947080   14.190970    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.455162    8.169939   14.187204    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740470    8.921638   16.273772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452831    6.697297   16.286799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.172940    8.929895   16.275726    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267138    1.240679   20.076212    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168722    2.100171   19.035629    ( 0.0000,  0.0000,  0.0000)
  50 H      5.817964    2.148537   20.811861    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885811    4.140090   19.648748    ( 0.0000,  0.0000,  0.0000)
  52 H      3.888968    3.637732   17.915842    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668985    3.567411   20.076944    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899887    4.712065   19.034886    ( 0.0000,  0.0000,  0.0000)
  55 H      4.477479    1.327356   20.733089    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241012    3.291593   20.015136    ( 0.0000,  0.0000,  0.0000)
  57 H      0.432173    5.884624   20.817797    ( 0.0000,  0.0000,  0.0000)
  58 H      6.714908    6.602136   20.956075    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815871    8.700729   20.048933    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008910    8.756741   19.019093    ( 0.0000,  0.0000,  0.0000)
  61 H      0.615364    7.867448   20.428384    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982847    8.498008   18.979570    ( 0.0000,  0.0000,  0.0000)
  63 H      4.690088    5.598145   20.283513    ( 0.0000,  0.0000,  0.0000)
  64 H      4.561488    7.154899   20.548419    ( 0.0000,  0.0000,  0.0000)
  65 O      7.454149    2.119623   19.985373    ( 0.0000,  0.0000,  0.0000)
  66 O      3.857041    4.029010   19.366517    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102897    8.699973   19.942636    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842543    2.216396   21.026813    ( 0.0000,  0.0000,  0.0000)
  69 O      0.005638    6.751576   21.068342    ( 0.0000,  0.0000,  0.0000)
  70 O      3.833745    8.710957   19.993389    ( 0.0000,  0.0000,  0.0000)
  71 O      1.164531    4.448907   19.954575    ( 0.0000,  0.0000,  0.0000)
  72 O      5.068551    6.336871   20.824846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:54  -3.86   +inf  -265.988328    2             
iter:   2  22:00:58  -5.19  -3.48  -265.987501    2             
iter:   3  22:02:01  -5.59  -3.55  -265.987498    2             
iter:   4  22:03:05  -5.07  -3.53  -265.986670    2             
iter:   5  22:04:08  -5.57  -3.81  -265.986126    3             
iter:   6  22:05:11  -5.97  -3.98  -265.986215    2             
iter:   7  22:06:15  -6.17  -4.18  -265.986112    2             
iter:   8  22:07:18  -6.95  -4.38  -265.986092    2             
iter:   9  22:08:21  -6.55  -4.45  -265.986043    2             
iter:  10  22:09:24  -7.32  -4.45  -265.986056    2             
iter:  11  22:10:28  -7.71  -4.61  -265.986034    2             

Converged after 11 iterations.

Dipole moment: (32.227098, 25.655790, -0.625858) |e|*Ang

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

Kinetic:       -618.439418
Potential:     +463.883881
External:        +0.000000
XC:            -122.088223
Entropy (-ST):   -0.551229
Local:          +10.933341
--------------------------
Free energy:   -266.261649
Extrapolated:  -265.986034

Fermi level: -2.83287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.10525    0.23460
  0   295     -3.01700    0.21577
  0   296     -2.99313    0.20809
  0   297     -2.86232    0.14328

  1   294     -3.18656    0.24293
  1   295     -3.10787    0.23498
  1   296     -3.06458    0.22757
  1   297     -2.94400    0.18809



Forces in eV/Ang:
  0 Cu   -0.00073    0.00479    0.04045
  1 Cu    0.00385   -0.00333    0.04832
  2 Cu   -0.00573   -0.00305    0.04249
  3 Cu    0.00066   -0.00237    0.05025
  4 Cu    0.00664    0.00605    0.02176
  5 Cu    0.00889    0.02396   -0.01235
  6 Cu   -0.00470    0.00446   -0.00168
  7 Cu    0.00491    0.02031    0.00502
  8 Cu   -0.00789   -0.00622   -0.00557
  9 Cu   -0.01078   -0.00394   -0.02713
 10 Cu   -0.00250   -0.00654   -0.00038
 11 Cu    0.00680   -0.00490   -0.02490
 12 Cu   -0.00263   -0.00624    0.00858
 13 Cu   -0.00882    0.00893   -0.02553
 14 Cu    0.00027    0.00223   -0.15610
 15 Cu    0.00320    0.00843   -0.02556
 16 Cu   -0.00360    0.00441    0.04712
 17 Cu    0.00226    0.00744    0.03561
 18 Cu   -0.00017    0.00332    0.04748
 19 Cu    0.00488   -0.00062    0.04345
 20 Cu    0.00206    0.00077   -0.01932
 21 Cu   -0.01033    0.01636    0.00985
 22 Cu   -0.00302    0.01663   -0.01872
 23 Cu   -0.00128    0.02566   -0.03690
 24 Cu    0.00137    0.00222   -0.00006
 25 Cu   -0.00370   -0.00318    0.00570
 26 Cu   -0.00177   -0.00547   -0.00591
 27 Cu   -0.00286   -0.00726    0.00166
 28 Cu   -0.00095   -0.00197   -0.00096
 29 Cu   -0.00015    0.00810    0.00447
 30 Cu    0.00768    0.00026    0.04471
 31 Cu   -0.00302   -0.00755    0.03033
 32 Cu   -0.00511    0.03654    0.05600
 33 Cu    0.00702    0.01673   -0.01654
 34 Cu    0.00449   -0.00778   -0.00965
 35 Cu   -0.00102    0.00039    0.00427
 36 Cu   -0.00332   -0.00481    0.00879
 37 Cu   -0.00184   -0.00268    0.00376
 38 Cu    0.00499    0.00797    0.04410
 39 Cu   -0.00606   -0.00002    0.04417
 40 Cu   -0.00220    0.01180   -0.02990
 41 Cu    0.01038   -0.03015    0.00769
 42 Cu    0.02439    0.01301   -0.00510
 43 Cu   -0.00035   -0.00219    0.00392
 44 Cu   -0.00491    0.00193   -0.00019
 45 Cu   -0.00459   -0.00293    0.01016
 46 Cu   -0.00650    0.00792    0.00521
 47 Cu   -0.00357    0.00100    0.00172
 48 H     0.01722    0.00575   -0.00491
 49 H     0.00362    0.00610    0.00150
 50 H     0.01837    0.00932    0.02715
 51 H    -0.04689   -0.02848   -0.15331
 52 H    -0.02375    0.02145    0.28980
 53 H     0.02450   -0.00779   -0.00200
 54 H     0.00269    0.00649    0.01384
 55 H    -0.01116   -0.00182    0.03044
 56 H     0.05853   -0.16243   -0.06590
 57 H     0.00200   -0.01667    0.00338
 58 H     0.00209   -0.01605   -0.00530
 59 H    -0.01766   -0.01434    0.00547
 60 H    -0.00026   -0.00232    0.03676
 61 H     0.00228    0.01610   -0.00254
 62 H    -0.00157    0.00936    0.00577
 63 H    -0.00561   -0.02254   -0.05021
 64 H     0.00119   -0.01846   -0.00420
 65 O    -0.00092   -0.00070    0.01474
 66 O     0.01413    0.02511   -0.03087
 67 O     0.00104    0.00228   -0.00249
 68 O    -0.03464    0.06810   -0.13973
 69 O    -0.02632   -0.00251    0.01090
 70 O     0.02492   -0.00798   -0.01786
 71 O     0.04589   -0.00749   -0.03254
 72 O    -0.02921    0.06518    0.03792

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180772    1.506309   14.206194    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457249    3.720110   14.207053    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739798    1.502562   14.210435    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021171    3.719499   14.212752    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317779    4.477872   16.299759    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005139    2.275353   16.396575    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740759    4.452423   16.386338    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460337    2.258500   16.352626    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738038    5.925300   14.224782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023593    8.169696   14.192276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306286    5.944618   14.199796    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590476    8.179949   14.191561    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598107    6.709256   16.286682    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304383    8.938364   16.295522    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027363    6.703336   16.288628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.289660    1.506251   14.217413    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589788    3.720734   14.192049    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160156    4.479021   16.275504    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593849    2.248407   16.284724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170347    5.947662   14.190810    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.454488    8.169965   14.186732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739356    8.920969   16.272981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450812    6.698558   16.287828    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.171792    8.930310   16.274686    ( 0.0000,  0.0000,  0.0000)
  48 H      0.267138    1.242019   20.076235    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172616    2.100585   19.032310    ( 0.0000,  0.0000,  0.0000)
  50 H      5.820521    2.143983   20.822079    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884184    4.134905   19.629214    ( 0.0000,  0.0000,  0.0000)
  52 H      3.899853    3.605249   17.893197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.667762    3.567747   20.077542    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898885    4.713917   19.037706    ( 0.0000,  0.0000,  0.0000)
  55 H      4.481659    1.321015   20.747611    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243702    3.290418   20.002194    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431366    5.883730   20.819557    ( 0.0000,  0.0000,  0.0000)
  58 H      6.713195    6.600121   20.955115    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815407    8.700740   20.049268    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007074    8.753860   19.018615    ( 0.0000,  0.0000,  0.0000)
  61 H      0.614625    7.868373   20.429119    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982783    8.499589   18.981326    ( 0.0000,  0.0000,  0.0000)
  63 H      4.687084    5.593994   20.280337    ( 0.0000,  0.0000,  0.0000)
  64 H      4.558242    7.150344   20.547088    ( 0.0000,  0.0000,  0.0000)
  65 O      7.453747    2.120179   19.983498    ( 0.0000,  0.0000,  0.0000)
  66 O      3.858715    4.028811   19.356028    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102535    8.700458   19.944287    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843392    2.215051   21.028130    ( 0.0000,  0.0000,  0.0000)
  69 O      0.002976    6.750944   21.068492    ( 0.0000,  0.0000,  0.0000)
  70 O      3.834067    8.706943   19.991504    ( 0.0000,  0.0000,  0.0000)
  71 O      1.167040    4.447571   19.954376    ( 0.0000,  0.0000,  0.0000)
  72 O      5.065115    6.335224   20.824645    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:11  -3.62   +inf  -265.992509    3             
iter:   2  22:14:14  -4.84  -3.28  -265.989379    3             
iter:   3  22:15:17  -5.45  -3.38  -265.987712    3             
iter:   4  22:16:20  -4.96  -3.47  -265.986222    3             
iter:   5  22:17:24  -5.43  -3.64  -265.985757    2             
iter:   6  22:18:27  -5.67  -3.82  -265.985674    2             
iter:   7  22:19:30  -5.65  -3.96  -265.985515    2             
iter:   8  22:20:33  -6.91  -4.05  -265.985400    2             
iter:   9  22:21:37  -6.44  -4.24  -265.985301    2             
iter:  10  22:22:40  -6.18  -4.24  -265.985348    2             
iter:  11  22:23:43  -7.15  -4.42  -265.985339    2             
iter:  12  22:24:46  -7.71  -4.50  -265.985323    2             

Converged after 12 iterations.

Dipole moment: (32.513230, 25.693081, -0.642229) |e|*Ang

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

Kinetic:       -618.683335
Potential:     +464.107973
External:        +0.000000
XC:            -122.066550
Entropy (-ST):   -0.550814
Local:          +10.931995
--------------------------
Free energy:   -266.260730
Extrapolated:  -265.985323

Fermi level: -2.84604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.11856    0.23462
  0   295     -3.03006    0.21574
  0   296     -3.00446    0.20745
  0   297     -2.87540    0.14322

  1   294     -3.20142    0.24304
  1   295     -3.12074    0.23494
  1   296     -3.07797    0.22761
  1   297     -2.95730    0.18815



Forces in eV/Ang:
  0 Cu   -0.00102    0.00533    0.04255
  1 Cu    0.00390   -0.00369    0.05002
  2 Cu   -0.00531   -0.00291    0.04374
  3 Cu    0.00072   -0.00280    0.05192
  4 Cu    0.00636    0.00605    0.02512
  5 Cu    0.00877    0.02483   -0.01298
  6 Cu   -0.00547    0.00415   -0.00071
  7 Cu    0.00475    0.02135    0.00490
  8 Cu   -0.00702   -0.00521   -0.00251
  9 Cu   -0.00942   -0.00217   -0.03016
 10 Cu   -0.00186   -0.00540    0.00034
 11 Cu    0.00532   -0.00375   -0.02898
 12 Cu    0.00290   -0.00520    0.00637
 13 Cu   -0.00829    0.01096   -0.01419
 14 Cu    0.00045   -0.02930   -0.08949
 15 Cu   -0.00035    0.00868   -0.01683
 16 Cu   -0.00334    0.00430    0.04871
 17 Cu    0.00249    0.00737    0.03754
 18 Cu   -0.00027    0.00321    0.04949
 19 Cu    0.00516   -0.00069    0.04470
 20 Cu    0.00149    0.00037   -0.02013
 21 Cu   -0.01065    0.01575    0.01036
 22 Cu   -0.00355    0.01768   -0.01760
 23 Cu   -0.00125    0.02331   -0.03287
 24 Cu    0.00075    0.00716    0.00226
 25 Cu   -0.00338   -0.00441    0.00795
 26 Cu   -0.00152   -0.00901   -0.00197
 27 Cu   -0.00222   -0.00632    0.01350
 28 Cu   -0.00270    0.00322    0.00865
 29 Cu   -0.00366    0.00989    0.00380
 30 Cu    0.00757    0.00062    0.04601
 31 Cu   -0.00311   -0.00755    0.03198
 32 Cu   -0.00633    0.03845    0.05555
 33 Cu    0.00679    0.01747   -0.01614
 34 Cu    0.00411   -0.00684   -0.00580
 35 Cu   -0.00119   -0.00394    0.00638
 36 Cu   -0.00458   -0.00420    0.00977
 37 Cu   -0.00155   -0.00142    0.01280
 38 Cu    0.00488    0.00808    0.04528
 39 Cu   -0.00652    0.00010    0.04529
 40 Cu   -0.00242    0.01185   -0.03117
 41 Cu    0.00990   -0.02994    0.00688
 42 Cu    0.02431    0.01245   -0.00507
 43 Cu   -0.00117   -0.00315    0.00607
 44 Cu   -0.00504    0.00657    0.00185
 45 Cu   -0.00395    0.00399    0.01875
 46 Cu   -0.00347    0.00918    0.00518
 47 Cu   -0.00207    0.00556    0.01227
 48 H     0.02077    0.00428   -0.00395
 49 H    -0.00502    0.00652    0.01661
 50 H    -0.00193    0.01927    0.01226
 51 H    -0.00733   -0.04272   -0.10821
 52 H    -0.02276    0.02909    0.17589
 53 H     0.03895    0.00198   -0.00613
 54 H    -0.01360    0.01754   -0.01929
 55 H    -0.01747    0.01096    0.00423
 56 H     0.00518   -0.11031   -0.05970
 57 H    -0.00748    0.00741    0.01147
 58 H    -0.02083   -0.01655   -0.00585
 59 H     0.02085   -0.01964    0.00428
 60 H     0.01625    0.00628   -0.02569
 61 H     0.00007    0.01200   -0.00141
 62 H    -0.00375    0.00359   -0.00429
 63 H     0.04225    0.06946    0.02602
 64 H    -0.03845    0.05329   -0.02605
 65 O     0.00548   -0.00302    0.01135
 66 O     0.03736   -0.03536    0.00644
 67 O     0.00497    0.00635    0.00483
 68 O    -0.01306    0.06069   -0.14797
 69 O     0.01393   -0.02853   -0.00339
 70 O    -0.03923    0.00483    0.06843
 71 O     0.04467   -0.02480   -0.00171
 72 O    -0.04036   -0.12855   -0.02684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180166    1.506782   14.206092    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455604    3.719955   14.205532    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739225    1.502322   14.210960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021649    3.719159   14.211547    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317753    4.479098   16.300982    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000212    2.280267   16.402636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739982    4.458101   16.370866    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460280    2.260809   16.352798    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737551    5.927859   14.222634    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023249    8.170217   14.191868    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305352    5.944906   14.200345    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589723    8.180663   14.190309    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596849    6.710261   16.285893    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302716    8.940043   16.294752    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027549    6.706149   16.289967    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288013    1.506989   14.218042    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588812    3.721623   14.192272    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157491    4.480003   16.275678    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592466    2.249166   16.284069    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169951    5.948170   14.190931    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453509    8.170489   14.186237    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738007    8.920572   16.272849    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448488    6.700624   16.288818    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170600    8.931347   16.274142    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268555    1.243388   20.075943    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175670    2.101014   19.030180    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823616    2.138923   20.834445    ( 0.0000,  0.0000,  0.0000)
  51 H      2.883473    4.128908   19.607663    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911038    3.562720   17.860219    ( 0.0000,  0.0000,  0.0000)
  53 H      0.667753    3.568311   20.078080    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896540    4.716723   19.039745    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485946    1.314161   20.763618    ( 0.0000,  0.0000,  0.0000)
  56 H      4.245163    3.288310   19.987707    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430145    5.883475   20.822009    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710287    6.597596   20.953844    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815828    8.699665   20.049818    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005859    8.751266   19.016776    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613448    7.869178   20.430230    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982344    8.500915   18.983078    ( 0.0000,  0.0000,  0.0000)
  63 H      4.685491    5.592258   20.279995    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553308    7.148137   20.544832    ( 0.0000,  0.0000,  0.0000)
  65 O      7.454320    2.120477   19.982026    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863264    4.030958   19.350937    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102284    8.700983   19.946209    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845011    2.214259   21.025958    ( 0.0000,  0.0000,  0.0000)
  69 O      0.001179    6.749343   21.068224    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832120    8.702535   19.992850    ( 0.0000,  0.0000,  0.0000)
  71 O      1.169935    4.445625   19.954592    ( 0.0000,  0.0000,  0.0000)
  72 O      5.060812    6.326941   20.822444    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:48  -3.42   +inf  -265.992918    3             
iter:   2  22:27:51  -4.72  -3.23  -265.989151    3             
iter:   3  22:28:54  -4.90  -3.30  -265.988570    3             
iter:   4  22:29:58  -4.70  -3.28  -265.985094    3             
iter:   5  22:31:01  -5.17  -3.48  -265.984084    3             
iter:   6  22:32:04  -5.39  -3.66  -265.983741    2             
iter:   7  22:33:08  -5.58  -3.91  -265.983487    2             
iter:   8  22:34:11  -6.10  -3.94  -265.983208    2             
iter:   9  22:35:14  -5.92  -4.09  -265.983272    2             
iter:  10  22:36:17  -7.04  -4.32  -265.983202    2             
iter:  11  22:37:21  -6.64  -4.43  -265.983234    2             
iter:  12  22:38:24  -7.23  -4.53  -265.983205    2             
iter:  13  22:39:27  -7.23  -4.72  -265.983201    2             
iter:  14  22:40:31  -7.83  -4.74  -265.983179    2             

Converged after 14 iterations.

Dipole moment: (32.762545, 25.672341, -0.667582) |e|*Ang

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

Kinetic:       -618.043563
Potential:     +463.579959
External:        +0.000000
XC:            -122.177745
Entropy (-ST):   -0.550444
Local:          +10.933392
--------------------------
Free energy:   -266.258400
Extrapolated:  -265.983179

Fermi level: -2.86828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14077    0.23462
  0   295     -3.05226    0.21573
  0   296     -3.02393    0.20646
  0   297     -2.89752    0.14314

  1   294     -3.22686    0.24326
  1   295     -3.14235    0.23485
  1   296     -3.10022    0.22762
  1   297     -2.97972    0.18823



Forces in eV/Ang:
  0 Cu   -0.00106    0.00592    0.04235
  1 Cu    0.00438   -0.00372    0.04913
  2 Cu   -0.00524   -0.00277    0.04329
  3 Cu    0.00054   -0.00280    0.05111
  4 Cu    0.00597    0.00391    0.02266
  5 Cu    0.00721    0.02589   -0.01460
  6 Cu   -0.00364    0.00269   -0.00327
  7 Cu    0.00562    0.02232    0.00331
  8 Cu   -0.00761   -0.00573   -0.00276
  9 Cu   -0.00843    0.00142   -0.03289
 10 Cu   -0.00276   -0.00428   -0.00518
 11 Cu    0.00316   -0.00007   -0.03328
 12 Cu    0.00017   -0.00412   -0.00130
 13 Cu   -0.01585    0.02173    0.00368
 14 Cu    0.00537   -0.06935   -0.00703
 15 Cu    0.00536    0.01210   -0.00661
 16 Cu   -0.00284    0.00408    0.04757
 17 Cu    0.00248    0.00697    0.03755
 18 Cu   -0.00022    0.00296    0.04750
 19 Cu    0.00595   -0.00125    0.04250
 20 Cu    0.00082    0.00043   -0.02041
 21 Cu   -0.00910    0.01651    0.00520
 22 Cu   -0.00419    0.01817   -0.01615
 23 Cu   -0.00202    0.01822   -0.02429
 24 Cu    0.00102    0.01073    0.00093
 25 Cu   -0.00274   -0.00248    0.00631
 26 Cu   -0.00080   -0.00966    0.00212
 27 Cu   -0.00187   -0.00147    0.01280
 28 Cu   -0.00192    0.00718    0.00646
 29 Cu   -0.00783    0.00733   -0.00946
 30 Cu    0.00757    0.00092    0.04545
 31 Cu   -0.00339   -0.00709    0.03117
 32 Cu   -0.00751    0.04025    0.05667
 33 Cu    0.00385    0.01697   -0.01820
 34 Cu    0.00698   -0.00777   -0.00635
 35 Cu    0.00029   -0.00865    0.00126
 36 Cu   -0.00260   -0.00138   -0.00209
 37 Cu   -0.00346   -0.00159    0.01133
 38 Cu    0.00438    0.00809    0.04369
 39 Cu   -0.00724   -0.00026    0.04338
 40 Cu   -0.00295    0.01241   -0.03201
 41 Cu    0.00950   -0.02761    0.00461
 42 Cu    0.02216    0.01330   -0.01001
 43 Cu   -0.00143   -0.00189    0.00523
 44 Cu   -0.00623    0.01063    0.00105
 45 Cu   -0.00313    0.01139    0.01673
 46 Cu    0.00124    0.00859   -0.00963
 47 Cu   -0.00327    0.00803    0.00712
 48 H     0.02362    0.00166   -0.00371
 49 H    -0.01441    0.00549    0.02839
 50 H     0.01016    0.02400   -0.01295
 51 H     0.06316   -0.05557   -0.03874
 52 H    -0.01110    0.02629    0.00707
 53 H     0.03309   -0.01834   -0.00694
 54 H    -0.00722    0.00198    0.03186
 55 H    -0.01131    0.03812   -0.01625
 56 H    -0.03158   -0.07195   -0.00823
 57 H     0.02009   -0.04495   -0.00215
 58 H     0.01800   -0.01926    0.00089
 59 H    -0.05495   -0.02606    0.01424
 60 H    -0.00568    0.00331    0.12386
 61 H     0.00398    0.00922   -0.00257
 62 H    -0.00403    0.00150    0.00319
 63 H    -0.08029   -0.16808   -0.13959
 64 H     0.06292   -0.11962    0.03149
 65 O     0.03026   -0.00121    0.01813
 66 O    -0.00428   -0.04855    0.00796
 67 O    -0.00527   -0.00054   -0.00463
 68 O    -0.01542   -0.00575   -0.04200
 69 O    -0.06059    0.01958    0.00675
 70 O     0.07101    0.00182   -0.08461
 71 O     0.02670    0.02607   -0.06321
 72 O    -0.02281    0.30470    0.09922

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180094    1.506729   14.206075    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455515    3.719975   14.205178    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739195    1.502281   14.210906    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021682    3.719163   14.211184    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317771    4.479074   16.300949    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000007    2.280556   16.402768    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740041    4.457371   16.370889    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460353    2.260971   16.352778    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737529    5.928049   14.222391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023260    8.170342   14.191874    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305320    5.944883   14.200414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589715    8.180562   14.190330    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596827    6.710265   16.286026    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302687    8.940143   16.294816    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027468    6.706248   16.289854    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288073    1.506916   14.217993    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588812    3.721528   14.192283    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157447    4.480005   16.275633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592429    2.249157   16.284181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169936    5.948154   14.190986    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453439    8.170613   14.186243    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737972    8.920700   16.273016    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448497    6.700732   16.288697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170567    8.931451   16.274213    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268831    1.243394   20.075898    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175487    2.101059   19.030510    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823755    2.139115   20.834367    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884224    4.128369   19.607427    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910996    3.562472   17.859376    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668075    3.568117   20.078016    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896431    4.716746   19.040100    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485868    1.314527   20.763491    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244744    3.287754   19.987700    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430365    5.882994   20.821988    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710483    6.597403   20.953854    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815220    8.699377   20.049973    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005787    8.751299   19.018123    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613471    7.869243   20.430224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982291    8.500909   18.983122    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684579    5.590368   20.278545    ( 0.0000,  0.0000,  0.0000)
  64 H      4.554011    7.146815   20.545196    ( 0.0000,  0.0000,  0.0000)
  65 O      7.454681    2.120459   19.982211    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863257    4.030624   19.351268    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102220    8.700963   19.946159    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844913    2.214073   21.025702    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000523    6.749585   21.068287    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832881    8.702527   19.991915    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170127    4.445944   19.953928    ( 0.0000,  0.0000,  0.0000)
  72 O      5.060625    6.330264   20.823498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:11  -5.07   +inf  -265.985462    2             
iter:   2  22:43:15  -6.09  -3.87  -265.985195    2             
iter:   3  22:44:18  -6.54  -3.92  -265.985089    2             
iter:   4  22:45:21  -5.43  -4.05  -265.984995    2             
iter:   5  22:46:24  -6.19  -4.22  -265.984745    2             
iter:   6  22:47:28  -6.58  -4.53  -265.984743    2             
iter:   7  22:48:31  -7.23  -4.66  -265.984751    2             
iter:   8  22:49:34  -7.76  -4.87  -265.984756    2             

Converged after 8 iterations.

Dipole moment: (32.815566, 25.656078, -0.669606) |e|*Ang

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

Kinetic:       -618.031114
Potential:     +463.580093
External:        +0.000000
XC:            -122.192880
Entropy (-ST):   -0.550372
Local:          +10.934331
--------------------------
Free energy:   -266.259942
Extrapolated:  -265.984756

Fermi level: -2.86969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14222    0.23463
  0   295     -3.05358    0.21570
  0   296     -3.02523    0.20642
  0   297     -2.89896    0.14316

  1   294     -3.22853    0.24328
  1   295     -3.14376    0.23485
  1   296     -3.10162    0.22762
  1   297     -2.98113    0.18824



Forces in eV/Ang:
  0 Cu   -0.00128    0.00602    0.04316
  1 Cu    0.00454   -0.00425    0.04941
  2 Cu   -0.00523   -0.00267    0.04374
  3 Cu    0.00018   -0.00335    0.05162
  4 Cu    0.00562    0.00373    0.02289
  5 Cu    0.00709    0.02564   -0.01457
  6 Cu   -0.00362    0.00267   -0.00308
  7 Cu    0.00529    0.02211    0.00356
  8 Cu   -0.00608   -0.00502   -0.00091
  9 Cu   -0.00716    0.00150   -0.03099
 10 Cu   -0.00183   -0.00415   -0.00327
 11 Cu    0.00270   -0.00050   -0.03182
 12 Cu    0.00111   -0.00291   -0.00153
 13 Cu   -0.01182    0.01540    0.00516
 14 Cu    0.00317   -0.05818   -0.00627
 15 Cu    0.00115    0.00784   -0.00639
 16 Cu   -0.00267    0.00406    0.04824
 17 Cu    0.00262    0.00739    0.03843
 18 Cu   -0.00040    0.00316    0.04834
 19 Cu    0.00592   -0.00086    0.04349
 20 Cu    0.00114   -0.00008   -0.01995
 21 Cu   -0.00915    0.01741    0.00548
 22 Cu   -0.00409    0.01899   -0.01516
 23 Cu   -0.00197    0.01618   -0.02138
 24 Cu    0.00017    0.01104    0.00275
 25 Cu   -0.00286   -0.00239    0.00573
 26 Cu   -0.00104   -0.00983    0.00247
 27 Cu   -0.00185   -0.00037    0.01346
 28 Cu   -0.00366    0.00884    0.00740
 29 Cu   -0.00937    0.00718   -0.00769
 30 Cu    0.00780    0.00099    0.04574
 31 Cu   -0.00319   -0.00763    0.03162
 32 Cu   -0.00708    0.03948    0.05597
 33 Cu    0.00410    0.01676   -0.01851
 34 Cu    0.00441   -0.00658   -0.00318
 35 Cu   -0.00056   -0.00829    0.00201
 36 Cu   -0.00177   -0.00089   -0.00232
 37 Cu   -0.00383   -0.00312    0.01176
 38 Cu    0.00440    0.00802    0.04447
 39 Cu   -0.00736    0.00021    0.04440
 40 Cu   -0.00304    0.01209   -0.03151
 41 Cu    0.00920   -0.02757    0.00484
 42 Cu    0.02204    0.01410   -0.00989
 43 Cu   -0.00136   -0.00144    0.00454
 44 Cu   -0.00515    0.01047    0.00201
 45 Cu   -0.00249    0.01103    0.01533
 46 Cu    0.00283    0.00691   -0.00767
 47 Cu   -0.00232    0.00875    0.00841
 48 H     0.02502   -0.00103   -0.00281
 49 H    -0.01493    0.00536    0.02981
 50 H     0.00168    0.02360   -0.01388
 51 H     0.03725   -0.05001   -0.02763
 52 H    -0.01052    0.02529    0.00326
 53 H     0.04036   -0.00453   -0.00990
 54 H    -0.01747    0.01246   -0.00416
 55 H    -0.01750    0.01938   -0.02535
 56 H    -0.02846   -0.07386   -0.00224
 57 H     0.00304   -0.01029    0.00700
 58 H    -0.00789   -0.01762   -0.00088
 59 H    -0.00393   -0.02512    0.00848
 60 H     0.01171    0.00919    0.02811
 61 H     0.00173    0.00844   -0.00181
 62 H    -0.00417    0.00009   -0.00091
 63 H     0.00537    0.00506   -0.01189
 64 H    -0.01205    0.00873   -0.00933
 65 O     0.02710    0.00387    0.01683
 66 O     0.02044   -0.04573   -0.00241
 67 O     0.00041    0.00072    0.00016
 68 O    -0.00354    0.01575   -0.03812
 69 O    -0.01244   -0.01411   -0.00163
 70 O    -0.00248    0.00760    0.01300
 71 O     0.02923    0.00354   -0.02210
 72 O    -0.03567   -0.00141    0.00937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180081    1.506718   14.206076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455496    3.719980   14.205094    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739190    1.502271   14.210898    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021688    3.719163   14.211097    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317778    4.479071   16.300940    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999966    2.280612   16.402806    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740049    4.457219   16.370898    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460359    2.261000   16.352774    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737524    5.928091   14.222339    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023260    8.170374   14.191880    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305312    5.944878   14.200430    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589712    8.180537   14.190336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596822    6.710270   16.286061    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302675    8.940173   16.294834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027444    6.706272   16.289830    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288081    1.506901   14.217990    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588810    3.721506   14.192288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157439    4.480007   16.275620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592418    2.249151   16.284210    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169932    5.948151   14.190998    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453425    8.170644   14.186247    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737965    8.920732   16.273054    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448504    6.700755   16.288672    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170562    8.931479   16.274234    ( 0.0000,  0.0000,  0.0000)
  48 H      0.268904    1.243389   20.075889    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175439    2.101069   19.030596    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823768    2.139161   20.834346    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884342    4.128251   19.607401    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910989    3.562400   17.859140    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668175    3.568106   20.077992    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896375    4.716780   19.040091    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485833    1.314567   20.763435    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244646    3.287614   19.987716    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430374    5.882969   20.822008    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710460    6.597360   20.953852    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815207    8.699308   20.049996    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005816    8.751324   19.018199    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613470    7.869256   20.430224    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982278    8.500903   18.983122    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684584    5.590367   20.278532    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553983    7.146834   20.545176    ( 0.0000,  0.0000,  0.0000)
  65 O      7.454764    2.120468   19.982254    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863323    4.030551   19.351326    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102220    8.700961   19.946160    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844921    2.214083   21.025651    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000491    6.749554   21.068280    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832871    8.702540   19.991947    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170181    4.445963   19.953874    ( 0.0000,  0.0000,  0.0000)
  72 O      5.060544    6.330260   20.823516    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -5.94   +inf  -265.985173    2             
iter:   2  22:58:32  -5.93  -3.93  -265.985116    2             
iter:   3  22:59:35  -6.67  -4.07  -265.984825    2             
iter:   4  23:00:38  -6.92  -4.67  -265.984820    2             
iter:   5  23:01:42  -7.94  -5.02  -265.984831    2             

Converged after 5 iterations.

Dipole moment: (32.819188, 25.652100, -0.669454) |e|*Ang

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

Kinetic:       -617.942354
Potential:     +463.502865
External:        +0.000000
XC:            -122.203337
Entropy (-ST):   -0.550386
Local:          +10.933188
--------------------------
Free energy:   -266.260024
Extrapolated:  -265.984831

Fermi level: -2.86960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14209    0.23462
  0   295     -3.05348    0.21570
  0   296     -3.02513    0.20642
  0   297     -2.89889    0.14318

  1   294     -3.22850    0.24328
  1   295     -3.14364    0.23484
  1   296     -3.10150    0.22761
  1   297     -2.98104    0.18824



Forces in eV/Ang:
  0 Cu   -0.00129    0.00603    0.04273
  1 Cu    0.00440   -0.00399    0.04920
  2 Cu   -0.00516   -0.00269    0.04341
  3 Cu    0.00032   -0.00313    0.05132
  4 Cu    0.00571    0.00409    0.02310
  5 Cu    0.00737    0.02597   -0.01442
  6 Cu   -0.00394    0.00294   -0.00271
  7 Cu    0.00509    0.02249    0.00373
  8 Cu   -0.00623   -0.00429   -0.00149
  9 Cu   -0.00722    0.00194   -0.03102
 10 Cu   -0.00194   -0.00349   -0.00477
 11 Cu    0.00290    0.00020   -0.03161
 12 Cu    0.00131   -0.00252   -0.00361
 13 Cu   -0.01200    0.01807    0.00460
 14 Cu    0.00312   -0.05749   -0.00858
 15 Cu    0.00142    0.01044   -0.00676
 16 Cu   -0.00276    0.00412    0.04796
 17 Cu    0.00263    0.00715    0.03807
 18 Cu   -0.00038    0.00308    0.04823
 19 Cu    0.00589   -0.00111    0.04319
 20 Cu    0.00082   -0.00037   -0.01975
 21 Cu   -0.00942    0.01698    0.00587
 22 Cu   -0.00416    0.01863   -0.01482
 23 Cu   -0.00179    0.01542   -0.02127
 24 Cu   -0.00005    0.01012    0.00185
 25 Cu   -0.00293   -0.00310    0.00628
 26 Cu   -0.00107   -0.01005    0.00238
 27 Cu   -0.00185   -0.00272    0.01146
 28 Cu   -0.00335    0.00778    0.00557
 29 Cu   -0.00895    0.00520   -0.00986
 30 Cu    0.00773    0.00099    0.04541
 31 Cu   -0.00320   -0.00736    0.03126
 32 Cu   -0.00718    0.03979    0.05631
 33 Cu    0.00437    0.01711   -0.01816
 34 Cu    0.00465   -0.00576   -0.00406
 35 Cu   -0.00066   -0.00765    0.00231
 36 Cu   -0.00230   -0.00023   -0.00227
 37 Cu   -0.00371   -0.00069    0.00900
 38 Cu    0.00447    0.00808    0.04411
 39 Cu   -0.00732   -0.00004    0.04407
 40 Cu   -0.00275    0.01176   -0.03143
 41 Cu    0.00924   -0.02783    0.00511
 42 Cu    0.02237    0.01369   -0.00960
 43 Cu   -0.00144   -0.00209    0.00485
 44 Cu   -0.00487    0.00975    0.00142
 45 Cu   -0.00241    0.00999    0.01451
 46 Cu    0.00247    0.00491   -0.00921
 47 Cu   -0.00271    0.00783    0.00533
 48 H     0.02475   -0.00109   -0.00286
 49 H    -0.01481    0.00524    0.02982
 50 H     0.00109    0.02266   -0.01419
 51 H     0.03492   -0.04995   -0.02760
 52 H    -0.01070    0.02420    0.00178
 53 H     0.04082   -0.00414   -0.01040
 54 H    -0.01722    0.01204   -0.00506
 55 H    -0.01677    0.01873   -0.02584
 56 H    -0.02826   -0.07469   -0.00216
 57 H     0.00295   -0.00922    0.00716
 58 H    -0.00955   -0.01623   -0.00100
 59 H    -0.00365   -0.02471    0.00827
 60 H     0.01209    0.00941    0.02516
 61 H     0.00079    0.00810   -0.00157
 62 H    -0.00434    0.00009   -0.00077
 63 H     0.00648    0.00682   -0.01007
 64 H    -0.01204    0.00981   -0.00997
 65 O     0.02610    0.00419    0.01601
 66 O     0.01375   -0.04945   -0.00173
 67 O    -0.00235    0.00038    0.00044
 68 O    -0.00475    0.01586   -0.04014
 69 O    -0.01112   -0.01434   -0.00106
 70 O    -0.00239    0.00434    0.01862
 71 O     0.03071   -0.00019   -0.02157
 72 O    -0.03455   -0.01306    0.00710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180054    1.506698   14.206076    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455459    3.719992   14.204927    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739180    1.502253   14.210877    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021703    3.719165   14.210924    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317793    4.479068   16.300916    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999884    2.280731   16.402881    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740066    4.456916   16.370910    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460374    2.261065   16.352766    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737514    5.928172   14.222235    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023261    8.170436   14.191891    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305295    5.944865   14.200463    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589706    8.180485   14.190348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596811    6.710271   16.286125    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302652    8.940229   16.294865    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027397    6.706315   16.289777    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288098    1.506874   14.217981    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588805    3.721462   14.192299    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157420    4.480013   16.275596    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592398    2.249145   16.284259    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169925    5.948143   14.191023    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453397    8.170703   14.186253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737951    8.920791   16.273127    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448516    6.700794   16.288617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170550    8.931532   16.274267    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269049    1.243377   20.075871    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175344    2.101090   19.030768    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823790    2.139250   20.834303    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884571    4.128014   19.607349    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910973    3.562254   17.858665    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668376    3.568085   20.077943    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896264    4.716847   19.040069    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485764    1.314644   20.763322    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244451    3.287329   19.987747    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430390    5.882922   20.822048    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710411    6.597277   20.953847    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815182    8.699170   20.050042    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005876    8.751373   19.018342    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613466    7.869282   20.430226    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982250    8.500891   18.983123    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684598    5.590370   20.278511    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553925    7.146875   20.545134    ( 0.0000,  0.0000,  0.0000)
  65 O      7.454926    2.120487   19.982339    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863436    4.030393   19.351444    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102210    8.700956   19.946162    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844935    2.214104   21.025544    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000431    6.749490   21.068267    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832852    8.702557   19.992027    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170293    4.445990   19.953769    ( 0.0000,  0.0000,  0.0000)
  72 O      5.060385    6.330216   20.823545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:22  -6.44   +inf  -265.985073    2             
iter:   2  23:04:25  -6.49  -4.23  -265.985093    2             
iter:   3  23:05:29  -7.41  -4.29  -265.985003    2             

Converged after 3 iterations.

Dipole moment: (32.827266, 25.646079, -0.670497) |e|*Ang

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

Kinetic:       -617.948261
Potential:     +463.509601
External:        +0.000000
XC:            -122.205648
Entropy (-ST):   -0.550376
Local:          +10.934493
--------------------------
Free energy:   -266.260191
Extrapolated:  -265.985003

Fermi level: -2.87044

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14302    0.23463
  0   295     -3.05429    0.21569
  0   296     -3.02590    0.20639
  0   297     -2.89972    0.14317

  1   294     -3.22944    0.24329
  1   295     -3.14451    0.23485
  1   296     -3.10233    0.22761
  1   297     -2.98184    0.18822



Forces in eV/Ang:
  0 Cu   -0.00103    0.00577    0.04300
  1 Cu    0.00386   -0.00344    0.05004
  2 Cu   -0.00463   -0.00308    0.04362
  3 Cu    0.00112   -0.00253    0.05198
  4 Cu    0.00603    0.00403    0.02209
  5 Cu    0.00806    0.02696   -0.01462
  6 Cu   -0.00430    0.00292   -0.00302
  7 Cu    0.00486    0.02345    0.00348
  8 Cu   -0.00645   -0.00348   -0.00071
  9 Cu   -0.00798    0.00022   -0.03077
 10 Cu   -0.00199   -0.00318   -0.00479
 11 Cu    0.00333   -0.00155   -0.03243
 12 Cu    0.00244   -0.00394   -0.00067
 13 Cu   -0.01113    0.01552    0.00704
 14 Cu    0.00228   -0.05571   -0.00662
 15 Cu   -0.00010    0.00810   -0.00437
 16 Cu   -0.00336    0.00445    0.04842
 17 Cu    0.00247    0.00652    0.03800
 18 Cu   -0.00021    0.00329    0.04848
 19 Cu    0.00549   -0.00163    0.04307
 20 Cu    0.00019   -0.00044   -0.02063
 21 Cu   -0.00953    0.01613    0.00397
 22 Cu   -0.00433    0.01760   -0.01558
 23 Cu   -0.00206    0.01455   -0.02217
 24 Cu    0.00001    0.01120    0.00167
 25 Cu   -0.00206   -0.00316    0.00448
 26 Cu   -0.00114   -0.00793    0.00296
 27 Cu   -0.00138   -0.00058    0.01377
 28 Cu   -0.00214    0.00863    0.00752
 29 Cu   -0.00802    0.00681   -0.00691
 30 Cu    0.00694    0.00065    0.04585
 31 Cu   -0.00345   -0.00674    0.03208
 32 Cu   -0.00763    0.04062    0.05669
 33 Cu    0.00439    0.01729   -0.01821
 34 Cu    0.00498   -0.00529   -0.00391
 35 Cu   -0.00015   -0.00879    0.00132
 36 Cu   -0.00287   -0.00202   -0.00054
 37 Cu   -0.00260   -0.00237    0.01134
 38 Cu    0.00490    0.00849    0.04443
 39 Cu   -0.00676   -0.00063    0.04371
 40 Cu   -0.00246    0.01151   -0.03234
 41 Cu    0.00955   -0.02762    0.00369
 42 Cu    0.02264    0.01286   -0.01133
 43 Cu   -0.00187   -0.00256    0.00378
 44 Cu   -0.00467    0.01077    0.00176
 45 Cu   -0.00312    0.01083    0.01560
 46 Cu    0.00131    0.00675   -0.00619
 47 Cu   -0.00305    0.00902    0.00846
 48 H     0.02570   -0.00098   -0.00271
 49 H    -0.01547    0.00553    0.03025
 50 H     0.00117    0.02321   -0.01451
 51 H     0.03195   -0.05006   -0.02626
 52 H    -0.01029    0.02196    0.00058
 53 H     0.04185   -0.00411   -0.01059
 54 H    -0.01769    0.01235   -0.00473
 55 H    -0.01703    0.01855   -0.02657
 56 H    -0.02731   -0.07628   -0.00055
 57 H     0.00279   -0.00951    0.00750
 58 H    -0.00939   -0.01711   -0.00079
 59 H    -0.00360   -0.02508    0.00839
 60 H     0.01240    0.01003    0.02454
 61 H     0.00093    0.00809   -0.00153
 62 H    -0.00437    0.00012   -0.00057
 63 H     0.00461    0.00351   -0.01196
 64 H    -0.01208    0.00810   -0.00963
 65 O     0.02436    0.00779    0.01342
 66 O     0.00603   -0.04725    0.00490
 67 O    -0.00224   -0.00059    0.00122
 68 O    -0.00568    0.01958   -0.04159
 69 O    -0.01025   -0.01730    0.00046
 70 O    -0.00133    0.00390    0.01721
 71 O     0.02958   -0.00185   -0.01938
 72 O    -0.03510   -0.01404    0.00804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.180011    1.506672   14.206078    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455399    3.720005   14.204677    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739164    1.502228   14.210843    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021726    3.719163   14.210662    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317820    4.479058   16.300886    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999763    2.280905   16.403000    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740089    4.456468   16.370931    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460391    2.261160   16.352760    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737499    5.928290   14.222075    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023261    8.170531   14.191904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305272    5.944844   14.200508    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589697    8.180414   14.190369    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596796    6.710277   16.286226    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302623    8.940315   16.294916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027329    6.706383   16.289703    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288125    1.506836   14.217967    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588799    3.721394   14.192311    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157388    4.480017   16.275565    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592372    2.249135   16.284338    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169912    5.948130   14.191057    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453355    8.170795   14.186263    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737928    8.920882   16.273240    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448530    6.700856   16.288542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170529    8.931615   16.274323    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269269    1.243360   20.075844    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175199    2.101122   19.031028    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823823    2.139385   20.834236    ( 0.0000,  0.0000,  0.0000)
  51 H      2.884902    4.127656   19.607272    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910949    3.562032   17.857957    ( 0.0000,  0.0000,  0.0000)
  53 H      0.668683    3.568055   20.077867    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896097    4.716949   19.040037    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485661    1.314760   20.763148    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244163    3.286892   19.987799    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430414    5.882853   20.822110    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710334    6.597152   20.953840    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815145    8.698962   20.050110    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005967    8.751450   19.018551    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613459    7.869322   20.430230    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982208    8.500875   18.983124    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684615    5.590368   20.278475    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553839    7.146933   20.545070    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455163    2.120528   19.982456    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863569    4.030156   19.351641    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102192    8.700946   19.946167    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844950    2.214150   21.025373    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000346    6.749383   21.068253    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832826    8.702576   19.992153    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170461    4.446019   19.953618    ( 0.0000,  0.0000,  0.0000)
  72 O      5.060144    6.330130   20.823589    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:10:29  -5.87   +inf  -265.985420    2             
iter:   2  23:11:32  -6.43  -4.15  -265.985364    2             
iter:   3  23:12:36  -7.03  -4.30  -265.985255    2             
iter:   4  23:13:39  -6.78  -4.63  -265.985234    2             
iter:   5  23:14:42  -7.75  -4.98  -265.985243    2             

Converged after 5 iterations.

Dipole moment: (32.837762, 25.634796, -0.670866) |e|*Ang

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

Kinetic:       -617.913300
Potential:     +463.483329
External:        +0.000000
XC:            -122.214452
Entropy (-ST):   -0.550367
Local:          +10.934364
--------------------------
Free energy:   -266.260426
Extrapolated:  -265.985243

Fermi level: -2.87065

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14319    0.23463
  0   295     -3.05452    0.21570
  0   296     -3.02607    0.20638
  0   297     -2.89992    0.14316

  1   294     -3.22979    0.24330
  1   295     -3.14468    0.23484
  1   296     -3.10254    0.22761
  1   297     -2.98206    0.18822



Forces in eV/Ang:
  0 Cu   -0.00116    0.00559    0.04326
  1 Cu    0.00400   -0.00400    0.04996
  2 Cu   -0.00481   -0.00330    0.04389
  3 Cu    0.00086   -0.00310    0.05194
  4 Cu    0.00596    0.00356    0.02225
  5 Cu    0.00786    0.02600   -0.01442
  6 Cu   -0.00392    0.00262   -0.00290
  7 Cu    0.00493    0.02251    0.00375
  8 Cu   -0.00631   -0.00393   -0.00075
  9 Cu   -0.00720    0.00185   -0.02864
 10 Cu   -0.00168   -0.00341   -0.00487
 11 Cu    0.00301    0.00007   -0.03001
 12 Cu    0.00192   -0.00157   -0.00330
 13 Cu   -0.00917    0.01497    0.00334
 14 Cu    0.00178   -0.04852   -0.01045
 15 Cu   -0.00145    0.00847   -0.00755
 16 Cu   -0.00307    0.00471    0.04851
 17 Cu    0.00257    0.00704    0.03848
 18 Cu   -0.00031    0.00357    0.04845
 19 Cu    0.00567   -0.00110    0.04349
 20 Cu    0.00039   -0.00043   -0.01973
 21 Cu   -0.00922    0.01737    0.00465
 22 Cu   -0.00434    0.01866   -0.01474
 23 Cu   -0.00182    0.01403   -0.01872
 24 Cu   -0.00007    0.00964    0.00206
 25 Cu   -0.00272   -0.00266    0.00594
 26 Cu   -0.00128   -0.00891    0.00305
 27 Cu   -0.00167   -0.00173    0.01187
 28 Cu   -0.00270    0.00699    0.00552
 29 Cu   -0.00895    0.00482   -0.00852
 30 Cu    0.00724    0.00041    0.04611
 31 Cu   -0.00333   -0.00731    0.03195
 32 Cu   -0.00752    0.03960    0.05700
 33 Cu    0.00408    0.01694   -0.01830
 34 Cu    0.00448   -0.00543   -0.00337
 35 Cu   -0.00061   -0.00753    0.00238
 36 Cu   -0.00224    0.00027   -0.00231
 37 Cu   -0.00312   -0.00125    0.00861
 38 Cu    0.00471    0.00875    0.04450
 39 Cu   -0.00705   -0.00006    0.04417
 40 Cu   -0.00262    0.01158   -0.03155
 41 Cu    0.00946   -0.02729    0.00449
 42 Cu    0.02231    0.01411   -0.01085
 43 Cu   -0.00145   -0.00191    0.00500
 44 Cu   -0.00444    0.00921    0.00193
 45 Cu   -0.00258    0.00815    0.01325
 46 Cu    0.00256    0.00435   -0.00781
 47 Cu   -0.00308    0.00707    0.00582
 48 H     0.02466   -0.00013   -0.00267
 49 H    -0.01532    0.00541    0.02941
 50 H     0.00119    0.02210   -0.01436
 51 H     0.02405   -0.04724   -0.02508
 52 H    -0.00956    0.02063   -0.00066
 53 H     0.04134   -0.00349   -0.01075
 54 H    -0.01719    0.01223   -0.00438
 55 H    -0.01575    0.01723   -0.02587
 56 H    -0.02397   -0.07601    0.00020
 57 H     0.00248   -0.00971    0.00718
 58 H    -0.00986   -0.01715   -0.00087
 59 H    -0.00328   -0.02479    0.00816
 60 H     0.01261    0.00976    0.02167
 61 H     0.00018    0.00728   -0.00124
 62 H    -0.00444   -0.00004   -0.00026
 63 H     0.00215    0.00001   -0.01484
 64 H    -0.01057    0.00522   -0.00887
 65 O     0.02459    0.00498    0.01497
 66 O     0.01579   -0.04383   -0.00245
 67 O    -0.00201   -0.00069   -0.00003
 68 O    -0.00498    0.01718   -0.03708
 69 O    -0.01035   -0.01480   -0.00079
 70 O    -0.00236    0.00326    0.02069
 71 O     0.02862   -0.00077   -0.02018
 72 O    -0.03250   -0.00389    0.01024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179954    1.506637   14.206081    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455321    3.720025   14.204351    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739144    1.502196   14.210796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021758    3.719164   14.210318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317856    4.479050   16.300842    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999612    2.281132   16.403148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740116    4.455899   16.370944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460405    2.261285   16.352744    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737479    5.928444   14.221871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023261    8.170653   14.191922    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305241    5.944817   14.200569    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589685    8.180320   14.190397    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596777    6.710282   16.286357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302584    8.940424   16.294979    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027238    6.706466   16.289602    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288160    1.506786   14.217948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588791    3.721305   14.192331    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157347    4.480026   16.275522    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592337    2.249125   16.284436    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169896    5.948112   14.191106    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453302    8.170912   14.186277    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737898    8.920994   16.273384    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448551    6.700932   16.288441    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170501    8.931720   16.274392    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269562    1.243341   20.075809    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175005    2.101165   19.031373    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823867    2.139563   20.834145    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885306    4.127186   19.607173    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910919    3.561738   17.857019    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669094    3.568018   20.077764    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895874    4.717084   19.039994    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485526    1.314910   20.762916    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243793    3.286299   19.987872    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430444    5.882759   20.822193    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710229    6.596983   20.953830    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815097    8.698685   20.050201    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006092    8.751553   19.018816    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613447    7.869372   20.430235    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982151    8.500852   18.983128    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684626    5.590347   20.278412    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553729    7.146998   20.544988    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455475    2.120582   19.982612    ( 0.0000,  0.0000,  0.0000)
  66 O      3.863759    4.029848   19.351887    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102167    8.700929   19.946173    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844967    2.214213   21.025151    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000235    6.749242   21.068234    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832790    8.702597   19.992335    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170683    4.446053   19.953418    ( 0.0000,  0.0000,  0.0000)
  72 O      5.059831    6.330038   20.823655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:17:25  -5.82   +inf  -265.985795    3             
iter:   2  23:18:29  -6.14  -4.03  -265.985748    2             
iter:   3  23:19:32  -6.93  -4.14  -265.985564    2             
iter:   4  23:20:35  -6.92  -4.62  -265.985546    2             
iter:   5  23:21:38  -7.36  -4.84  -265.985542    2             
iter:   6  23:22:42  -8.14  -5.03  -265.985540    2             

Converged after 6 iterations.

Dipole moment: (32.851732, 25.621985, -0.671244) |e|*Ang

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

Kinetic:       -617.887741
Potential:     +463.466828
External:        +0.000000
XC:            -122.223035
Entropy (-ST):   -0.550368
Local:          +10.933592
--------------------------
Free energy:   -266.260725
Extrapolated:  -265.985540

Fermi level: -2.87142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14405    0.23464
  0   295     -3.05530    0.21570
  0   296     -3.02675    0.20635
  0   297     -2.90074    0.14320

  1   294     -3.23075    0.24331
  1   295     -3.14547    0.23484
  1   296     -3.10330    0.22761
  1   297     -2.98274    0.18818



Forces in eV/Ang:
  0 Cu   -0.00127    0.00609    0.04205
  1 Cu    0.00417   -0.00402    0.04857
  2 Cu   -0.00494   -0.00286    0.04262
  3 Cu    0.00060   -0.00315    0.05051
  4 Cu    0.00591    0.00297    0.02082
  5 Cu    0.00761    0.02633   -0.01553
  6 Cu   -0.00342    0.00225   -0.00416
  7 Cu    0.00510    0.02284    0.00281
  8 Cu   -0.00614   -0.00346   -0.00036
  9 Cu   -0.00662    0.00213   -0.02651
 10 Cu   -0.00136   -0.00282   -0.00422
 11 Cu    0.00267    0.00019   -0.02789
 12 Cu    0.00128   -0.00071   -0.00435
 13 Cu   -0.00711    0.01321    0.00103
 14 Cu    0.00125   -0.04194   -0.01357
 15 Cu   -0.00303    0.00748   -0.00962
 16 Cu   -0.00281    0.00428    0.04718
 17 Cu    0.00267    0.00701    0.03735
 18 Cu   -0.00039    0.00312    0.04693
 19 Cu    0.00586   -0.00111    0.04223
 20 Cu    0.00065   -0.00036   -0.02027
 21 Cu   -0.00874    0.01744    0.00358
 22 Cu   -0.00434    0.01850   -0.01528
 23 Cu   -0.00178    0.01265   -0.01572
 24 Cu   -0.00016    0.00935    0.00285
 25 Cu   -0.00302   -0.00274    0.00644
 26 Cu   -0.00151   -0.00852    0.00338
 27 Cu   -0.00189   -0.00169    0.01116
 28 Cu   -0.00308    0.00675    0.00450
 29 Cu   -0.00975    0.00353   -0.00880
 30 Cu    0.00748    0.00086    0.04484
 31 Cu   -0.00324   -0.00733    0.03060
 32 Cu   -0.00748    0.03978    0.05612
 33 Cu    0.00358    0.01655   -0.01967
 34 Cu    0.00395   -0.00486   -0.00250
 35 Cu   -0.00082   -0.00740    0.00268
 36 Cu   -0.00165    0.00088   -0.00366
 37 Cu   -0.00344   -0.00118    0.00699
 38 Cu    0.00453    0.00829    0.04313
 39 Cu   -0.00733   -0.00007    0.04291
 40 Cu   -0.00288    0.01168   -0.03224
 41 Cu    0.00941   -0.02678    0.00375
 42 Cu    0.02179    0.01420   -0.01202
 43 Cu   -0.00118   -0.00204    0.00546
 44 Cu   -0.00412    0.00883    0.00252
 45 Cu   -0.00232    0.00707    0.01163
 46 Cu    0.00364    0.00302   -0.00816
 47 Cu   -0.00305    0.00660    0.00498
 48 H     0.02337    0.00089   -0.00247
 49 H    -0.01507    0.00535    0.02799
 50 H     0.00120    0.02091   -0.01423
 51 H     0.01519   -0.04365   -0.02330
 52 H    -0.00852    0.01859   -0.00232
 53 H     0.04023   -0.00307   -0.01065
 54 H    -0.01644    0.01190   -0.00371
 55 H    -0.01425    0.01562   -0.02495
 56 H    -0.01971   -0.07495    0.00124
 57 H     0.00212   -0.01000    0.00689
 58 H    -0.00997   -0.01741   -0.00082
 59 H    -0.00275   -0.02406    0.00784
 60 H     0.01232    0.00951    0.01952
 61 H    -0.00050    0.00626   -0.00082
 62 H    -0.00434   -0.00016    0.00003
 63 H    -0.00056   -0.00369   -0.01749
 64 H    -0.00935    0.00221   -0.00808
 65 O     0.02501    0.00263    0.01751
 66 O     0.02709   -0.04025   -0.00757
 67 O    -0.00073   -0.00067   -0.00107
 68 O    -0.00426    0.01590   -0.03256
 69 O    -0.00987   -0.01304   -0.00164
 70 O    -0.00413    0.00336    0.02300
 71 O     0.02729    0.00102   -0.02019
 72 O    -0.03051    0.00448    0.01267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179884    1.506596   14.206087    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455227    3.720053   14.203957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739121    1.502157   14.210738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021796    3.719166   14.209902    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317898    4.479047   16.300779    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999437    2.281404   16.403316    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740145    4.455233   16.370937    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460411    2.261436   16.352710    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737454    5.928628   14.221635    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023261    8.170802   14.191948    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305201    5.944784   14.200650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589668    8.180204   14.190435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596751    6.710287   16.286516    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302534    8.940555   16.295051    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.027120    6.706561   16.289475    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288201    1.506727   14.217928    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588779    3.721197   14.192357    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157299    4.480044   16.275462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592293    2.249113   16.284547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169876    5.948089   14.191169    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453237    8.171055   14.186298    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737862    8.921123   16.273554    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448582    6.701017   16.288314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170465    8.931845   16.274471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.269921    1.243324   20.075765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174764    2.101220   19.031797    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823920    2.139782   20.834030    ( 0.0000,  0.0000,  0.0000)
  51 H      2.885748    4.126617   19.607055    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910886    3.561373   17.855864    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669607    3.567974   20.077634    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895600    4.717252   19.039944    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485366    1.315089   20.762627    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243360    3.285552   19.987968    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430480    5.882640   20.822295    ( 0.0000,  0.0000,  0.0000)
  58 H      6.710095    6.596769   20.953819    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815040    8.698342   20.050313    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006247    8.751682   19.019128    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613428    7.869430   20.430244    ( 0.0000,  0.0000,  0.0000)
  62 H      0.982080    8.500824   18.983134    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684623    5.590296   20.278312    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553599    7.147059   20.544888    ( 0.0000,  0.0000,  0.0000)
  65 O      7.455863    2.120638   19.982817    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864046    4.029479   19.352157    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102139    8.700907   19.946173    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844989    2.214292   21.024893    ( 0.0000,  0.0000,  0.0000)
  69 O      0.000099    6.749074   21.068207    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832738    8.702619   19.992584    ( 0.0000,  0.0000,  0.0000)
  71 O      1.170956    4.446099   19.953168    ( 0.0000,  0.0000,  0.0000)
  72 O      5.059450    6.329972   20.823754    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:24:22  -5.75   +inf  -265.986192    2             
iter:   2  23:25:26  -6.34  -4.11  -265.986019    2             
iter:   3  23:26:29  -7.08  -4.15  -265.985940    2             
iter:   4  23:27:32  -6.52  -4.51  -265.985896    2             
iter:   5  23:28:36  -7.65  -4.78  -265.985899    2             

Converged after 5 iterations.

Dipole moment: (32.869520, 25.606440, -0.672193) |e|*Ang

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

Kinetic:       -617.809579
Potential:     +463.401271
External:        +0.000000
XC:            -122.235955
Entropy (-ST):   -0.550355
Local:          +10.933542
--------------------------
Free energy:   -266.261076
Extrapolated:  -265.985899

Fermi level: -2.87219

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14478    0.23463
  0   295     -3.05606    0.21570
  0   296     -3.02745    0.20632
  0   297     -2.90150    0.14319

  1   294     -3.23174    0.24332
  1   295     -3.14621    0.23484
  1   296     -3.10403    0.22760
  1   297     -2.98349    0.18817



Forces in eV/Ang:
  0 Cu   -0.00125    0.00592    0.04216
  1 Cu    0.00409   -0.00408    0.04893
  2 Cu   -0.00494   -0.00312    0.04288
  3 Cu    0.00067   -0.00321    0.05079
  4 Cu    0.00599    0.00306    0.02053
  5 Cu    0.00775    0.02648   -0.01526
  6 Cu   -0.00339    0.00212   -0.00405
  7 Cu    0.00509    0.02299    0.00309
  8 Cu   -0.00590   -0.00312   -0.00119
  9 Cu   -0.00641    0.00199   -0.02556
 10 Cu   -0.00136   -0.00238   -0.00508
 11 Cu    0.00262    0.00031   -0.02709
 12 Cu    0.00127   -0.00056   -0.00445
 13 Cu   -0.00722    0.01235    0.00209
 14 Cu    0.00064   -0.03720   -0.01541
 15 Cu   -0.00254    0.00707   -0.00834
 16 Cu   -0.00282    0.00450    0.04742
 17 Cu    0.00267    0.00707    0.03751
 18 Cu   -0.00039    0.00326    0.04720
 19 Cu    0.00588   -0.00100    0.04236
 20 Cu    0.00029   -0.00040   -0.01967
 21 Cu   -0.00892    0.01746    0.00341
 22 Cu   -0.00438    0.01825   -0.01454
 23 Cu   -0.00172    0.01155   -0.01573
 24 Cu   -0.00048    0.00807    0.00181
 25 Cu   -0.00256   -0.00227    0.00498
 26 Cu   -0.00155   -0.00788    0.00292
 27 Cu   -0.00182   -0.00133    0.00978
 28 Cu   -0.00284    0.00540    0.00360
 29 Cu   -0.00856    0.00343   -0.00899
 30 Cu    0.00746    0.00063    0.04515
 31 Cu   -0.00324   -0.00743    0.03083
 32 Cu   -0.00762    0.03966    0.05689
 33 Cu    0.00344    0.01650   -0.01948
 34 Cu    0.00373   -0.00443   -0.00340
 35 Cu   -0.00072   -0.00649    0.00138
 36 Cu   -0.00180    0.00080   -0.00381
 37 Cu   -0.00307   -0.00078    0.00598
 38 Cu    0.00454    0.00852    0.04328
 39 Cu   -0.00734    0.00001    0.04296
 40 Cu   -0.00263    0.01154   -0.03178
 41 Cu    0.00946   -0.02650    0.00413
 42 Cu    0.02196    0.01425   -0.01222
 43 Cu   -0.00147   -0.00171    0.00414
 44 Cu   -0.00351    0.00774    0.00177
 45 Cu   -0.00242    0.00639    0.01002
 46 Cu    0.00278    0.00304   -0.00828
 47 Cu   -0.00300    0.00533    0.00399
 48 H     0.02390    0.00137   -0.00220
 49 H    -0.01580    0.00562    0.02801
 50 H     0.00070    0.02077   -0.01467
 51 H     0.00954   -0.04243   -0.02185
 52 H    -0.00753    0.01434   -0.00605
 53 H     0.04101   -0.00338   -0.01096
 54 H    -0.01648    0.01202   -0.00323
 55 H    -0.01352    0.01511   -0.02535
 56 H    -0.01666   -0.07625    0.00315
 57 H     0.00171   -0.01034    0.00721
 58 H    -0.00993   -0.01820   -0.00051
 59 H    -0.00300   -0.02425    0.00816
 60 H     0.01255    0.01001    0.01946
 61 H    -0.00089    0.00581   -0.00064
 62 H    -0.00458   -0.00038    0.00019
 63 H    -0.00249   -0.00580   -0.01870
 64 H    -0.00955    0.00040   -0.00772
 65 O     0.02248    0.00581    0.01471
 66 O     0.01638   -0.03746   -0.00025
 67 O    -0.00181   -0.00188    0.00008
 68 O    -0.00697    0.01913   -0.03500
 69 O    -0.00922   -0.01485    0.00028
 70 O    -0.00126    0.00192    0.02187
 71 O     0.02772   -0.00224   -0.01818
 72 O    -0.03017    0.00612    0.01336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179799    1.506549   14.206091    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455116    3.720087   14.203499    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739094    1.502114   14.210666    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021840    3.719172   14.209416    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317946    4.479049   16.300699    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999241    2.281714   16.403503    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740173    4.454488   16.370900    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460410    2.261609   16.352661    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737425    5.928837   14.221365    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023258    8.170972   14.191977    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305154    5.944745   14.200743    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589646    8.180069   14.190481    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596720    6.710292   16.286698    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302476    8.940702   16.295128    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026979    6.706667   16.289320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288249    1.506659   14.217903    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588765    3.721072   14.192386    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157244    4.480068   16.275385    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592241    2.249102   16.284667    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169853    5.948063   14.191243    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453164    8.171217   14.186322    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737819    8.921267   16.273743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448621    6.701109   16.288161    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170421    8.931985   16.274556    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270349    1.243311   20.075716    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174474    2.101287   19.032299    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823979    2.140041   20.833887    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886204    4.125952   19.606917    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910850    3.560941   17.854508    ( 0.0000,  0.0000,  0.0000)
  53 H      0.670224    3.567922   20.077476    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895277    4.717453   19.039889    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485181    1.315297   20.762281    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242877    3.284638   19.988093    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430519    5.882494   20.822417    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709933    6.596508   20.953806    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814974    8.697933   20.050447    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006436    8.751838   19.019489    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613400    7.869494   20.430255    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981995    8.500790   18.983143    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684598    5.590208   20.278167    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553448    7.147109   20.544774    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456314    2.120711   19.983059    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864385    4.029056   19.352475    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102104    8.700875   19.946175    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845002    2.214402   21.024580    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000058    6.748869   21.068179    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832683    8.702638   19.992893    ( 0.0000,  0.0000,  0.0000)
  71 O      1.171284    4.446143   19.952878    ( 0.0000,  0.0000,  0.0000)
  72 O      5.059003    6.329936   20.823889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:31:18  -5.45   +inf  -265.987130    3             
iter:   2  23:32:21  -5.74  -3.86  -265.986708    2             
iter:   3  23:33:24  -6.52  -3.93  -265.986372    2             
iter:   4  23:34:28  -6.34  -4.50  -265.986304    2             
iter:   5  23:35:31  -7.28  -4.79  -265.986292    2             
iter:   6  23:36:34  -7.69  -4.80  -265.986292    2             

Converged after 6 iterations.

Dipole moment: (32.889520, 25.589755, -0.673738) |e|*Ang

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

Kinetic:       -617.760330
Potential:     +463.363758
External:        +0.000000
XC:            -122.247063
Entropy (-ST):   -0.550343
Local:          +10.932515
--------------------------
Free energy:   -266.261463
Extrapolated:  -265.986292

Fermi level: -2.87334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14605    0.23465
  0   295     -3.05721    0.21570
  0   296     -3.02846    0.20627
  0   297     -2.90273    0.14324

  1   294     -3.23311    0.24334
  1   295     -3.14740    0.23485
  1   296     -3.10518    0.22760
  1   297     -2.98462    0.18816



Forces in eV/Ang:
  0 Cu   -0.00139    0.00614    0.04238
  1 Cu    0.00426   -0.00393    0.04854
  2 Cu   -0.00505   -0.00288    0.04296
  3 Cu    0.00038   -0.00309    0.05054
  4 Cu    0.00572    0.00239    0.01956
  5 Cu    0.00725    0.02634   -0.01546
  6 Cu   -0.00270    0.00190   -0.00490
  7 Cu    0.00518    0.02286    0.00292
  8 Cu   -0.00524   -0.00286    0.00057
  9 Cu   -0.00501    0.00181   -0.02119
 10 Cu   -0.00112   -0.00127   -0.00207
 11 Cu    0.00148   -0.00009   -0.02234
 12 Cu    0.00013   -0.00054   -0.00499
 13 Cu   -0.00385    0.00855   -0.00087
 14 Cu   -0.00032   -0.02895   -0.01839
 15 Cu   -0.00516    0.00477   -0.01065
 16 Cu   -0.00266    0.00434    0.04731
 17 Cu    0.00276    0.00694    0.03784
 18 Cu   -0.00049    0.00318    0.04685
 19 Cu    0.00601   -0.00124    0.04251
 20 Cu    0.00087   -0.00062   -0.01957
 21 Cu   -0.00830    0.01824    0.00261
 22 Cu   -0.00428    0.01873   -0.01450
 23 Cu   -0.00178    0.00949   -0.01144
 24 Cu   -0.00054    0.00838    0.00328
 25 Cu   -0.00292   -0.00228    0.00578
 26 Cu   -0.00155   -0.00739    0.00374
 27 Cu   -0.00210   -0.00098    0.00974
 28 Cu   -0.00374    0.00676    0.00403
 29 Cu   -0.00994    0.00170   -0.00826
 30 Cu    0.00772    0.00084    0.04508
 31 Cu   -0.00312   -0.00729    0.03075
 32 Cu   -0.00728    0.03918    0.05651
 33 Cu    0.00297    0.01616   -0.02044
 34 Cu    0.00272   -0.00379   -0.00067
 35 Cu   -0.00098   -0.00665    0.00278
 36 Cu   -0.00038    0.00043   -0.00430
 37 Cu   -0.00372   -0.00091    0.00615
 38 Cu    0.00447    0.00831    0.04333
 39 Cu   -0.00756   -0.00017    0.04324
 40 Cu   -0.00305    0.01147   -0.03161
 41 Cu    0.00921   -0.02615    0.00378
 42 Cu    0.02117    0.01499   -0.01303
 43 Cu   -0.00111   -0.00163    0.00480
 44 Cu   -0.00352    0.00793    0.00293
 45 Cu   -0.00212    0.00737    0.01013
 46 Cu    0.00439    0.00118   -0.00787
 47 Cu   -0.00259    0.00621    0.00430
 48 H     0.02175    0.00244   -0.00193
 49 H    -0.01490    0.00537    0.02613
 50 H     0.00028    0.01882   -0.01414
 51 H     0.00278   -0.03709   -0.02116
 52 H    -0.00601    0.01193   -0.00671
 53 H     0.03852   -0.00323   -0.01061
 54 H    -0.01505    0.01135   -0.00225
 55 H    -0.01098    0.01313   -0.02333
 56 H    -0.01072   -0.07236    0.00291
 57 H     0.00115   -0.01040    0.00672
 58 H    -0.00993   -0.01805   -0.00046
 59 H    -0.00233   -0.02276    0.00757
 60 H     0.01144    0.00939    0.01911
 61 H    -0.00187    0.00439   -0.00010
 62 H    -0.00441   -0.00050    0.00024
 63 H    -0.00344   -0.00561   -0.01826
 64 H    -0.00954   -0.00042   -0.00758
 65 O     0.02352    0.00072    0.01834
 66 O     0.03213   -0.03519   -0.01494
 67 O     0.00058   -0.00112   -0.00174
 68 O    -0.00460    0.01414   -0.02594
 69 O    -0.00934   -0.01128   -0.00228
 70 O    -0.00384    0.00341    0.02120
 71 O     0.02603    0.00258   -0.01940
 72 O    -0.02772    0.00810    0.01287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179704    1.506497   14.206102    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454996    3.720128   14.202994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739066    1.502072   14.210593    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021886    3.719178   14.208880    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317995    4.479054   16.300599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999038    2.282048   16.403698    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740197    4.453696   16.370818    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460390    2.261795   16.352586    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737391    5.929064   14.221079    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023253    8.171164   14.192017    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305098    5.944702   14.200852    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589620    8.179916   14.190538    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596683    6.710298   16.286902    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302405    8.940871   16.295213    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026811    6.706775   16.289142    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288300    1.506585   14.217884    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588747    3.720931   14.192424    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157188    4.480097   16.275289    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592178    2.249091   16.284799    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169828    5.948034   14.191331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.453082    8.171401   14.186355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737770    8.921430   16.273953    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448674    6.701202   16.287983    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170371    8.932143   16.274649    ( 0.0000,  0.0000,  0.0000)
  48 H      0.270835    1.243306   20.075661    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174138    2.101366   19.032873    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824044    2.140336   20.833717    ( 0.0000,  0.0000,  0.0000)
  51 H      2.886646    4.125210   19.606758    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910817    3.560440   17.852958    ( 0.0000,  0.0000,  0.0000)
  53 H      0.670937    3.567863   20.077290    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894908    4.717685   19.039831    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484981    1.315525   20.761883    ( 0.0000,  0.0000,  0.0000)
  56 H      4.242370    3.283568   19.988244    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430559    5.882321   20.822559    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709741    6.596198   20.953793    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814902    8.697462   20.050601    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006653    8.752019   19.019897    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613361    7.869561   20.430272    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981895    8.500750   18.983156    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684549    5.590086   20.277979    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553274    7.147147   20.544643    ( 0.0000,  0.0000,  0.0000)
  65 O      7.456835    2.120778   19.983355    ( 0.0000,  0.0000,  0.0000)
  66 O      3.864844    4.028581   19.352770    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102073    8.700836   19.946168    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845015    2.214525   21.024250    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000239    6.748644   21.068141    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832612    8.702661   19.993262    ( 0.0000,  0.0000,  0.0000)
  71 O      1.171663    4.446205   19.952538    ( 0.0000,  0.0000,  0.0000)
  72 O      5.058497    6.329940   20.824059    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:40:21  -5.58   +inf  -265.987029    2             
iter:   2  23:41:24  -6.31  -4.09  -265.986916    2             
iter:   3  23:42:27  -7.03  -4.15  -265.986782    2             
iter:   4  23:43:30  -6.56  -4.45  -265.986722    2             
iter:   5  23:44:34  -6.98  -4.61  -265.986725    2             
iter:   6  23:45:37  -7.64  -4.85  -265.986723    2             

Converged after 6 iterations.

Dipole moment: (32.913118, 25.569225, -0.674853) |e|*Ang

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

Kinetic:       -617.708535
Potential:     +463.321944
External:        +0.000000
XC:            -122.256542
Entropy (-ST):   -0.550318
Local:          +10.931569
--------------------------
Free energy:   -266.261882
Extrapolated:  -265.986723

Fermi level: -2.87432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14701    0.23465
  0   295     -3.05820    0.21570
  0   296     -3.02935    0.20624
  0   297     -2.90368    0.14322

  1   294     -3.23433    0.24335
  1   295     -3.14836    0.23484
  1   296     -3.10612    0.22759
  1   297     -2.98555    0.18814



Forces in eV/Ang:
  0 Cu   -0.00129    0.00594    0.04235
  1 Cu    0.00441   -0.00418    0.04829
  2 Cu   -0.00520   -0.00304    0.04316
  3 Cu    0.00031   -0.00332    0.05033
  4 Cu    0.00575    0.00228    0.01826
  5 Cu    0.00703    0.02575   -0.01578
  6 Cu   -0.00226    0.00171   -0.00573
  7 Cu    0.00543    0.02226    0.00253
  8 Cu   -0.00504   -0.00335   -0.00037
  9 Cu   -0.00459    0.00264   -0.01952
 10 Cu   -0.00102   -0.00139   -0.00267
 11 Cu    0.00134    0.00091   -0.02057
 12 Cu   -0.00042    0.00103   -0.00540
 13 Cu   -0.00304    0.00702   -0.00062
 14 Cu   -0.00082   -0.02125   -0.02020
 15 Cu   -0.00523    0.00391   -0.01027
 16 Cu   -0.00262    0.00451    0.04725
 17 Cu    0.00264    0.00715    0.03819
 18 Cu   -0.00038    0.00339    0.04661
 19 Cu    0.00615   -0.00101    0.04263
 20 Cu    0.00086   -0.00074   -0.01893
 21 Cu   -0.00806    0.01917    0.00198
 22 Cu   -0.00440    0.01925   -0.01382
 23 Cu   -0.00168    0.00866   -0.01010
 24 Cu   -0.00051    0.00637    0.00260
 25 Cu   -0.00243   -0.00104    0.00474
 26 Cu   -0.00160   -0.00762    0.00328
 27 Cu   -0.00221   -0.00044    0.00838
 28 Cu   -0.00356    0.00464    0.00299
 29 Cu   -0.00909    0.00105   -0.00833
 30 Cu    0.00779    0.00063    0.04523
 31 Cu   -0.00319   -0.00754    0.03060
 32 Cu   -0.00733    0.03830    0.05663
 33 Cu    0.00246    0.01597   -0.02123
 34 Cu    0.00238   -0.00403   -0.00125
 35 Cu   -0.00107   -0.00494    0.00154
 36 Cu   -0.00022    0.00181   -0.00487
 37 Cu   -0.00382   -0.00085    0.00477
 38 Cu    0.00433    0.00848    0.04326
 39 Cu   -0.00757    0.00008    0.04339
 40 Cu   -0.00315    0.01137   -0.03100
 41 Cu    0.00924   -0.02578    0.00392
 42 Cu    0.02096    0.01595   -0.01363
 43 Cu   -0.00150   -0.00041    0.00383
 44 Cu   -0.00330    0.00606    0.00232
 45 Cu   -0.00201    0.00540    0.00824
 46 Cu    0.00398    0.00064   -0.00800
 47 Cu   -0.00281    0.00389    0.00302
 48 H     0.02173    0.00261   -0.00145
 49 H    -0.01493    0.00550    0.02634
 50 H    -0.00055    0.01814   -0.01424
 51 H     0.00199   -0.03454   -0.02142
 52 H    -0.00450    0.00759   -0.00999
 53 H     0.03818   -0.00366   -0.01064
 54 H    -0.01462    0.01142   -0.00194
 55 H    -0.00947    0.01224   -0.02280
 56 H    -0.00649   -0.07031    0.00306
 57 H     0.00049   -0.01023    0.00696
 58 H    -0.00965   -0.01841   -0.00010
 59 H    -0.00263   -0.02236    0.00775
 60 H     0.01099    0.00944    0.02046
 61 H    -0.00242    0.00362    0.00005
 62 H    -0.00463   -0.00094   -0.00007
 63 H    -0.00327   -0.00307   -0.01593
 64 H    -0.01117    0.00040   -0.00791
 65 O     0.02083    0.00282    0.01661
 66 O     0.02296   -0.03268   -0.01192
 67 O     0.00029   -0.00216   -0.00077
 68 O    -0.00605    0.01518   -0.02583
 69 O    -0.00873   -0.01220   -0.00132
 70 O    -0.00147    0.00288    0.01844
 71 O     0.02655    0.00101   -0.01752
 72 O    -0.02715    0.00405    0.01136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179586    1.506431   14.206115    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454852    3.720185   14.202387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739032    1.502024   14.210507    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021937    3.719191   14.208234    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318047    4.479073   16.300464    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998808    2.282435   16.403919    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740217    4.452802   16.370661    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460346    2.262010   16.352473    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737348    5.929334   14.220749    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023246    8.171392   14.192070    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305028    5.944655   14.200987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589585    8.179723   14.190613    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596633    6.710309   16.287149    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302312    8.941071   16.295311    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026594    6.706894   16.288915    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288357    1.506493   14.217865    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588721    3.720763   14.192469    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157126    4.480142   16.275159    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592095    2.249078   16.284952    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169794    5.948004   14.191438    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452981    8.171619   14.186399    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737711    8.921623   16.274201    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448747    6.701303   16.287757    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170307    8.932326   16.274756    ( 0.0000,  0.0000,  0.0000)
  48 H      0.271446    1.243313   20.075597    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173713    2.101470   19.033594    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824115    2.140704   20.833494    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887117    4.124306   19.606546    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910788    3.559802   17.851032    ( 0.0000,  0.0000,  0.0000)
  53 H      0.671842    3.567787   20.077051    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894450    4.717978   19.039767    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484748    1.315802   20.761382    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241805    3.282198   19.988437    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430602    5.882096   20.822739    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709497    6.595794   20.953780    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814812    8.696869   20.050797    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006926    8.752250   19.020415    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613300    7.869634   20.430297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981768    8.500698   18.983171    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684469    5.589928   20.277729    ( 0.0000,  0.0000,  0.0000)
  64 H      4.553046    7.147178   20.544477    ( 0.0000,  0.0000,  0.0000)
  65 O      7.457480    2.120858   19.983738    ( 0.0000,  0.0000,  0.0000)
  66 O      3.865442    4.028000   19.353080    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102043    8.700781   19.946157    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845018    2.214688   21.023852    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000464    6.748362   21.068092    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832529    8.702689   19.993725    ( 0.0000,  0.0000,  0.0000)
  71 O      1.172150    4.446284   19.952114    ( 0.0000,  0.0000,  0.0000)
  72 O      5.057865    6.329965   20.824279    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:47:18  -5.51   +inf  -265.987462    2             
iter:   2  23:48:22  -6.56  -4.09  -265.987315    2             
iter:   3  23:49:25  -7.05  -4.19  -265.987277    2             
iter:   4  23:50:28  -6.29  -4.32  -265.987234    2             
iter:   5  23:51:31  -7.31  -4.63  -265.987226    2             
iter:   6  23:52:35  -7.49  -4.82  -265.987227    2             

Converged after 6 iterations.

Dipole moment: (32.942652, 25.546566, -0.676865) |e|*Ang

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

Kinetic:       -617.680716
Potential:     +463.301373
External:        +0.000000
XC:            -122.263342
Entropy (-ST):   -0.550282
Local:          +10.930599
--------------------------
Free energy:   -266.262368
Extrapolated:  -265.987227

Fermi level: -2.87570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14843    0.23466
  0   295     -3.05955    0.21569
  0   296     -3.03060    0.20619
  0   297     -2.90512    0.14325

  1   294     -3.23597    0.24337
  1   295     -3.14975    0.23484
  1   296     -3.10746    0.22758
  1   297     -2.98692    0.18814



Forces in eV/Ang:
  0 Cu   -0.00121    0.00645    0.04320
  1 Cu    0.00443   -0.00397    0.04910
  2 Cu   -0.00506   -0.00240    0.04387
  3 Cu    0.00038   -0.00310    0.05124
  4 Cu    0.00562    0.00189    0.01727
  5 Cu    0.00690    0.02654   -0.01552
  6 Cu   -0.00191    0.00137   -0.00608
  7 Cu    0.00539    0.02299    0.00262
  8 Cu   -0.00441   -0.00245    0.00001
  9 Cu   -0.00355    0.00169   -0.01590
 10 Cu   -0.00104    0.00037   -0.00114
 11 Cu    0.00049    0.00009   -0.01657
 12 Cu   -0.00109    0.00022   -0.00465
 13 Cu   -0.00143    0.00412   -0.00031
 14 Cu   -0.00180   -0.01416   -0.02140
 15 Cu   -0.00612    0.00222   -0.00937
 16 Cu   -0.00286    0.00391    0.04803
 17 Cu    0.00253    0.00698    0.03874
 18 Cu   -0.00031    0.00294    0.04747
 19 Cu    0.00595   -0.00127    0.04330
 20 Cu    0.00064   -0.00070   -0.01813
 21 Cu   -0.00806    0.01894    0.00142
 22 Cu   -0.00444    0.01842   -0.01271
 23 Cu   -0.00168    0.00594   -0.00806
 24 Cu   -0.00061    0.00612    0.00257
 25 Cu   -0.00191   -0.00118    0.00413
 26 Cu   -0.00148   -0.00641    0.00368
 27 Cu   -0.00222    0.00005    0.00835
 28 Cu   -0.00354    0.00518    0.00383
 29 Cu   -0.00816   -0.00010   -0.00704
 30 Cu    0.00755    0.00124    0.04584
 31 Cu   -0.00329   -0.00730    0.03157
 32 Cu   -0.00722    0.03875    0.05711
 33 Cu    0.00217    0.01556   -0.02146
 34 Cu    0.00174   -0.00280   -0.00035
 35 Cu   -0.00104   -0.00469    0.00136
 36 Cu    0.00043    0.00067   -0.00406
 37 Cu   -0.00396   -0.00044    0.00569
 38 Cu    0.00449    0.00787    0.04410
 39 Cu   -0.00727   -0.00017    0.04410
 40 Cu   -0.00297    0.01148   -0.03013
 41 Cu    0.00919   -0.02529    0.00402
 42 Cu    0.02090    0.01568   -0.01409
 43 Cu   -0.00183   -0.00055    0.00333
 44 Cu   -0.00316    0.00598    0.00238
 45 Cu   -0.00210    0.00694    0.00850
 46 Cu    0.00334   -0.00035   -0.00682
 47 Cu   -0.00270    0.00417    0.00370
 48 H     0.02131    0.00264   -0.00091
 49 H    -0.01449    0.00552    0.02636
 50 H    -0.00172    0.01703   -0.01401
 51 H     0.00403   -0.03095   -0.02292
 52 H    -0.00262    0.00280   -0.01263
 53 H     0.03716   -0.00398   -0.01059
 54 H    -0.01382    0.01133   -0.00159
 55 H    -0.00729    0.01113   -0.02152
 56 H    -0.00138   -0.06554    0.00158
 57 H    -0.00028   -0.00989    0.00708
 58 H    -0.00926   -0.01849    0.00027
 59 H    -0.00269   -0.02140    0.00767
 60 H     0.01017    0.00945    0.02172
 61 H    -0.00307    0.00273    0.00019
 62 H    -0.00477   -0.00129   -0.00043
 63 H    -0.00230    0.00118   -0.01208
 64 H    -0.01331    0.00215   -0.00849
 65 O     0.01838    0.00332    0.01513
 66 O     0.01604   -0.03193   -0.01559
 67 O     0.00086   -0.00282   -0.00031
 68 O    -0.00613    0.01370   -0.02256
 69 O    -0.00871   -0.01215   -0.00166
 70 O    -0.00029    0.00330    0.01475
 71 O     0.02675    0.00121   -0.01647
 72 O    -0.02618   -0.00377    0.00796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179443    1.506353   14.206132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454687    3.720255   14.201679    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738991    1.501982   14.210414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021991    3.719207   14.207481    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318096    4.479102   16.300290    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998560    2.282866   16.404171    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740224    4.451825   16.370398    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460264    2.262249   16.352316    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737294    5.929638   14.220376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023234    8.171663   14.192138    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304944    5.944601   14.201150    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589540    8.179490   14.190711    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596567    6.710328   16.287449    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302192    8.941313   16.295432    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026325    6.707018   16.288638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288420    1.506388   14.217852    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588688    3.720565   14.192522    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157062    4.480197   16.274994    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591985    2.249065   16.285138    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169749    5.947973   14.191567    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452860    8.171879   14.186457    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737637    8.921864   16.274500    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448842    6.701404   16.287479    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170226    8.932543   16.274885    ( 0.0000,  0.0000,  0.0000)
  48 H      0.272205    1.243334   20.075525    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173181    2.101605   19.034499    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824184    2.141159   20.833203    ( 0.0000,  0.0000,  0.0000)
  51 H      2.887635    4.123222   19.606249    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910774    3.558993   17.848671    ( 0.0000,  0.0000,  0.0000)
  53 H      0.672980    3.567685   20.076745    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893888    4.718348   19.039695    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484486    1.316133   20.760760    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241205    3.280476   19.988668    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430642    5.881809   20.822967    ( 0.0000,  0.0000,  0.0000)
  58 H      6.709189    6.595273   20.953769    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814702    8.696132   20.051044    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007264    8.752544   19.021078    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613212    7.869711   20.430331    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981605    8.500628   18.983187    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684359    5.589757   20.277424    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552733    7.147217   20.544261    ( 0.0000,  0.0000,  0.0000)
  65 O      7.458259    2.120958   19.984217    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866160    4.027279   19.353368    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102015    8.700700   19.946145    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845006    2.214897   21.023382    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.000745    6.748008   21.068026    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832440    8.702730   19.994281    ( 0.0000,  0.0000,  0.0000)
  71 O      1.172779    4.446385   19.951590    ( 0.0000,  0.0000,  0.0000)
  72 O      5.057081    6.329962   20.824541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:56:22  -5.46   +inf  -265.988226    2             
iter:   2  23:57:25  -5.78  -3.84  -265.988188    2             
iter:   3  23:58:28  -6.53  -3.90  -265.987808    2             
iter:   4  23:59:31  -6.58  -4.31  -265.987798    2             
iter:   5  00:00:35  -7.59  -4.59  -265.987794    2             

Converged after 5 iterations.

Dipole moment: (32.980078, 25.517286, -0.678724) |e|*Ang

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

Kinetic:       -617.716784
Potential:     +463.337680
External:        +0.000000
XC:            -122.262262
Entropy (-ST):   -0.550249
Local:          +10.928695
--------------------------
Free energy:   -266.262919
Extrapolated:  -265.987794

Fermi level: -2.87706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14987    0.23467
  0   295     -3.06087    0.21568
  0   296     -3.03177    0.20612
  0   297     -2.90642    0.14322

  1   294     -3.23766    0.24339
  1   295     -3.15112    0.23485
  1   296     -3.10877    0.22757
  1   297     -2.98825    0.18812



Forces in eV/Ang:
  0 Cu   -0.00124    0.00590    0.04351
  1 Cu    0.00444   -0.00417    0.04955
  2 Cu   -0.00515   -0.00308    0.04425
  3 Cu    0.00034   -0.00329    0.05164
  4 Cu    0.00562    0.00219    0.01667
  5 Cu    0.00690    0.02622   -0.01514
  6 Cu   -0.00182    0.00127   -0.00611
  7 Cu    0.00540    0.02272    0.00298
  8 Cu   -0.00372   -0.00215    0.00008
  9 Cu   -0.00277    0.00159   -0.01216
 10 Cu   -0.00113    0.00103   -0.00066
 11 Cu   -0.00003    0.00049   -0.01274
 12 Cu   -0.00164   -0.00014   -0.00176
 13 Cu   -0.00221    0.00290    0.00423
 14 Cu   -0.00232   -0.00777   -0.02054
 15 Cu   -0.00447    0.00156   -0.00431
 16 Cu   -0.00284    0.00455    0.04838
 17 Cu    0.00257    0.00730    0.03911
 18 Cu   -0.00034    0.00356    0.04804
 19 Cu    0.00603   -0.00103    0.04373
 20 Cu    0.00027   -0.00087   -0.01720
 21 Cu   -0.00839    0.01952    0.00114
 22 Cu   -0.00449    0.01858   -0.01155
 23 Cu   -0.00156    0.00407   -0.00711
 24 Cu   -0.00115    0.00373    0.00204
 25 Cu   -0.00124   -0.00031    0.00258
 26 Cu   -0.00139   -0.00541    0.00372
 27 Cu   -0.00209    0.00062    0.00872
 28 Cu   -0.00314    0.00339    0.00565
 29 Cu   -0.00587   -0.00014   -0.00446
 30 Cu    0.00768    0.00058    0.04624
 31 Cu   -0.00325   -0.00759    0.03176
 32 Cu   -0.00728    0.03786    0.05802
 33 Cu    0.00200    0.01552   -0.02142
 34 Cu    0.00127   -0.00225   -0.00028
 35 Cu   -0.00082   -0.00289    0.00076
 36 Cu    0.00033    0.00008   -0.00123
 37 Cu   -0.00344    0.00012    0.00796
 38 Cu    0.00451    0.00850    0.04438
 39 Cu   -0.00738    0.00009    0.04443
 40 Cu   -0.00266    0.01127   -0.02931
 41 Cu    0.00913   -0.02493    0.00443
 42 Cu    0.02116    0.01633   -0.01439
 43 Cu   -0.00212    0.00017    0.00212
 44 Cu   -0.00220    0.00394    0.00221
 45 Cu   -0.00221    0.00651    0.00905
 46 Cu    0.00161   -0.00009   -0.00425
 47 Cu   -0.00252    0.00250    0.00538
 48 H     0.02288    0.00249   -0.00037
 49 H    -0.01552    0.00593    0.02746
 50 H    -0.00356    0.01726   -0.01460
 51 H     0.00843   -0.02971   -0.02530
 52 H    -0.00056   -0.00443   -0.01899
 53 H     0.03877   -0.00484   -0.01128
 54 H    -0.01406    0.01197   -0.00137
 55 H    -0.00596    0.01109   -0.02194
 56 H     0.00249   -0.06248   -0.00014
 57 H    -0.00108   -0.00984    0.00786
 58 H    -0.00855   -0.01933    0.00095
 59 H    -0.00306   -0.02173    0.00817
 60 H     0.01056    0.01046    0.02235
 61 H    -0.00335    0.00248   -0.00019
 62 H    -0.00531   -0.00181   -0.00080
 63 H    -0.00189    0.00508   -0.00875
 64 H    -0.01608    0.00350   -0.00897
 65 O     0.01249    0.01035    0.00812
 66 O    -0.00934   -0.02904   -0.00953
 67 O    -0.00105   -0.00498    0.00181
 68 O    -0.01050    0.02008   -0.02992
 69 O    -0.00814   -0.01690    0.00195
 70 O     0.00587    0.00142    0.01004
 71 O     0.02979   -0.00569   -0.01343
 72 O    -0.02741   -0.01036    0.00540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179275    1.506261   14.206155    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454502    3.720339   14.200877    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738941    1.501950   14.210318    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022043    3.719228   14.206628    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318138    4.479136   16.300097    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998283    2.283335   16.404491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740212    4.450800   16.370007    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460151    2.262509   16.352144    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737228    5.929968   14.219956    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023213    8.171966   14.192221    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304850    5.944547   14.201333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589484    8.179216   14.190839    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596484    6.710359   16.287816    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302045    8.941589   16.295596    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.026010    6.707146   16.288322    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288487    1.506270   14.217845    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588647    3.720344   14.192580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156996    4.480259   16.274811    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591849    2.249056   16.285384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169686    5.947944   14.191711    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452720    8.172173   14.186531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737545    8.922158   16.274866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448948    6.701509   16.287163    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170126    8.932784   16.275055    ( 0.0000,  0.0000,  0.0000)
  48 H      0.273156    1.243372   20.075448    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172515    2.101783   19.035631    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824235    2.141727   20.832820    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888243    4.121924   19.605812    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910786    3.557963   17.845810    ( 0.0000,  0.0000,  0.0000)
  53 H      0.674416    3.567547   20.076352    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893200    4.718815   19.039616    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484195    1.316534   20.759984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240601    3.278335   19.988923    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430673    5.881448   20.823262    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708811    6.594601   20.953766    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814564    8.695218   20.051358    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007682    8.752921   19.021921    ( 0.0000,  0.0000,  0.0000)
  61 H      0.613088    7.869796   20.430372    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981395    8.500535   18.983200    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684220    5.589608   20.277076    ( 0.0000,  0.0000,  0.0000)
  64 H      4.552295    7.147276   20.543979    ( 0.0000,  0.0000,  0.0000)
  65 O      7.459148    2.121142   19.984757    ( 0.0000,  0.0000,  0.0000)
  66 O      3.866809    4.026398   19.353661    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101977    8.700573   19.946148    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844933    2.215225   21.022746    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001088    6.747527   21.067973    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832397    8.702770   19.994912    ( 0.0000,  0.0000,  0.0000)
  71 O      1.173613    4.446451   19.950969    ( 0.0000,  0.0000,  0.0000)
  72 O      5.056096    6.329870   20.824835    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:25  -5.16   +inf  -265.990175    2             
iter:   2  00:06:28  -5.19  -3.57  -265.989833    2             
iter:   3  00:07:31  -6.03  -3.65  -265.988426    2             
iter:   4  00:08:34  -6.36  -4.28  -265.988425    2             
iter:   5  00:09:37  -7.22  -4.50  -265.988426    2             
iter:   6  00:10:41  -7.44  -4.52  -265.988414    2             

Converged after 6 iterations.

Dipole moment: (33.023916, 25.484810, -0.680580) |e|*Ang

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

Kinetic:       -617.652037
Potential:     +463.283311
External:        +0.000000
XC:            -122.274177
Entropy (-ST):   -0.550213
Local:          +10.929594
--------------------------
Free energy:   -266.263521
Extrapolated:  -265.988414

Fermi level: -2.87886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15173    0.23467
  0   295     -3.06266    0.21568
  0   296     -3.03338    0.20606
  0   297     -2.90834    0.14329

  1   294     -3.23981    0.24341
  1   295     -3.15294    0.23485
  1   296     -3.11052    0.22756
  1   297     -2.98994    0.18807



Forces in eV/Ang:
  0 Cu   -0.00127    0.00671    0.04322
  1 Cu    0.00436   -0.00370    0.04908
  2 Cu   -0.00491   -0.00225    0.04366
  3 Cu    0.00041   -0.00284    0.05117
  4 Cu    0.00547    0.00104    0.01424
  5 Cu    0.00683    0.02741   -0.01603
  6 Cu   -0.00107    0.00069   -0.00770
  7 Cu    0.00529    0.02386    0.00212
  8 Cu   -0.00304   -0.00049    0.00037
  9 Cu   -0.00170    0.00024   -0.00843
 10 Cu   -0.00080    0.00310    0.00050
 11 Cu   -0.00078   -0.00099   -0.00877
 12 Cu   -0.00194   -0.00069   -0.00394
 13 Cu    0.00199   -0.00143   -0.00117
 14 Cu   -0.00380    0.00311   -0.02545
 15 Cu   -0.00803   -0.00107   -0.00846
 16 Cu   -0.00294    0.00374    0.04789
 17 Cu    0.00262    0.00672    0.03853
 18 Cu   -0.00038    0.00281    0.04729
 19 Cu    0.00587   -0.00160    0.04310
 20 Cu    0.00023   -0.00100   -0.01760
 21 Cu   -0.00779    0.01942   -0.00117
 22 Cu   -0.00453    0.01767   -0.01179
 23 Cu   -0.00158    0.00077   -0.00395
 24 Cu   -0.00129    0.00460    0.00172
 25 Cu   -0.00130   -0.00111    0.00170
 26 Cu   -0.00154   -0.00352    0.00344
 27 Cu   -0.00218    0.00090    0.00706
 28 Cu   -0.00352    0.00488    0.00420
 29 Cu   -0.00638   -0.00196   -0.00460
 30 Cu    0.00748    0.00143    0.04564
 31 Cu   -0.00323   -0.00704    0.03152
 32 Cu   -0.00720    0.03870    0.05744
 33 Cu    0.00131    0.01493   -0.02304
 34 Cu    0.00005   -0.00023    0.00093
 35 Cu   -0.00109   -0.00358    0.00045
 36 Cu    0.00092   -0.00100   -0.00331
 37 Cu   -0.00373    0.00059    0.00578
 38 Cu    0.00466    0.00769    0.04391
 39 Cu   -0.00727   -0.00048    0.04382
 40 Cu   -0.00273    0.01122   -0.02982
 41 Cu    0.00906   -0.02414    0.00326
 42 Cu    0.02045    0.01617   -0.01674
 43 Cu   -0.00199   -0.00067    0.00124
 44 Cu   -0.00191    0.00470    0.00179
 45 Cu   -0.00219    0.00725    0.00653
 46 Cu    0.00225   -0.00191   -0.00458
 47 Cu   -0.00235    0.00351    0.00396
 48 H     0.01899    0.00505   -0.00005
 49 H    -0.01488    0.00566    0.02276
 50 H    -0.00550    0.01533   -0.01322
 51 H     0.00696   -0.02268   -0.02623
 52 H     0.00172   -0.00933   -0.01954
 53 H     0.03516   -0.00525   -0.01048
 54 H    -0.01129    0.01084    0.00127
 55 H    -0.00245    0.00961   -0.01840
 56 H     0.00649   -0.04716   -0.00709
 57 H    -0.00143   -0.01046    0.00728
 58 H    -0.00776   -0.01886    0.00133
 59 H     0.00031   -0.01923    0.00712
 60 H     0.00977    0.00996    0.01764
 61 H    -0.00442    0.00060    0.00026
 62 H    -0.00515   -0.00217   -0.00049
 63 H    -0.00306    0.00527   -0.00698
 64 H    -0.01584    0.00159   -0.00843
 65 O     0.01271    0.00422    0.01311
 66 O    -0.00306   -0.03373   -0.01111
 67 O     0.00124   -0.00486    0.00163
 68 O    -0.00647    0.01115   -0.01855
 69 O    -0.01047   -0.01298   -0.00128
 70 O     0.00056    0.00314    0.01150
 71 O     0.02629    0.00061   -0.01427
 72 O    -0.02493   -0.01638    0.00071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.179081    1.506168   14.206186    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454302    3.720428   14.199996    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738883    1.501953   14.210228    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022086    3.719242   14.205692    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318165    4.479170   16.299860    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998020    2.283802   16.404827    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740161    4.449822   16.369392    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459960    2.262764   16.351904    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737147    5.930300   14.219507    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023178    8.172316   14.192320    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304742    5.944483   14.201533    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589413    8.178909   14.191000    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596379    6.710406   16.288251    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301860    8.941920   16.295799    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025634    6.707259   16.287959    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288548    1.506154   14.217853    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588594    3.720088   14.192641    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156935    4.480316   16.274589    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591675    2.249056   16.285684    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169604    5.947911   14.191867    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452562    8.172515   14.186621    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737431    8.922525   16.275291    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449075    6.701597   16.286797    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.170003    8.933064   16.275262    ( 0.0000,  0.0000,  0.0000)
  48 H      0.274303    1.243458   20.075369    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171691    2.102013   19.036996    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824239    2.142424   20.832330    ( 0.0000,  0.0000,  0.0000)
  51 H      2.888938    4.120425   19.605168    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910843    3.556677   17.842447    ( 0.0000,  0.0000,  0.0000)
  53 H      0.676188    3.567357   20.075858    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892390    4.719390   19.039554    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483898    1.317013   20.759045    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240041    3.275803   19.989127    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430688    5.880985   20.823630    ( 0.0000,  0.0000,  0.0000)
  58 H      6.708354    6.593745   20.953777    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814427    8.694111   20.051743    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008195    8.753398   19.022940    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612912    7.869873   20.430422    ( 0.0000,  0.0000,  0.0000)
  62 H      0.981131    8.500413   18.983211    ( 0.0000,  0.0000,  0.0000)
  63 H      4.684038    5.589494   20.276681    ( 0.0000,  0.0000,  0.0000)
  64 H      4.551701    7.147343   20.543618    ( 0.0000,  0.0000,  0.0000)
  65 O      7.460173    2.121366   19.985425    ( 0.0000,  0.0000,  0.0000)
  66 O      3.867434    4.025243   19.353911    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101950    8.700392   19.946168    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844816    2.215625   21.021994    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.001535    6.746924   21.067902    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832356    8.702833   19.995652    ( 0.0000,  0.0000,  0.0000)
  71 O      1.174677    4.446534   19.950214    ( 0.0000,  0.0000,  0.0000)
  72 O      5.054882    6.329608   20.825124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:14:28  -5.23   +inf  -265.989407    2             
iter:   2  00:15:31  -5.94  -3.87  -265.989344    2             
iter:   3  00:16:34  -6.51  -3.96  -265.989111    2             
iter:   4  00:17:38  -6.34  -4.17  -265.989108    2             
iter:   5  00:18:41  -7.02  -4.38  -265.989085    2             
iter:   6  00:19:44  -7.27  -4.51  -265.989076    2             
iter:   7  00:20:47  -7.27  -4.64  -265.989060    2             
iter:   8  00:21:51  -8.44  -4.88  -265.989062    2             

Converged after 8 iterations.

Dipole moment: (33.078440, 25.443800, -0.681861) |e|*Ang

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

Kinetic:       -617.538134
Potential:     +463.185011
External:        +0.000000
XC:            -122.292859
Entropy (-ST):   -0.550205
Local:          +10.932023
--------------------------
Free energy:   -266.264164
Extrapolated:  -265.989062

Fermi level: -2.88028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15322    0.23469
  0   295     -3.06410    0.21568
  0   296     -3.03462    0.20599
  0   297     -2.90975    0.14329

  1   294     -3.24170    0.24344
  1   295     -3.15434    0.23485
  1   296     -3.11192    0.22756
  1   297     -2.99125    0.18802



Forces in eV/Ang:
  0 Cu   -0.00121    0.00664    0.04271
  1 Cu    0.00445   -0.00382    0.04866
  2 Cu   -0.00500   -0.00227    0.04324
  3 Cu    0.00036   -0.00293    0.05074
  4 Cu    0.00534    0.00013    0.01090
  5 Cu    0.00645    0.02690   -0.01731
  6 Cu    0.00007    0.00018   -0.01022
  7 Cu    0.00556    0.02316    0.00066
  8 Cu   -0.00280   -0.00082    0.00071
  9 Cu   -0.00160    0.00025   -0.00625
 10 Cu   -0.00062    0.00317    0.00142
 11 Cu   -0.00080   -0.00106   -0.00644
 12 Cu   -0.00148    0.00032   -0.00792
 13 Cu    0.00522   -0.00597   -0.00747
 14 Cu   -0.00533    0.01344   -0.03694
 15 Cu   -0.01135   -0.00438   -0.01355
 16 Cu   -0.00294    0.00369    0.04747
 17 Cu    0.00256    0.00687    0.03818
 18 Cu   -0.00032    0.00286    0.04680
 19 Cu    0.00590   -0.00147    0.04274
 20 Cu    0.00025   -0.00129   -0.01738
 21 Cu   -0.00698    0.02117   -0.00379
 22 Cu   -0.00466    0.01831   -0.01161
 23 Cu   -0.00164    0.00029   -0.00260
 24 Cu   -0.00099    0.00410    0.00162
 25 Cu   -0.00080    0.00010    0.00099
 26 Cu   -0.00175   -0.00376    0.00366
 27 Cu   -0.00232    0.00218    0.00374
 28 Cu   -0.00369    0.00443    0.00205
 29 Cu   -0.00582   -0.00190   -0.00718
 30 Cu    0.00751    0.00140    0.04524
 31 Cu   -0.00327   -0.00718    0.03088
 32 Cu   -0.00723    0.03802    0.05697
 33 Cu    0.00017    0.01443   -0.02530
 34 Cu   -0.00090   -0.00020    0.00213
 35 Cu   -0.00150   -0.00264    0.00011
 36 Cu    0.00048   -0.00046   -0.00737
 37 Cu   -0.00411    0.00061    0.00305
 38 Cu    0.00460    0.00765    0.04342
 39 Cu   -0.00724   -0.00035    0.04348
 40 Cu   -0.00296    0.01099   -0.02969
 41 Cu    0.00905   -0.02355    0.00250
 42 Cu    0.01958    0.01786   -0.01931
 43 Cu   -0.00275    0.00060    0.00055
 44 Cu   -0.00236    0.00414    0.00165
 45 Cu   -0.00246    0.00711    0.00322
 46 Cu    0.00146   -0.00177   -0.00734
 47 Cu   -0.00267    0.00260    0.00193
 48 H     0.01193    0.00743    0.00015
 49 H    -0.01171    0.00448    0.01469
 50 H    -0.00688    0.01143   -0.01024
 51 H    -0.00230   -0.01251   -0.02402
 52 H     0.00424   -0.01405   -0.01935
 53 H     0.02771   -0.00383   -0.00878
 54 H    -0.00681    0.00858    0.00343
 55 H     0.00191    0.00653   -0.01205
 56 H     0.01112   -0.02657   -0.01455
 57 H    -0.00152   -0.01065    0.00548
 58 H    -0.00753   -0.01684    0.00125
 59 H     0.00411   -0.01390    0.00482
 60 H     0.00751    0.00818    0.00888
 61 H    -0.00532   -0.00139    0.00041
 62 H    -0.00419   -0.00206    0.00067
 63 H    -0.00721   -0.00074   -0.00945
 64 H    -0.01148   -0.00400   -0.00593
 65 O     0.01800   -0.00939    0.02404
 66 O     0.02655   -0.04335    0.00521
 67 O     0.00549   -0.00358   -0.00179
 68 O    -0.00078   -0.00505    0.00029
 69 O    -0.01297   -0.00349   -0.00749
 70 O    -0.01151    0.00574    0.01875
 71 O     0.01986    0.01169   -0.01664
 72 O    -0.01964   -0.00380    0.00058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178853    1.506066   14.206228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454082    3.720519   14.199040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738818    1.501998   14.210158    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022118    3.719242   14.204677    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318174    4.479211   16.299518    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997823    2.284193   16.405074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.740041    4.449027   16.368310    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459622    2.262963   16.351493    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737044    5.930632   14.219031    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023130    8.172718   14.192439    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304624    5.944421   14.201744    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589319    8.178555   14.191209    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596244    6.710484   16.288732    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301627    8.942310   16.296027    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.025184    6.707348   16.287502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288596    1.506038   14.217892    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588521    3.719798   14.192703    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156879    4.480368   16.274268    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591449    2.249065   16.286020    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169486    5.947886   14.192029    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452373    8.172911   14.186732    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737285    8.922983   16.275754    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449221    6.701662   16.286335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169846    8.933378   16.275492    ( 0.0000,  0.0000,  0.0000)
  48 H      0.275602    1.243640   20.075293    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170716    2.102298   19.038547    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824156    2.143259   20.831717    ( 0.0000,  0.0000,  0.0000)
  51 H      2.889607    4.118780   19.604235    ( 0.0000,  0.0000,  0.0000)
  52 H      3.910967    3.555154   17.838729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.678309    3.567119   20.075254    ( 0.0000,  0.0000,  0.0000)
  54 H      0.891491    4.720075   19.039538    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483634    1.317569   20.757962    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239621    3.272966   19.989146    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430684    5.880387   20.824069    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707801    6.592676   20.953805    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814344    8.692827   20.052189    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008803    8.753978   19.024069    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612666    7.869928   20.430480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980812    8.500261   18.983232    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683757    5.589364   20.276173    ( 0.0000,  0.0000,  0.0000)
  64 H      4.550962    7.147355   20.543184    ( 0.0000,  0.0000,  0.0000)
  65 O      7.461432    2.121465   19.986403    ( 0.0000,  0.0000,  0.0000)
  66 O      3.868409    4.023551   19.354255    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101995    8.700164   19.946164    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844699    2.215941   21.021276    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002148    6.746282   21.067733    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832162    8.702968   19.996633    ( 0.0000,  0.0000,  0.0000)
  71 O      1.175982    4.446774   19.949250    ( 0.0000,  0.0000,  0.0000)
  72 O      5.053425    6.329297   20.825414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:23:32  -5.08   +inf  -265.990498    2             
iter:   2  00:24:35  -5.73  -3.76  -265.990164    2             
iter:   3  00:25:38  -6.56  -3.86  -265.989870    2             
iter:   4  00:26:42  -6.40  -4.16  -265.989808    2             
iter:   5  00:27:45  -6.97  -4.35  -265.989799    2             
iter:   6  00:28:48  -7.16  -4.52  -265.989807    2             
iter:   7  00:29:51  -7.22  -4.64  -265.989804    2             
iter:   8  00:30:55  -8.10  -4.85  -265.989804    2             

Converged after 8 iterations.

Dipole moment: (33.151859, 25.395091, -0.685195) |e|*Ang

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

Kinetic:       -617.658152
Potential:     +463.300891
External:        +0.000000
XC:            -122.290093
Entropy (-ST):   -0.550134
Local:          +10.932618
--------------------------
Free energy:   -266.264870
Extrapolated:  -265.989804

Fermi level: -2.88279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15588    0.23471
  0   295     -3.06655    0.21567
  0   296     -3.03680    0.20587
  0   297     -2.91223    0.14327

  1   294     -3.24455    0.24346
  1   295     -3.15691    0.23485
  1   296     -3.11439    0.22755
  1   297     -2.99370    0.18799



Forces in eV/Ang:
  0 Cu   -0.00128    0.00549    0.04310
  1 Cu    0.00401   -0.00374    0.04880
  2 Cu   -0.00465   -0.00350    0.04349
  3 Cu    0.00073   -0.00289    0.05096
  4 Cu    0.00510   -0.00010    0.01066
  5 Cu    0.00674    0.02643   -0.01633
  6 Cu    0.00017    0.00016   -0.00991
  7 Cu    0.00499    0.02271    0.00171
  8 Cu   -0.00158    0.00016    0.00235
  9 Cu   -0.00026   -0.00097   -0.00086
 10 Cu   -0.00064    0.00451    0.00375
 11 Cu   -0.00196   -0.00202   -0.00060
 12 Cu   -0.00193   -0.00070   -0.00456
 13 Cu    0.00585   -0.00807   -0.00601
 14 Cu   -0.00625    0.02031   -0.03457
 15 Cu   -0.01160   -0.00549   -0.01063
 16 Cu   -0.00333    0.00496    0.04769
 17 Cu    0.00263    0.00684    0.03866
 18 Cu   -0.00039    0.00407    0.04687
 19 Cu    0.00558   -0.00157    0.04299
 20 Cu   -0.00012   -0.00199   -0.01664
 21 Cu   -0.00715    0.02257   -0.00455
 22 Cu   -0.00463    0.01912   -0.01068
 23 Cu   -0.00170   -0.00161   -0.00082
 24 Cu   -0.00214    0.00317    0.00203
 25 Cu   -0.00103    0.00015   -0.00011
 26 Cu   -0.00171   -0.00170    0.00414
 27 Cu   -0.00219    0.00245    0.00540
 28 Cu   -0.00438    0.00439    0.00539
 29 Cu   -0.00522   -0.00201   -0.00238
 30 Cu    0.00724    0.00015    0.04539
 31 Cu   -0.00319   -0.00715    0.03110
 32 Cu   -0.00709    0.03669    0.05829
 33 Cu    0.00013    0.01441   -0.02507
 34 Cu   -0.00228    0.00108    0.00425
 35 Cu   -0.00143   -0.00198    0.00101
 36 Cu    0.00066   -0.00192   -0.00386
 37 Cu   -0.00376    0.00150    0.00649
 38 Cu    0.00506    0.00892    0.04373
 39 Cu   -0.00699   -0.00042    0.04374
 40 Cu   -0.00257    0.01037   -0.02898
 41 Cu    0.00878   -0.02334    0.00262
 42 Cu    0.01950    0.01928   -0.02013
 43 Cu   -0.00218    0.00059   -0.00026
 44 Cu   -0.00104    0.00327    0.00223
 45 Cu   -0.00260    0.00715    0.00495
 46 Cu    0.00102   -0.00178   -0.00274
 47 Cu   -0.00180    0.00250    0.00513
 48 H     0.01221    0.00304    0.00143
 49 H    -0.00797    0.00413    0.01918
 50 H    -0.00602    0.00899   -0.00825
 51 H     0.00334   -0.00879   -0.02433
 52 H     0.00693   -0.02057   -0.02191
 53 H     0.02710    0.00006   -0.00844
 54 H    -0.00592    0.00981   -0.00048
 55 H     0.00337    0.00105   -0.00927
 56 H     0.01494   -0.01757   -0.01480
 57 H    -0.00353   -0.00732    0.00588
 58 H    -0.00900   -0.01627    0.00127
 59 H    -0.00003   -0.01103    0.00403
 60 H     0.00531    0.00757    0.00982
 61 H    -0.00508   -0.00126   -0.00079
 62 H    -0.00391   -0.00245    0.00129
 63 H    -0.01217   -0.00774   -0.01275
 64 H    -0.00946   -0.00870   -0.00389
 65 O     0.00945   -0.00323    0.01321
 66 O     0.01595   -0.03706   -0.00511
 67 O     0.00439   -0.00675   -0.00160
 68 O     0.00091   -0.00663    0.00856
 69 O    -0.01011   -0.00554   -0.00898
 70 O    -0.00405    0.00510    0.01098
 71 O     0.01678    0.00656   -0.00988
 72 O    -0.01633    0.00476    0.00123

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178600    1.505966   14.206304    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453859    3.720595   14.198074    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738742    1.502112   14.210146    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022119    3.719210   14.203657    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318152    4.479239   16.299108    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997720    2.284453   16.405220    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739824    4.448550   16.366688    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459106    2.263075   16.350916    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736915    5.930939   14.218541    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023050    8.173168   14.192589    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304491    5.944362   14.201953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589199    8.178176   14.191481    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596075    6.710598   16.289295    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301328    8.942764   16.296338    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024654    6.707404   16.287012    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288609    1.505938   14.217996    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588427    3.719480   14.192781    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156834    4.480389   16.273891    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591165    2.249097   16.286457    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169334    5.947870   14.192186    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.452169    8.173354   14.186877    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737099    8.923551   16.276293    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449381    6.701699   16.285834    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169662    8.933729   16.275801    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277083    1.243869   20.075239    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169623    2.102647   19.040388    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823977    2.144235   20.830973    ( 0.0000,  0.0000,  0.0000)
  51 H      2.890319    4.116999   19.602914    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911190    3.553359   17.834768    ( 0.0000,  0.0000,  0.0000)
  53 H      0.680844    3.566882   20.074520    ( 0.0000,  0.0000,  0.0000)
  54 H      0.890507    4.720909   19.039514    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483420    1.318143   20.756735    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239441    3.269849   19.988930    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430625    5.879677   20.824597    ( 0.0000,  0.0000,  0.0000)
  58 H      6.707111    6.591357   20.953852    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814261    8.691379   20.052695    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009491    8.754674   19.025345    ( 0.0000,  0.0000,  0.0000)
  61 H      0.612343    7.869965   20.430523    ( 0.0000,  0.0000,  0.0000)
  62 H      0.980434    8.500075   18.983272    ( 0.0000,  0.0000,  0.0000)
  63 H      4.683292    5.589119   20.275464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.550079    7.147234   20.542690    ( 0.0000,  0.0000,  0.0000)
  65 O      7.462829    2.121514   19.987583    ( 0.0000,  0.0000,  0.0000)
  66 O      3.869624    4.021275   19.354501    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102108    8.699832   19.946135    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844590    2.216163   21.020677    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.002916    6.745555   21.067425    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831908    8.703183   19.997780    ( 0.0000,  0.0000,  0.0000)
  71 O      1.177550    4.447113   19.948134    ( 0.0000,  0.0000,  0.0000)
  72 O      5.051716    6.329062   20.825726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:34:40  -4.95   +inf  -265.991283    3             
iter:   2  00:35:44  -5.66  -3.73  -265.991063    3             
iter:   3  00:36:47  -6.32  -3.82  -265.990620    2             
iter:   4  00:37:50  -6.30  -4.09  -265.990553    3             
iter:   5  00:38:53  -6.71  -4.29  -265.990598    2             
iter:   6  00:39:57  -7.12  -4.38  -265.990586    2             
iter:   7  00:41:00  -6.67  -4.57  -265.990552    2             
iter:   8  00:42:03  -7.77  -4.75  -265.990540    2             

Converged after 8 iterations.

Dipole moment: (33.240447, 25.336852, -0.686485) |e|*Ang

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

Kinetic:       -617.365469
Potential:     +463.047253
External:        +0.000000
XC:            -122.330671
Entropy (-ST):   -0.550132
Local:          +10.933414
--------------------------
Free energy:   -266.265606
Extrapolated:  -265.990540

Fermi level: -2.88435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15749    0.23471
  0   295     -3.06811    0.21567
  0   296     -3.03822    0.20582
  0   297     -2.91383    0.14329

  1   294     -3.24647    0.24349
  1   295     -3.15845    0.23485
  1   296     -3.11592    0.22754
  1   297     -2.99512    0.18793



Forces in eV/Ang:
  0 Cu   -0.00116    0.00671    0.04222
  1 Cu    0.00461   -0.00403    0.04828
  2 Cu   -0.00506   -0.00214    0.04252
  3 Cu    0.00024   -0.00313    0.05028
  4 Cu    0.00510   -0.00112    0.00509
  5 Cu    0.00609    0.02680   -0.01840
  6 Cu    0.00162   -0.00090   -0.01360
  7 Cu    0.00575    0.02293   -0.00051
  8 Cu   -0.00237   -0.00082   -0.00025
  9 Cu   -0.00140   -0.00039    0.00036
 10 Cu   -0.00051    0.00306    0.00176
 11 Cu   -0.00050   -0.00087    0.00126
 12 Cu   -0.00270    0.00158   -0.00686
 13 Cu    0.00401   -0.00683   -0.00718
 14 Cu   -0.00541    0.02493   -0.03338
 15 Cu   -0.00928   -0.00493   -0.01096
 16 Cu   -0.00292    0.00346    0.04707
 17 Cu    0.00256    0.00709    0.03740
 18 Cu   -0.00031    0.00291    0.04637
 19 Cu    0.00592   -0.00134    0.04219
 20 Cu   -0.00032   -0.00142   -0.01585
 21 Cu   -0.00634    0.02320   -0.00767
 22 Cu   -0.00488    0.01832   -0.01021
 23 Cu   -0.00128   -0.00094   -0.00121
 24 Cu   -0.00149    0.00052    0.00079
 25 Cu    0.00055    0.00227   -0.00140
 26 Cu   -0.00196   -0.00134    0.00344
 27 Cu   -0.00254    0.00316    0.00016
 28 Cu   -0.00316   -0.00004    0.00111
 29 Cu   -0.00198   -0.00126   -0.00441
 30 Cu    0.00754    0.00156    0.04461
 31 Cu   -0.00330   -0.00744    0.03040
 32 Cu   -0.00738    0.03687    0.05751
 33 Cu   -0.00149    0.01346   -0.02851
 34 Cu   -0.00176    0.00028    0.00200
 35 Cu   -0.00162    0.00052   -0.00165
 36 Cu   -0.00037    0.00027   -0.00680
 37 Cu   -0.00382    0.00175    0.00209
 38 Cu    0.00458    0.00743    0.04287
 39 Cu   -0.00724   -0.00022    0.04285
 40 Cu   -0.00281    0.01093   -0.02839
 41 Cu    0.00891   -0.02208    0.00236
 42 Cu    0.01864    0.01983   -0.02321
 43 Cu   -0.00384    0.00264   -0.00149
 44 Cu   -0.00123    0.00090    0.00105
 45 Cu   -0.00261    0.00339   -0.00003
 46 Cu   -0.00160   -0.00062   -0.00500
 47 Cu   -0.00293   -0.00168    0.00030
 48 H     0.01318   -0.00339    0.00315
 49 H    -0.00387    0.00342    0.02356
 50 H    -0.00216    0.00545   -0.00546
 51 H     0.01479   -0.00675   -0.02427
 52 H     0.00997   -0.02591   -0.02802
 53 H     0.02644    0.00433   -0.00768
 54 H    -0.00513    0.01171   -0.00514
 55 H     0.00415   -0.00673   -0.00616
 56 H     0.01913   -0.01385   -0.00926
 57 H    -0.00571   -0.00300    0.00636
 58 H    -0.01082   -0.01499    0.00106
 59 H    -0.00618   -0.00774    0.00321
 60 H     0.00238    0.00668    0.01275
 61 H    -0.00451   -0.00085   -0.00249
 62 H    -0.00379   -0.00351   -0.00013
 63 H    -0.01311   -0.00723   -0.01016
 64 H    -0.01114   -0.00682   -0.00380
 65 O     0.00041    0.00558    0.00416
 66 O    -0.00261   -0.01553   -0.00678
 67 O     0.00249   -0.00997    0.00197
 68 O     0.00161   -0.00703    0.01706
 69 O    -0.00676   -0.00845   -0.00980
 70 O     0.00570    0.00421    0.00156
 71 O     0.01385    0.00056   -0.00247
 72 O    -0.01318   -0.00388   -0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.178293    1.505844   14.206369    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453606    3.720660   14.197112    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738657    1.502284   14.210168    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022112    3.719157   14.202663    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318066    4.479287   16.298570    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997713    2.284552   16.405170    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739498    4.448562   16.364339    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458397    2.263074   16.350090    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736761    5.931235   14.218012    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022940    8.173624   14.192758    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304371    5.944346   14.202132    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589040    8.177769   14.191822    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595857    6.710764   16.289865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300970    8.943206   16.296677    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024084    6.707426   16.286439    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288596    1.505836   14.218127    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588302    3.719172   14.192826    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156791    4.480406   16.273391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590804    2.249159   16.286943    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169106    5.947904   14.192314    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451941    8.173812   14.187046    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736862    8.924184   16.276840    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449512    6.701718   16.285242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169418    8.934037   16.276121    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278811    1.244036   20.075251    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168470    2.103073   19.042685    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823738    2.145361   20.830069    ( 0.0000,  0.0000,  0.0000)
  51 H      2.891288    4.115045   19.601011    ( 0.0000,  0.0000,  0.0000)
  52 H      3.911563    3.551328   17.830838    ( 0.0000,  0.0000,  0.0000)
  53 H      0.683932    3.566730   20.073626    ( 0.0000,  0.0000,  0.0000)
  54 H      0.889445    4.721975   19.039381    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483256    1.318613   20.755339    ( 0.0000,  0.0000,  0.0000)
  56 H      4.239693    3.266318   19.988503    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430452    5.878901   20.825247    ( 0.0000,  0.0000,  0.0000)
  58 H      6.706208    6.589731   20.953919    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814060    8.689782   20.053264    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010230    8.755503   19.026873    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611943    7.870007   20.430504    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979988    8.499831   18.983303    ( 0.0000,  0.0000,  0.0000)
  63 H      4.682590    5.588767   20.274515    ( 0.0000,  0.0000,  0.0000)
  64 H      4.548966    7.146992   20.542111    ( 0.0000,  0.0000,  0.0000)
  65 O      7.464212    2.121678   19.988848    ( 0.0000,  0.0000,  0.0000)
  66 O      3.870761    4.018575   19.354496    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102273    8.699311   19.946146    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844474    2.216314   21.020294    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.003821    6.744644   21.066930    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831775    8.703501   19.998962    ( 0.0000,  0.0000,  0.0000)
  71 O      1.179455    4.447441   19.946953    ( 0.0000,  0.0000,  0.0000)
  72 O      5.049713    6.328757   20.826007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:45:50  -4.74   +inf  -265.993761    3             
iter:   2  00:46:53  -5.24  -3.53  -265.992603    3             
iter:   3  00:47:56  -6.02  -3.64  -265.991512    2             
iter:   4  00:48:59  -6.06  -4.03  -265.991345    2             
iter:   5  00:50:03  -6.22  -4.19  -265.991357    2             
iter:   6  00:51:06  -6.87  -4.38  -265.991337    2             
iter:   7  00:52:09  -6.40  -4.47  -265.991325    2             
iter:   8  00:53:12  -7.59  -4.71  -265.991330    2             

Converged after 8 iterations.

Dipole moment: (33.344773, 25.278213, -0.689711) |e|*Ang

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

Kinetic:       -617.424893
Potential:     +463.111695
External:        +0.000000
XC:            -122.337411
Entropy (-ST):   -0.550049
Local:          +10.934305
--------------------------
Free energy:   -266.266354
Extrapolated:  -265.991330

Fermi level: -2.88666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15983    0.23472
  0   295     -3.07031    0.21564
  0   296     -3.04014    0.20568
  0   297     -2.91612    0.14328

  1   294     -3.24894    0.24350
  1   295     -3.16079    0.23486
  1   296     -3.11817    0.22753
  1   297     -2.99740    0.18791



Forces in eV/Ang:
  0 Cu   -0.00131    0.00528    0.04278
  1 Cu    0.00378   -0.00344    0.04768
  2 Cu   -0.00452   -0.00388    0.04348
  3 Cu    0.00092   -0.00264    0.04990
  4 Cu    0.00487   -0.00192    0.00628
  5 Cu    0.00660    0.02635   -0.01579
  6 Cu    0.00162   -0.00117   -0.01165
  7 Cu    0.00489    0.02265    0.00241
  8 Cu   -0.00145    0.00056    0.00088
  9 Cu   -0.00098   -0.00289    0.00445
 10 Cu   -0.00055    0.00329    0.00216
 11 Cu   -0.00052   -0.00296    0.00581
 12 Cu   -0.00244    0.00024   -0.00213
 13 Cu    0.00155   -0.00416   -0.00597
 14 Cu   -0.00423    0.02286   -0.02227
 15 Cu   -0.00682   -0.00298   -0.00759
 16 Cu   -0.00341    0.00544    0.04676
 17 Cu    0.00262    0.00642    0.03904
 18 Cu   -0.00037    0.00437    0.04505
 19 Cu    0.00558   -0.00188    0.04240
 20 Cu   -0.00032   -0.00205   -0.01483
 21 Cu   -0.00604    0.02472   -0.00820
 22 Cu   -0.00489    0.01952   -0.00957
 23 Cu   -0.00128   -0.00108   -0.00066
 24 Cu   -0.00309    0.00056    0.00063
 25 Cu   -0.00003    0.00164   -0.00307
 26 Cu   -0.00196    0.00274    0.00229
 27 Cu   -0.00239    0.00179    0.00140
 28 Cu   -0.00403   -0.00073    0.00249
 29 Cu   -0.00157   -0.00039    0.00184
 30 Cu    0.00717   -0.00028    0.04529
 31 Cu   -0.00315   -0.00692    0.03042
 32 Cu   -0.00725    0.03504    0.06063
 33 Cu   -0.00152    0.01321   -0.02701
 34 Cu   -0.00270    0.00169    0.00316
 35 Cu   -0.00157   -0.00002   -0.00055
 36 Cu   -0.00195   -0.00107   -0.00198
 37 Cu   -0.00277    0.00315    0.00256
 38 Cu    0.00514    0.00934    0.04282
 39 Cu   -0.00697   -0.00068    0.04323
 40 Cu   -0.00271    0.01045   -0.02742
 41 Cu    0.00847   -0.02141    0.00292
 42 Cu    0.01799    0.02156   -0.02402
 43 Cu   -0.00279    0.00189   -0.00300
 44 Cu    0.00075    0.00087    0.00082
 45 Cu   -0.00259    0.00126   -0.00065
 46 Cu   -0.00184    0.00040    0.00106
 47 Cu   -0.00162   -0.00165    0.00175
 48 H     0.00939   -0.00165    0.00437
 49 H    -0.00418    0.00260    0.01526
 50 H     0.00236    0.00190   -0.00222
 51 H     0.01546   -0.00653   -0.02027
 52 H     0.01276   -0.03033   -0.03207
 53 H     0.02359    0.00346   -0.00631
 54 H    -0.00173    0.01110   -0.00050
 55 H     0.00563   -0.01146   -0.00239
 56 H     0.01835   -0.00765   -0.00533
 57 H    -0.00528   -0.00429    0.00550
 58 H    -0.01040   -0.01346    0.00099
 59 H    -0.00418   -0.00444    0.00240
 60 H     0.00146    0.00674    0.00675
 61 H    -0.00472   -0.00237   -0.00314
 62 H    -0.00347   -0.00427   -0.00025
 63 H    -0.01217   -0.00292   -0.00460
 64 H    -0.01400   -0.00299   -0.00413
 65 O     0.00167    0.00517    0.00886
 66 O    -0.00191   -0.00329   -0.02877
 67 O     0.00079   -0.00993    0.00240
 68 O     0.00075   -0.00806    0.01857
 69 O    -0.00981   -0.00715   -0.00701
 70 O     0.00372    0.00199    0.00283
 71 O     0.01140    0.00233   -0.00750
 72 O    -0.01176   -0.01788   -0.00814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.177939    1.505724   14.206442    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453326    3.720654   14.196244    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738559    1.502527   14.210237    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022097    3.719032   14.201799    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317908    4.479321   16.298000    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997766    2.284514   16.404896    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739075    4.449079   16.361380    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457521    2.262983   16.349039    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736577    5.931521   14.217439    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022760    8.174088   14.192945    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304254    5.944364   14.202241    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588836    8.177420   14.192220    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595586    6.710952   16.290475    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300526    8.943614   16.297083    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023474    6.707426   16.285916    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288539    1.505761   14.218312    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588145    3.718862   14.192861    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156717    4.480384   16.272867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590377    2.249287   16.287502    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168813    5.947978   14.192376    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451732    8.174285   14.187239    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736567    8.924848   16.277390    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449602    6.701739   16.284688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.169133    8.934296   16.276490    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280731    1.244173   20.075371    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167249    2.103574   19.045311    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823522    2.146607   20.829020    ( 0.0000,  0.0000,  0.0000)
  51 H      2.892547    4.112869   19.598482    ( 0.0000,  0.0000,  0.0000)
  52 H      3.912145    3.549073   17.827178    ( 0.0000,  0.0000,  0.0000)
  53 H      0.687609    3.566651   20.072573    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888384    4.723293   19.039222    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483166    1.318877   20.753804    ( 0.0000,  0.0000,  0.0000)
  56 H      4.240451    3.262361   19.987920    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430160    5.878014   20.826018    ( 0.0000,  0.0000,  0.0000)
  58 H      6.705073    6.587783   20.954008    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813770    8.688090   20.053885    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011011    8.756488   19.028554    ( 0.0000,  0.0000,  0.0000)
  61 H      0.611457    7.870030   20.430391    ( 0.0000,  0.0000,  0.0000)
  62 H      0.979473    8.499513   18.983317    ( 0.0000,  0.0000,  0.0000)
  63 H      4.681650    5.588412   20.273398    ( 0.0000,  0.0000,  0.0000)
  64 H      4.547520    7.146710   20.541420    ( 0.0000,  0.0000,  0.0000)
  65 O      7.465598    2.121967   19.990326    ( 0.0000,  0.0000,  0.0000)
  66 O      3.871818    4.015602   19.353647    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102463    8.698579   19.946209    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844307    2.216398   21.020121    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.004955    6.743542   21.066288    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831739    8.703897   20.000219    ( 0.0000,  0.0000,  0.0000)
  71 O      1.181730    4.447787   19.945569    ( 0.0000,  0.0000,  0.0000)
  72 O      5.047388    6.328057   20.826135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:58:02  -4.68   +inf  -265.993333    3             
iter:   2  00:59:05  -5.68  -3.73  -265.992699    3             
iter:   3  01:00:08  -6.19  -3.80  -265.992261    2             
iter:   4  01:01:12  -5.77  -3.98  -265.992052    3             
iter:   5  01:02:15  -6.19  -4.15  -265.992127    2             
iter:   6  01:03:18  -6.61  -4.31  -265.992081    2             
iter:   7  01:04:22  -6.15  -4.41  -265.992071    2             
iter:   8  01:05:25  -7.32  -4.59  -265.992035    2             
iter:   9  01:06:28  -6.85  -4.64  -265.992026    2             
iter:  10  01:07:31  -7.76  -4.83  -265.992016    2             

Converged after 10 iterations.

Dipole moment: (33.469582, 25.220762, -0.690251) |e|*Ang

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

Kinetic:       -617.351259
Potential:     +463.051518
External:        +0.000000
XC:            -122.351598
Entropy (-ST):   -0.550015
Local:          +10.934331
--------------------------
Free energy:   -266.267024
Extrapolated:  -265.992016

Fermi level: -2.88715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16030    0.23471
  0   295     -3.07080    0.21563
  0   296     -3.04053    0.20564
  0   297     -2.91661    0.14328

  1   294     -3.24945    0.24350
  1   295     -3.16126    0.23485
  1   296     -3.11866    0.22753
  1   297     -2.99779    0.18786



Forces in eV/Ang:
  0 Cu   -0.00124    0.00574    0.04308
  1 Cu    0.00425   -0.00384    0.04878
  2 Cu   -0.00482   -0.00332    0.04353
  3 Cu    0.00056   -0.00298    0.05077
  4 Cu    0.00484   -0.00209    0.00280
  5 Cu    0.00624    0.02667   -0.01660
  6 Cu    0.00232   -0.00193   -0.01372
  7 Cu    0.00529    0.02294    0.00142
  8 Cu   -0.00234   -0.00016   -0.00179
  9 Cu   -0.00190   -0.00157    0.00372
 10 Cu   -0.00096    0.00189   -0.00042
 11 Cu   -0.00004   -0.00092    0.00563
 12 Cu   -0.00366    0.00107   -0.00310
 13 Cu   -0.00514    0.00080   -0.00262
 14 Cu   -0.00241    0.01557   -0.01612
 15 Cu   -0.00055    0.00008   -0.00366
 16 Cu   -0.00312    0.00470    0.04740
 17 Cu    0.00262    0.00693    0.03848
 18 Cu   -0.00033    0.00387    0.04636
 19 Cu    0.00579   -0.00149    0.04270
 20 Cu   -0.00082   -0.00139   -0.01374
 21 Cu   -0.00607    0.02473   -0.00969
 22 Cu   -0.00511    0.01862   -0.00868
 23 Cu   -0.00115   -0.00021   -0.00366
 24 Cu   -0.00273   -0.00182   -0.00082
 25 Cu    0.00036    0.00263   -0.00433
 26 Cu   -0.00203    0.00351    0.00098
 27 Cu   -0.00224    0.00202   -0.00236
 28 Cu   -0.00239   -0.00389    0.00067
 29 Cu    0.00204    0.00188   -0.00041
 30 Cu    0.00739    0.00036    0.04554
 31 Cu   -0.00322   -0.00731    0.03104
 32 Cu   -0.00761    0.03508    0.06078
 33 Cu   -0.00246    0.01261   -0.02883
 34 Cu   -0.00171    0.00080    0.00031
 35 Cu   -0.00133    0.00219   -0.00311
 36 Cu   -0.00283    0.00033   -0.00373
 37 Cu   -0.00241    0.00261    0.00022
 38 Cu    0.00483    0.00866    0.04317
 39 Cu   -0.00716   -0.00033    0.04341
 40 Cu   -0.00267    0.01110   -0.02642
 41 Cu    0.00847   -0.02049    0.00317
 42 Cu    0.01784    0.02157   -0.02544
 43 Cu   -0.00305    0.00261   -0.00386
 44 Cu    0.00050   -0.00118   -0.00061
 45 Cu   -0.00291   -0.00060   -0.00290
 46 Cu   -0.00573    0.00278   -0.00104
 47 Cu   -0.00295   -0.00435   -0.00021
 48 H    -0.00034    0.00520    0.00477
 49 H    -0.00409    0.00137    0.00072
 50 H     0.00322   -0.00259    0.00316
 51 H     0.00278   -0.00450   -0.01206
 52 H     0.01464   -0.03188   -0.03610
 53 H     0.01517   -0.00004   -0.00362
 54 H     0.00321    0.00857    0.00472
 55 H     0.00883   -0.01119    0.00421
 56 H     0.01047    0.01034   -0.00883
 57 H    -0.00324   -0.00753    0.00332
 58 H    -0.00872   -0.01057    0.00048
 59 H     0.00373    0.00096    0.00055
 60 H     0.00066    0.00606   -0.00494
 61 H    -0.00515   -0.00526   -0.00293
 62 H    -0.00232   -0.00433    0.00134
 63 H    -0.01495   -0.00747   -0.00550
 64 H    -0.01017   -0.00696   -0.00124
 65 O     0.00857   -0.00386    0.01672
 66 O     0.02090   -0.00500   -0.02386
 67 O     0.00101   -0.00594    0.00022
 68 O    -0.00037   -0.01290    0.01312
 69 O    -0.01439   -0.00243   -0.00313
 70 O    -0.00614   -0.00113    0.00839
 71 O     0.01154    0.00857   -0.01060
 72 O    -0.01134   -0.00981   -0.00789

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    O       O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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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     1.177494    1.505580   14.206443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452983    3.720594   14.195466    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738433    1.502815   14.210290    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022086    3.718871   14.201088    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317616    4.479352   16.297368    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997716    2.284428   16.404395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738578    4.450004   16.357781    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456604    2.262857   16.347790    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736358    5.931830   14.216709    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022503    8.174494   14.193117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304151    5.944453   14.202225    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588573    8.177163   14.192655    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595252    6.711166   16.291036    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300024    8.943882   16.297530    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022914    6.707456   16.285393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288462    1.505685   14.218473    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587956    3.718613   14.192811    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156590    4.480345   16.272275    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589874    2.249480   16.288098    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168429    5.948122   14.192330    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451538    8.174717   14.187425    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736190    8.925501   16.277893    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449535    6.701826   16.284128    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168758    8.934411   16.276873    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282602    1.244475   20.075639    ( 0.0000,  0.0000,  0.0000)
  49 H      7.165959    2.104145   19.047925    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823340    2.147921   20.827874    ( 0.0000,  0.0000,  0.0000)
  51 H      2.893767    4.110418   19.595324    ( 0.0000,  0.0000,  0.0000)
  52 H      3.912998    3.546750   17.824329    ( 0.0000,  0.0000,  0.0000)
  53 H      0.691823    3.566561   20.071387    ( 0.0000,  0.0000,  0.0000)
  54 H      0.887491    4.724853   19.039173    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483222    1.318923   20.752217    ( 0.0000,  0.0000,  0.0000)
  56 H      4.241663    3.258224   19.987047    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429780    5.876886   20.826874    ( 0.0000,  0.0000,  0.0000)
  58 H      6.703696    6.585500   20.954110    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813601    8.686434   20.054520    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011828    8.757651   19.030091    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610863    7.869967   20.430154    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978911    8.499111   18.983350    ( 0.0000,  0.0000,  0.0000)
  63 H      4.680358    5.587963   20.272012    ( 0.0000,  0.0000,  0.0000)
  64 H      4.545759    7.146286   20.540661    ( 0.0000,  0.0000,  0.0000)
  65 O      7.467169    2.122158   19.992302    ( 0.0000,  0.0000,  0.0000)
  66 O      3.873408    4.012111   19.351799    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102691    8.697706   19.946276    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844005    2.216327   21.019929    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.006511    6.742316   21.065579    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831547    8.704326   20.001735    ( 0.0000,  0.0000,  0.0000)
  71 O      1.184541    4.448316   19.943817    ( 0.0000,  0.0000,  0.0000)
  72 O      5.044635    6.327106   20.826098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:09:12  -4.68   +inf  -265.993176    3             
iter:   2  01:10:16  -5.94  -3.77  -265.992795    3             
iter:   3  01:11:19  -6.23  -3.93  -265.992747    3             
iter:   4  01:12:22  -6.54  -3.95  -265.992627    2             
iter:   5  01:13:26  -6.28  -4.13  -265.992687    2             
iter:   6  01:14:29  -6.76  -4.26  -265.992647    2             
iter:   7  01:15:32  -6.72  -4.43  -265.992603    2             
iter:   8  01:16:35  -8.08  -4.60  -265.992598    2             

Converged after 8 iterations.

Dipole moment: (33.631198, 25.174673, -0.689433) |e|*Ang

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

Kinetic:       -617.242795
Potential:     +462.950186
External:        +0.000000
XC:            -122.358580
Entropy (-ST):   -0.549990
Local:          +10.933587
--------------------------
Free energy:   -266.267593
Extrapolated:  -265.992598

Fermi level: -2.88681

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.16000    0.23472
  0   295     -3.07052    0.21565
  0   296     -3.04002    0.20558
  0   297     -2.91638    0.14334

  1   294     -3.24893    0.24349
  1   295     -3.16097    0.23486
  1   296     -3.11838    0.22754
  1   297     -2.99732    0.18780



Forces in eV/Ang:
  0 Cu   -0.00114    0.00725    0.04134
  1 Cu    0.00436   -0.00349    0.04723
  2 Cu   -0.00496   -0.00176    0.04200
  3 Cu    0.00052   -0.00260    0.04924
  4 Cu    0.00482   -0.00221   -0.00011
  5 Cu    0.00611    0.02789   -0.01737
  6 Cu    0.00259   -0.00243   -0.01570
  7 Cu    0.00536    0.02415    0.00077
  8 Cu   -0.00249   -0.00032   -0.00289
  9 Cu   -0.00270   -0.00074    0.00264
 10 Cu   -0.00106   -0.00010   -0.00301
 11 Cu    0.00092    0.00040    0.00465
 12 Cu   -0.00358    0.00234   -0.00135
 13 Cu   -0.00967    0.00561    0.00034
 14 Cu    0.00009    0.00672   -0.00291
 15 Cu    0.00442    0.00300   -0.00000
 16 Cu   -0.00318    0.00313    0.04616
 17 Cu    0.00253    0.00658    0.03757
 18 Cu   -0.00027    0.00236    0.04511
 19 Cu    0.00577   -0.00174    0.04134
 20 Cu   -0.00110   -0.00106   -0.01278
 21 Cu   -0.00588    0.02392   -0.01125
 22 Cu   -0.00534    0.01741   -0.00853
 23 Cu   -0.00094    0.00105   -0.00459
 24 Cu   -0.00223   -0.00322   -0.00135
 25 Cu    0.00036    0.00279   -0.00462
 26 Cu   -0.00196    0.00462   -0.00014
 27 Cu   -0.00231    0.00062   -0.00556
 28 Cu   -0.00166   -0.00590   -0.00018
 29 Cu    0.00374    0.00347    0.00094
 30 Cu    0.00745    0.00188    0.04400
 31 Cu   -0.00329   -0.00713    0.02947
 32 Cu   -0.00792    0.03552    0.06060
 33 Cu   -0.00308    0.01220   -0.03101
 34 Cu   -0.00122    0.00031   -0.00128
 35 Cu   -0.00126    0.00362   -0.00441
 36 Cu   -0.00446    0.00204   -0.00343
 37 Cu   -0.00192    0.00206   -0.00015
 38 Cu    0.00484    0.00709    0.04187
 39 Cu   -0.00705   -0.00058    0.04215
 40 Cu   -0.00276    0.01149   -0.02543
 41 Cu    0.00835   -0.01964    0.00313
 42 Cu    0.01740    0.02091   -0.02711
 43 Cu   -0.00254    0.00261   -0.00395
 44 Cu    0.00039   -0.00266   -0.00136
 45 Cu   -0.00255   -0.00442   -0.00395
 46 Cu   -0.00703    0.00422   -0.00025
 47 Cu   -0.00312   -0.00550   -0.00201
 48 H    -0.00277    0.00311    0.00706
 49 H     0.00209    0.00104    0.01120
 50 H    -0.00125   -0.00569    0.00966
 51 H     0.01112   -0.00570   -0.01192
 52 H     0.01638   -0.03068   -0.03849
 53 H     0.01277    0.00103   -0.00280
 54 H     0.00299    0.01139   -0.00240
 55 H     0.01009   -0.01292    0.00891
 56 H     0.00302    0.02502   -0.01467
 57 H    -0.00613   -0.00336    0.00402
 58 H    -0.01180   -0.00983   -0.00085
 59 H     0.00223    0.00428    0.00029
 60 H    -0.00253    0.00520    0.00319
 61 H    -0.00574   -0.00710   -0.00280
 62 H    -0.00176   -0.00480    0.00167
 63 H    -0.01886   -0.01330   -0.00903
 64 H    -0.00769   -0.01201    0.00101
 65 O    -0.00026    0.00222   -0.00404
 66 O     0.01685   -0.00175   -0.01144
 67 O    -0.00194   -0.00479   -0.00072
 68 O     0.00839   -0.01289    0.00835
 69 O    -0.00856   -0.00761   -0.00056
 70 O     0.00166   -0.00387   -0.00956
 71 O     0.01384    0.00202    0.00120
 72 O    -0.01012   -0.00229   -0.00588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176931    1.505400   14.206324    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452541    3.720500   14.194750    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738272    1.503091   14.210242    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022110    3.718710   14.200518    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317166    4.479412   16.296729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997414    2.284424   16.403694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.738078    4.451093   16.353849    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455789    2.262773   16.346406    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736107    5.932213   14.215761    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022175    8.174789   14.193260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304068    5.944625   14.202059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588245    8.177043   14.193098    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594847    6.711356   16.291446    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.299483    8.943923   16.298006    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022460    6.707565   16.284917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288387    1.505588   14.218547    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587734    3.718477   14.192625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156355    4.480336   16.271626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589297    2.249726   16.288737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167960    5.948342   14.192163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451357    8.175057   14.187582    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735732    8.926024   16.278323    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449251    6.702032   16.283593    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168271    8.934324   16.277223    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284326    1.244901   20.076153    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164807    2.104794   19.050853    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823033    2.149257   20.826754    ( 0.0000,  0.0000,  0.0000)
  51 H      2.895183    4.107565   19.591398    ( 0.0000,  0.0000,  0.0000)
  52 H      3.914179    3.544626   17.822881    ( 0.0000,  0.0000,  0.0000)
  53 H      0.696606    3.566489   20.070063    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886811    4.726779   19.039004    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483450    1.318699   20.750652    ( 0.0000,  0.0000,  0.0000)
  56 H      4.243196    3.254205   19.985686    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429208    5.875611   20.827845    ( 0.0000,  0.0000,  0.0000)
  58 H      6.701949    6.582852   20.954184    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813522    8.684927   20.055159    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012586    8.758987   19.031728    ( 0.0000,  0.0000,  0.0000)
  61 H      0.610138    7.869766   20.429769    ( 0.0000,  0.0000,  0.0000)
  62 H      0.978319    8.498613   18.983405    ( 0.0000,  0.0000,  0.0000)
  63 H      4.678563    5.587259   20.270182    ( 0.0000,  0.0000,  0.0000)
  64 H      4.543716    7.145559   20.539890    ( 0.0000,  0.0000,  0.0000)
  65 O      7.468647    2.122440   19.994179    ( 0.0000,  0.0000,  0.0000)
  66 O      3.875451    4.008011   19.349159    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102873    8.696718   19.946315    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843797    2.216134   21.019443    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.008356    6.740767   21.064882    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831437    8.704727   20.002969    ( 0.0000,  0.0000,  0.0000)
  71 O      1.188097    4.448821   19.942009    ( 0.0000,  0.0000,  0.0000)
  72 O      5.041412    6.326134   20.825958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:21:25  -4.59   +inf  -265.994370    3             
iter:   2  01:22:28  -5.54  -3.62  -265.993560    3             
iter:   3  01:23:32  -6.19  -3.75  -265.993241    2             
iter:   4  01:24:35  -6.35  -3.89  -265.993079    3             
iter:   5  01:25:38  -6.11  -4.06  -265.993046    2             
iter:   6  01:26:41  -6.90  -4.31  -265.993020    2             
iter:   7  01:27:45  -6.32  -4.38  -265.993015    2             
iter:   8  01:28:48  -7.66  -4.60  -265.993014    2             

Converged after 8 iterations.

Dipole moment: (33.817503, 25.147907, -0.688429) |e|*Ang

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

Kinetic:       -617.592104
Potential:     +463.262747
External:        +0.000000
XC:            -122.325061
Entropy (-ST):   -0.549950
Local:          +10.936379
--------------------------
Free energy:   -266.267989
Extrapolated:  -265.993014

Fermi level: -2.88481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15810    0.23473
  0   295     -3.06854    0.21566
  0   296     -3.03797    0.20556
  0   297     -2.91440    0.14336

  1   294     -3.24633    0.24345
  1   295     -3.15901    0.23486
  1   296     -3.11649    0.22756
  1   297     -2.99532    0.18780



Forces in eV/Ang:
  0 Cu   -0.00137    0.00446    0.04591
  1 Cu    0.00384   -0.00302    0.05142
  2 Cu   -0.00432   -0.00460    0.04627
  3 Cu    0.00090   -0.00218    0.05317
  4 Cu    0.00478   -0.00252   -0.00006
  5 Cu    0.00641    0.02629   -0.01482
  6 Cu    0.00261   -0.00256   -0.01432
  7 Cu    0.00478    0.02272    0.00350
  8 Cu   -0.00201   -0.00026   -0.00124
  9 Cu   -0.00314   -0.00089    0.00494
 10 Cu   -0.00159   -0.00242   -0.00247
 11 Cu    0.00117    0.00076    0.00683
 12 Cu   -0.00404    0.00068    0.00364
 13 Cu   -0.01418    0.01002    0.00555
 14 Cu    0.00163   -0.00548    0.01654
 15 Cu    0.00845    0.00632    0.00733
 16 Cu   -0.00313    0.00615    0.04922
 17 Cu    0.00279    0.00595    0.04041
 18 Cu   -0.00042    0.00512    0.04811
 19 Cu    0.00560   -0.00240    0.04452
 20 Cu   -0.00113   -0.00069   -0.01180
 21 Cu   -0.00525    0.02510   -0.01284
 22 Cu   -0.00548    0.01864   -0.00893
 23 Cu   -0.00075    0.00139   -0.00353
 24 Cu   -0.00235   -0.00210   -0.00152
 25 Cu    0.00018    0.00194   -0.00369
 26 Cu   -0.00167    0.00622   -0.00237
 27 Cu   -0.00241   -0.00230   -0.00311
 28 Cu   -0.00191   -0.00371    0.00079
 29 Cu    0.00409    0.00324    0.00440
 30 Cu    0.00706   -0.00083    0.04838
 31 Cu   -0.00313   -0.00622    0.03385
 32 Cu   -0.00812    0.03333    0.06321
 33 Cu   -0.00346    0.01211   -0.03017
 34 Cu   -0.00108    0.00010   -0.00029
 35 Cu   -0.00115    0.00320   -0.00182
 36 Cu   -0.00473    0.00076    0.00242
 37 Cu   -0.00115    0.00223   -0.00021
 38 Cu    0.00496    0.01013    0.04468
 39 Cu   -0.00713   -0.00122    0.04514
 40 Cu   -0.00294    0.01200   -0.02439
 41 Cu    0.00796   -0.01814    0.00251
 42 Cu    0.01633    0.02238   -0.02900
 43 Cu   -0.00215    0.00177   -0.00294
 44 Cu    0.00039   -0.00135   -0.00177
 45 Cu   -0.00249   -0.00302   -0.00295
 46 Cu   -0.00736    0.00351    0.00390
 47 Cu   -0.00235   -0.00261   -0.00036
 48 H    -0.00612    0.00002    0.00791
 49 H     0.00380    0.00001   -0.00018
 50 H     0.00462   -0.01063    0.01483
 51 H     0.02476   -0.00562   -0.01373
 52 H     0.01718   -0.02540   -0.03499
 53 H     0.00873    0.00451   -0.00212
 54 H     0.00897    0.00831    0.00312
 55 H     0.01137   -0.01340    0.01401
 56 H    -0.00110    0.03075   -0.01543
 57 H    -0.00668   -0.00244    0.00297
 58 H    -0.01036   -0.00754   -0.00231
 59 H     0.00100    0.00854   -0.00130
 60 H    -0.00359    0.00422   -0.00719
 61 H    -0.00395   -0.00604   -0.00377
 62 H    -0.00063   -0.00517   -0.00005
 63 H    -0.01537   -0.00569   -0.00288
 64 H    -0.01082   -0.00542   -0.00087
 65 O     0.00018    0.00834   -0.00290
 66 O     0.00012    0.00808   -0.02265
 67 O    -0.00471   -0.00433    0.00270
 68 O     0.00261   -0.01270    0.00632
 69 O    -0.00798   -0.00879    0.00269
 70 O     0.00264   -0.00661   -0.00632
 71 O     0.01332   -0.00228   -0.00369
 72 O    -0.01112   -0.02224   -0.00887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.176252    1.505181   14.206127    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451972    3.720363   14.194196    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738050    1.503270   14.210100    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022183    3.718566   14.200195    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316516    4.479448   16.296266    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996651    2.284684   16.402974    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737630    4.451917   16.350280    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455235    2.262861   16.345142    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735825    5.932688   14.214606    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021759    8.175000   14.193363    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303999    5.944862   14.201754    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587852    8.177144   14.193472    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594353    6.711414   16.291775    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298884    8.943788   16.298556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022139    6.707759   16.284624    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288319    1.505462   14.218561    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587478    3.718456   14.192377    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155988    4.480317   16.271126    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588662    2.250045   16.289424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167406    5.948621   14.191892    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.451193    8.175340   14.187693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735181    8.926455   16.278707    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448704    6.702349   16.283240    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167683    8.934113   16.277599    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285756    1.245354   20.076984    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163882    2.105497   19.053720    ( 0.0000,  0.0000,  0.0000)
  50 H      5.822801    2.150436   20.825836    ( 0.0000,  0.0000,  0.0000)
  51 H      2.897341    4.104244   19.586553    ( 0.0000,  0.0000,  0.0000)
  52 H      3.915791    3.542907   17.823160    ( 0.0000,  0.0000,  0.0000)
  53 H      0.701899    3.566569   20.068600    ( 0.0000,  0.0000,  0.0000)
  54 H      0.886610    4.729010   19.038900    ( 0.0000,  0.0000,  0.0000)
  55 H      4.483926    1.318134   20.749286    ( 0.0000,  0.0000,  0.0000)
  56 H      4.244946    3.250538   19.983776    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428395    5.874200   20.828910    ( 0.0000,  0.0000,  0.0000)
  58 H      6.699827    6.579867   20.954171    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813500    8.683753   20.055744    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013236    8.760485   19.033087    ( 0.0000,  0.0000,  0.0000)
  61 H      0.609329    7.869440   20.429177    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977734    8.497989   18.983425    ( 0.0000,  0.0000,  0.0000)
  63 H      4.676314    5.586544   20.268083    ( 0.0000,  0.0000,  0.0000)
  64 H      4.541233    7.144735   20.539037    ( 0.0000,  0.0000,  0.0000)
  65 O      7.470032    2.123053   19.995981    ( 0.0000,  0.0000,  0.0000)
  66 O      3.877392    4.003562   19.345205    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102896    8.695613   19.946449    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843487    2.215793   21.018556    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.010513    6.738800   21.064318    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831456    8.705001   20.003996    ( 0.0000,  0.0000,  0.0000)
  71 O      1.192493    4.449143   19.939955    ( 0.0000,  0.0000,  0.0000)
  72 O      5.037617    6.324399   20.825587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:33:35  -4.38   +inf  -265.998362    3             
iter:   2  01:34:38  -4.89  -3.37  -265.996600    3             
iter:   3  01:35:41  -5.73  -3.47  -265.993846    2             
iter:   4  01:36:44  -5.37  -3.90  -265.993440    3             
iter:   5  01:37:48  -5.99  -4.09  -265.993511    3             
iter:   6  01:38:51  -6.67  -4.18  -265.993378    2             
iter:   7  01:39:54  -5.95  -4.36  -265.993363    2             
iter:   8  01:40:57  -7.33  -4.50  -265.993360    2             
iter:   9  01:42:01  -6.80  -4.59  -265.993323    2             
iter:  10  01:43:04  -8.06  -4.86  -265.993320    2             

Converged after 10 iterations.

Dipole moment: (34.029339, 25.138604, -0.682618) |e|*Ang

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

Kinetic:       -617.413470
Potential:     +463.099464
External:        +0.000000
XC:            -122.343399
Entropy (-ST):   -0.549925
Local:          +10.939049
--------------------------
Free energy:   -266.268282
Extrapolated:  -265.993320

Fermi level: -2.88063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15385    0.23472
  0   295     -3.06465    0.21574
  0   296     -3.03380    0.20557
  0   297     -2.91043    0.14349

  1   294     -3.24149    0.24341
  1   295     -3.15488    0.23487
  1   296     -3.11251    0.22761
  1   297     -2.99092    0.18770



Forces in eV/Ang:
  0 Cu   -0.00122    0.00589    0.04297
  1 Cu    0.00441   -0.00389    0.04873
  2 Cu   -0.00499   -0.00315    0.04366
  3 Cu    0.00048   -0.00303    0.05053
  4 Cu    0.00480   -0.00231   -0.00182
  5 Cu    0.00570    0.02705   -0.01733
  6 Cu    0.00255   -0.00353   -0.01690
  7 Cu    0.00535    0.02343    0.00110
  8 Cu   -0.00148    0.00021   -0.00017
  9 Cu   -0.00188    0.00177    0.00220
 10 Cu   -0.00168   -0.00308   -0.00476
 11 Cu   -0.00053    0.00296    0.00245
 12 Cu   -0.00313    0.00198    0.00310
 13 Cu   -0.01379    0.01008    0.00694
 14 Cu    0.00166   -0.01103    0.02491
 15 Cu    0.00809    0.00643    0.00876
 16 Cu   -0.00287    0.00453    0.04717
 17 Cu    0.00263    0.00691    0.03880
 18 Cu   -0.00029    0.00363    0.04603
 19 Cu    0.00597   -0.00133    0.04238
 20 Cu   -0.00095    0.00032   -0.01284
 21 Cu   -0.00520    0.02419   -0.01398
 22 Cu   -0.00574    0.01834   -0.01077
 23 Cu   -0.00118    0.00063   -0.00139
 24 Cu   -0.00087   -0.00259   -0.00165
 25 Cu   -0.00221    0.00170   -0.00316
 26 Cu   -0.00148    0.00574   -0.00371
 27 Cu   -0.00171   -0.00185   -0.00435
 28 Cu   -0.00046   -0.00199    0.00007
 29 Cu    0.00225    0.00383    0.00236
 30 Cu    0.00759    0.00056    0.04577
 31 Cu   -0.00326   -0.00740    0.03115
 32 Cu   -0.00857    0.03320    0.06030
 33 Cu   -0.00392    0.01121   -0.03306
 34 Cu   -0.00128   -0.00016    0.00018
 35 Cu   -0.00104    0.00272   -0.00188
 36 Cu   -0.00460    0.00293    0.00176
 37 Cu   -0.00089   -0.00163   -0.00350
 38 Cu    0.00460    0.00853    0.04261
 39 Cu   -0.00733   -0.00016    0.04316
 40 Cu   -0.00369    0.01309   -0.02524
 41 Cu    0.00783   -0.01703    0.00032
 42 Cu    0.01595    0.02169   -0.03018
 43 Cu    0.00094    0.00127   -0.00226
 44 Cu   -0.00122   -0.00250   -0.00237
 45 Cu   -0.00182   -0.00546   -0.00438
 46 Cu   -0.00640    0.00265    0.00242
 47 Cu   -0.00375   -0.00084   -0.00084
 48 H    -0.01338    0.00344    0.00715
 49 H     0.00413   -0.00139   -0.01536
 50 H     0.00905   -0.01498    0.01929
 51 H     0.00920   -0.00141   -0.01053
 52 H     0.01760   -0.01866   -0.02603
 53 H     0.00234    0.00487   -0.00138
 54 H     0.01444    0.00494    0.00758
 55 H     0.01047   -0.01730    0.01651
 56 H    -0.00284    0.03231   -0.01793
 57 H    -0.00463   -0.00797    0.00055
 58 H    -0.00500   -0.00573   -0.00335
 59 H     0.00308    0.01165   -0.00294
 60 H    -0.00438    0.00264   -0.01618
 61 H    -0.00272   -0.00530   -0.00279
 62 H     0.00085   -0.00399    0.00090
 63 H    -0.01872   -0.01275   -0.00935
 64 H    -0.00558   -0.01221    0.00122
 65 O     0.00575    0.00508    0.00500
 66 O     0.01749    0.01599   -0.01608
 67 O    -0.00780   -0.00373    0.00106
 68 O     0.00197   -0.00611    0.00729
 69 O    -0.01408   -0.00215    0.00564
 70 O     0.00032   -0.01030   -0.00309
 71 O     0.01391   -0.00105   -0.00406
 72 O    -0.01183   -0.00396   -0.00023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.175462    1.504943   14.205890    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451312    3.720295   14.193724    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737754    1.503311   14.209751    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022234    3.718539   14.199982    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315674    4.479521   16.295985    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995352    2.285271   16.402334    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737242    4.452193   16.347560    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454972    2.263159   16.344103    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735487    5.933229   14.213320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021304    8.175090   14.193413    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303840    5.945168   14.201311    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587390    8.177485   14.193705    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593786    6.711345   16.291953    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298276    8.943529   16.299162    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021895    6.708086   16.284457    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288240    1.505297   14.218534    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587185    3.718553   14.192054    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155464    4.480388   16.270769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587969    2.250285   16.290022    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166887    5.948949   14.191529    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450977    8.175507   14.187722    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734550    8.926671   16.278971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447888    6.702763   16.283036    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166916    8.933839   16.277985    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286525    1.245986   20.078156    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163239    2.106200   19.055850    ( 0.0000,  0.0000,  0.0000)
  50 H      5.822860    2.151205   20.825374    ( 0.0000,  0.0000,  0.0000)
  51 H      2.899719    4.100582   19.580844    ( 0.0000,  0.0000,  0.0000)
  52 H      3.917981    3.541798   17.825511    ( 0.0000,  0.0000,  0.0000)
  53 H      0.707489    3.566844   20.067011    ( 0.0000,  0.0000,  0.0000)
  54 H      0.887209    4.731454   19.039069    ( 0.0000,  0.0000,  0.0000)
  55 H      4.484677    1.316967   20.748290    ( 0.0000,  0.0000,  0.0000)
  56 H      4.246853    3.247446   19.981150    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427389    5.872390   20.829981    ( 0.0000,  0.0000,  0.0000)
  58 H      6.697499    6.576572   20.954013    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813635    8.683110   20.056191    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013716    8.762103   19.033723    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608466    7.868985   20.428393    ( 0.0000,  0.0000,  0.0000)
  62 H      0.977219    8.497260   18.983447    ( 0.0000,  0.0000,  0.0000)
  63 H      4.673363    5.585488   20.265419    ( 0.0000,  0.0000,  0.0000)
  64 H      4.538471    7.143493   20.538188    ( 0.0000,  0.0000,  0.0000)
  65 O      7.471561    2.123911   19.998037    ( 0.0000,  0.0000,  0.0000)
  66 O      3.879979    3.999102   19.340042    ( 0.0000,  0.0000,  0.0000)
  67 O      1.102596    8.694391   19.946624    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843052    2.215515   21.017317    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.013300    6.736642   21.064032    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831523    8.704953   20.004910    ( 0.0000,  0.0000,  0.0000)
  71 O      1.197860    4.449314   19.937608    ( 0.0000,  0.0000,  0.0000)
  72 O      5.033144    6.322568   20.825306    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:45:48  -4.46   +inf  -265.994717    3             
iter:   2  01:46:52  -5.63  -3.65  -265.994373    3             
iter:   3  01:47:55  -6.36  -3.77  -265.994070    2             
iter:   4  01:48:58  -5.85  -3.86  -265.993813    3             
iter:   5  01:50:01  -6.37  -4.05  -265.993764    3             
iter:   6  01:51:05  -7.26  -4.29  -265.993762    2             
iter:   7  01:52:08  -6.62  -4.35  -265.993753    2             
iter:   8  01:53:11  -7.59  -4.62  -265.993738    2             

Converged after 8 iterations.

Dipole moment: (34.289806, 25.147196, -0.675810) |e|*Ang

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

Kinetic:       -617.551505
Potential:     +463.206769
External:        +0.000000
XC:            -122.312282
Entropy (-ST):   -0.549906
Local:          +10.938232
--------------------------
Free energy:   -266.268691
Extrapolated:  -265.993738

Fermi level: -2.87494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14806    0.23471
  0   295     -3.05927    0.21584
  0   296     -3.02840    0.20567
  0   297     -2.90502    0.14366

  1   294     -3.23497    0.24335
  1   295     -3.14922    0.23488
  1   296     -3.10704    0.22765
  1   297     -2.98509    0.18763



Forces in eV/Ang:
  0 Cu   -0.00124    0.00642    0.04331
  1 Cu    0.00421   -0.00372    0.04930
  2 Cu   -0.00484   -0.00269    0.04408
  3 Cu    0.00070   -0.00285    0.05097
  4 Cu    0.00490   -0.00194   -0.00320
  5 Cu    0.00567    0.02737   -0.01811
  6 Cu    0.00183   -0.00383   -0.01814
  7 Cu    0.00512    0.02382    0.00052
  8 Cu    0.00121    0.00142    0.00101
  9 Cu    0.00001    0.00319    0.00153
 10 Cu   -0.00155   -0.00369   -0.00506
 11 Cu   -0.00207    0.00380   -0.00028
 12 Cu   -0.00208    0.00213    0.00435
 13 Cu   -0.00878    0.00630    0.00675
 14 Cu    0.00069   -0.00994    0.02714
 15 Cu    0.00514    0.00439    0.00815
 16 Cu   -0.00298    0.00398    0.04764
 17 Cu    0.00265    0.00672    0.03945
 18 Cu   -0.00029    0.00305    0.04669
 19 Cu    0.00585   -0.00143    0.04268
 20 Cu   -0.00110    0.00098   -0.01324
 21 Cu   -0.00511    0.02304   -0.01596
 22 Cu   -0.00595    0.01811   -0.01235
 23 Cu   -0.00112   -0.00108    0.00442
 24 Cu   -0.00005   -0.00138   -0.00184
 25 Cu   -0.00321    0.00049   -0.00125
 26 Cu   -0.00087    0.00328   -0.00578
 27 Cu   -0.00160   -0.00387   -0.00534
 28 Cu   -0.00159    0.00183   -0.00097
 29 Cu   -0.00166    0.00083    0.00158
 30 Cu    0.00748    0.00105    0.04620
 31 Cu   -0.00326   -0.00732    0.03137
 32 Cu   -0.00899    0.03313    0.05862
 33 Cu   -0.00388    0.01092   -0.03507
 34 Cu   -0.00306    0.00062    0.00035
 35 Cu   -0.00120    0.00221   -0.00045
 36 Cu   -0.00329    0.00312    0.00189
 37 Cu   -0.00075   -0.00201   -0.00336
 38 Cu    0.00474    0.00802    0.04288
 39 Cu   -0.00721   -0.00025    0.04359
 40 Cu   -0.00407    0.01377   -0.02539
 41 Cu    0.00758   -0.01559   -0.00174
 42 Cu    0.01539    0.02090   -0.03235
 43 Cu    0.00263    0.00021   -0.00074
 44 Cu   -0.00193   -0.00185   -0.00279
 45 Cu   -0.00106   -0.00545   -0.00431
 46 Cu   -0.00188   -0.00132    0.00128
 47 Cu   -0.00162    0.00286   -0.00224
 48 H    -0.01332   -0.00069    0.00803
 49 H     0.01472   -0.00064    0.00689
 50 H     0.00248   -0.01578    0.02389
 51 H     0.00416    0.00233   -0.01482
 52 H     0.01822   -0.00966   -0.01009
 53 H     0.00062    0.00453   -0.00169
 54 H     0.01544    0.00767   -0.00194
 55 H     0.01147   -0.01188    0.01914
 56 H     0.00440    0.02125   -0.01763
 57 H    -0.01176    0.00151    0.00395
 58 H    -0.01093   -0.00760   -0.00501
 59 H     0.00187    0.01246   -0.00309
 60 H    -0.00832    0.00096   -0.00039
 61 H    -0.00326   -0.00463   -0.00094
 62 H     0.00142   -0.00329    0.00098
 63 H    -0.01376   -0.00087   -0.00306
 64 H    -0.01081   -0.00635   -0.00240
 65 O    -0.00962    0.01184   -0.03062
 66 O     0.01089    0.02925   -0.01006
 67 O    -0.00923   -0.00366   -0.00004
 68 O     0.01058   -0.00851    0.00466
 69 O     0.00383   -0.01754    0.00303
 70 O     0.00598   -0.00741   -0.02795
 71 O     0.02180   -0.00643    0.01093
 72 O    -0.01479   -0.02712   -0.00350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174697    1.504754   14.205678    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450647    3.720373   14.193321    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737383    1.503176   14.209165    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022186    3.718685   14.199764    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314695    4.479663   16.295944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.993680    2.286081   16.401873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736877    4.451954   16.345975    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454904    2.263616   16.343342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735094    5.933743   14.212201    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020843    8.175110   14.193390    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303533    5.945495   14.200807    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586883    8.177979   14.193679    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593142    6.711063   16.291906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297599    8.943331   16.299761    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021557    6.708429   16.284384    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.288045    1.505140   14.218493    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586839    3.718756   14.191715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154812    4.480584   16.270547    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587225    2.250426   16.290507    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166488    5.949285   14.191136    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450673    8.175580   14.187635    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733867    8.926647   16.279080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446990    6.703101   16.282926    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166058    8.933683   16.278298    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286607    1.246604   20.079730    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163371    2.106914   19.058256    ( 0.0000,  0.0000,  0.0000)
  50 H      5.822967    2.151390   20.825774    ( 0.0000,  0.0000,  0.0000)
  51 H      2.902177    4.096840   19.574163    ( 0.0000,  0.0000,  0.0000)
  52 H      3.920934    3.541208   17.829579    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713243    3.567323   20.065291    ( 0.0000,  0.0000,  0.0000)
  54 H      0.888671    4.734260   19.039104    ( 0.0000,  0.0000,  0.0000)
  55 H      4.485852    1.315332   20.747957    ( 0.0000,  0.0000,  0.0000)
  56 H      4.249170    3.244793   19.977746    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425829    5.870614   20.831227    ( 0.0000,  0.0000,  0.0000)
  58 H      6.694661    6.572871   20.953616    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813872    8.683077   20.056485    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013815    8.763769   19.034324    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607491    7.868375   20.427515    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976792    8.496422   18.983492    ( 0.0000,  0.0000,  0.0000)
  63 H      4.669832    5.584540   20.262510    ( 0.0000,  0.0000,  0.0000)
  64 H      4.535173    7.142030   20.537193    ( 0.0000,  0.0000,  0.0000)
  65 O      7.472556    2.125348   19.998663    ( 0.0000,  0.0000,  0.0000)
  66 O      3.883000    3.995523   19.334033    ( 0.0000,  0.0000,  0.0000)
  67 O      1.101868    8.693025   19.946796    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842974    2.215051   21.015838    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.015918    6.733585   21.063913    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831895    8.704641   20.004510    ( 0.0000,  0.0000,  0.0000)
  71 O      1.204514    4.449107   19.935702    ( 0.0000,  0.0000,  0.0000)
  72 O      5.027863    6.319503   20.824926    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:00  -4.41   +inf  -265.996263    2             
iter:   2  01:59:03  -5.30  -3.60  -265.995646    3             
iter:   3  02:00:07  -5.87  -3.57  -265.995121    2             
iter:   4  02:01:10  -5.82  -3.80  -265.994576    3             
iter:   5  02:02:13  -6.33  -3.97  -265.994435    2             
iter:   6  02:03:16  -6.53  -4.15  -265.994428    2             
iter:   7  02:04:20  -6.73  -4.27  -265.994457    2             
iter:   8  02:05:23  -6.90  -4.46  -265.994431    2             
iter:   9  02:06:26  -7.61  -4.54  -265.994432    2             

Converged after 9 iterations.

Dipole moment: (34.537386, 25.158062, -0.667313) |e|*Ang

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

Kinetic:       -617.556913
Potential:     +463.204260
External:        +0.000000
XC:            -122.310488
Entropy (-ST):   -0.549898
Local:          +10.943658
--------------------------
Free energy:   -266.269382
Extrapolated:  -265.994432

Fermi level: -2.86693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14017    0.23473
  0   295     -3.05175    0.21598
  0   296     -3.02073    0.20579
  0   297     -2.89740    0.14390

  1   294     -3.22588    0.24328
  1   295     -3.14142    0.23491
  1   296     -3.09937    0.22772
  1   297     -2.97712    0.18765



Forces in eV/Ang:
  0 Cu   -0.00126    0.00678    0.04454
  1 Cu    0.00416   -0.00367    0.05032
  2 Cu   -0.00466   -0.00225    0.04509
  3 Cu    0.00081   -0.00283    0.05200
  4 Cu    0.00466   -0.00161   -0.00188
  5 Cu    0.00501    0.02767   -0.01725
  6 Cu    0.00171   -0.00435   -0.01666
  7 Cu    0.00530    0.02398    0.00152
  8 Cu    0.00251    0.00298    0.00503
  9 Cu    0.00204    0.00280    0.00478
 10 Cu   -0.00173   -0.00192   -0.00028
 11 Cu   -0.00417    0.00295    0.00187
 12 Cu   -0.00014    0.00181    0.00418
 13 Cu   -0.00062   -0.00154    0.00611
 14 Cu   -0.00150   -0.00441    0.02906
 15 Cu   -0.00204   -0.00125    0.00805
 16 Cu   -0.00293    0.00368    0.04879
 17 Cu    0.00268    0.00656    0.04042
 18 Cu   -0.00028    0.00271    0.04780
 19 Cu    0.00573   -0.00147    0.04395
 20 Cu   -0.00128    0.00159   -0.01240
 21 Cu   -0.00506    0.02246   -0.01528
 22 Cu   -0.00609    0.01778   -0.01235
 23 Cu   -0.00095   -0.00296    0.01129
 24 Cu    0.00090   -0.00037    0.00151
 25 Cu   -0.00308   -0.00039    0.00338
 26 Cu   -0.00031    0.00077   -0.00135
 27 Cu   -0.00145   -0.00100   -0.00227
 28 Cu   -0.00095    0.00380   -0.00084
 29 Cu   -0.00367   -0.00033    0.00178
 30 Cu    0.00734    0.00150    0.04730
 31 Cu   -0.00330   -0.00713    0.03309
 32 Cu   -0.00933    0.03370    0.05857
 33 Cu   -0.00425    0.01043   -0.03410
 34 Cu   -0.00364    0.00204    0.00396
 35 Cu   -0.00126    0.00055    0.00394
 36 Cu   -0.00253    0.00242    0.00490
 37 Cu   -0.00056   -0.00306   -0.00713
 38 Cu    0.00471    0.00776    0.04402
 39 Cu   -0.00710   -0.00031    0.04485
 40 Cu   -0.00453    0.01443   -0.02442
 41 Cu    0.00731   -0.01460   -0.00193
 42 Cu    0.01473    0.02037   -0.03177
 43 Cu    0.00242   -0.00050    0.00306
 44 Cu   -0.00320   -0.00100    0.00093
 45 Cu   -0.00104   -0.00313   -0.00443
 46 Cu    0.00018   -0.00269    0.00280
 47 Cu   -0.00148    0.00424   -0.00071
 48 H    -0.02252    0.01222    0.00317
 49 H    -0.00116   -0.00184   -0.05432
 50 H     0.01350   -0.01542    0.02281
 51 H    -0.00093    0.00916   -0.01852
 52 H     0.01755    0.00156    0.01566
 53 H    -0.00219    0.00255   -0.00103
 54 H     0.03076   -0.00195    0.02164
 55 H     0.01102   -0.00371    0.02023
 56 H     0.00933    0.01614   -0.02301
 57 H     0.00172   -0.02575   -0.00282
 58 H     0.00575   -0.00679   -0.00358
 59 H     0.01018    0.01201   -0.00550
 60 H    -0.00192    0.00135   -0.04351
 61 H    -0.00214   -0.00425    0.00055
 62 H     0.00113   -0.00323   -0.00309
 63 H    -0.02120   -0.01873   -0.01882
 64 H    -0.00048   -0.02232    0.00196
 65 O     0.02030   -0.00425    0.03556
 66 O     0.00147    0.01106   -0.01936
 67 O    -0.00733    0.00134    0.00525
 68 O    -0.00545   -0.01032    0.00568
 69 O    -0.02844    0.00833    0.00788
 70 O    -0.01306   -0.00793    0.02156
 71 O     0.02158   -0.00227   -0.01631
 72 O    -0.01570    0.01820    0.01268

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174060    1.504715   14.205719    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450081    3.720591   14.193151    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736925    1.502946   14.208563    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021932    3.718979   14.199634    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313714    4.479901   16.296102    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991962    2.286835   16.401740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736439    4.451505   16.345851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454747    2.264025   16.342999    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734652    5.934109   14.211643    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020426    8.175113   14.193437    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303072    5.945805   14.200467    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586359    8.178514   14.193582    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592424    6.710736   16.291740    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296871    8.943327   16.300312    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021040    6.708762   16.284393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287663    1.505089   14.218653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586429    3.718987   14.191567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154026    4.480904   16.270555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586454    2.250418   16.290631    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166208    5.949598   14.190891    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450208    8.175606   14.187590    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733130    8.926463   16.278959    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446096    6.703311   16.282945    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165128    8.933739   16.278570    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285591    1.247824   20.081462    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163427    2.107531   19.058002    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823757    2.150780   20.827361    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904624    4.093574   19.566597    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924781    3.540478   17.833961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718885    3.567932   20.063525    ( 0.0000,  0.0000,  0.0000)
  54 H      0.891626    4.736983   19.040217    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487601    1.313488   20.748674    ( 0.0000,  0.0000,  0.0000)
  56 H      4.251912    3.243049   19.973179    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424346    5.867567   20.832342    ( 0.0000,  0.0000,  0.0000)
  58 H      6.692093    6.568829   20.953042    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814610    8.683632   20.056510    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013818    8.765509   19.032782    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606398    7.867539   20.426671    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976415    8.495411   18.983389    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665225    5.582629   20.258679    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531842    7.139441   20.536298    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474576    2.126577   20.001045    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886125    3.992589   19.327132    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100773    8.691714   19.947228    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842659    2.214029   21.014736    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019950    6.730942   21.064178    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831619    8.703916   20.005172    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212207    4.448803   19.932999    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021806    6.317313   20.825157    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:11:13  -4.18   +inf  -266.005650    3             
iter:   2  02:12:16  -4.45  -3.16  -266.003325    2             
iter:   3  02:13:19  -5.44  -3.25  -265.996060    2             
iter:   4  02:14:23  -5.51  -3.77  -265.995543    2             
iter:   5  02:15:26  -6.22  -3.93  -265.995471    2             
iter:   6  02:16:29  -6.20  -4.03  -265.995471    2             
iter:   7  02:17:33  -6.55  -4.19  -265.995383    2             
iter:   8  02:18:36  -7.42  -4.45  -265.995373    2             

Converged after 8 iterations.

Dipole moment: (34.892807, 25.161589, -0.659582) |e|*Ang

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

Kinetic:       -617.847919
Potential:     +463.422317
External:        +0.000000
XC:            -122.228795
Entropy (-ST):   -0.549917
Local:          +10.933982
--------------------------
Free energy:   -266.270331
Extrapolated:  -265.995373

Fermi level: -2.86103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13438    0.23474
  0   295     -3.04627    0.21610
  0   296     -3.01533    0.20597
  0   297     -2.89177    0.14406

  1   294     -3.21899    0.24322
  1   295     -3.13571    0.23493
  1   296     -3.09371    0.22777
  1   297     -2.97107    0.18758



Forces in eV/Ang:
  0 Cu   -0.00130    0.00613    0.04331
  1 Cu    0.00422   -0.00385    0.04880
  2 Cu   -0.00472   -0.00296    0.04403
  3 Cu    0.00082   -0.00300    0.05050
  4 Cu    0.00446   -0.00144   -0.00406
  5 Cu    0.00378    0.02683   -0.01988
  6 Cu    0.00176   -0.00505   -0.01864
  7 Cu    0.00600    0.02306   -0.00090
  8 Cu    0.00395    0.00440    0.00321
  9 Cu    0.00402    0.00157    0.00705
 10 Cu   -0.00125    0.00094    0.00214
 11 Cu   -0.00554    0.00090    0.00315
 12 Cu    0.00110   -0.00103    0.00631
 13 Cu    0.00884   -0.00793    0.00620
 14 Cu   -0.00361    0.00379    0.01497
 15 Cu   -0.00791   -0.00460    0.00435
 16 Cu   -0.00266    0.00422    0.04686
 17 Cu    0.00273    0.00658    0.03935
 18 Cu   -0.00027    0.00317    0.04583
 19 Cu    0.00593   -0.00123    0.04239
 20 Cu   -0.00116    0.00240   -0.01537
 21 Cu   -0.00481    0.02323   -0.01842
 22 Cu   -0.00628    0.01874   -0.01564
 23 Cu   -0.00049   -0.00459    0.01414
 24 Cu    0.00156    0.00074   -0.00074
 25 Cu   -0.00192   -0.00149    0.00376
 26 Cu    0.00033   -0.00213   -0.00255
 27 Cu   -0.00094   -0.00073   -0.00096
 28 Cu   -0.00179    0.00637    0.00249
 29 Cu   -0.00577   -0.00423    0.00374
 30 Cu    0.00746    0.00087    0.04626
 31 Cu   -0.00334   -0.00722    0.03196
 32 Cu   -0.00968    0.03341    0.05541
 33 Cu   -0.00492    0.00978   -0.03632
 34 Cu   -0.00426    0.00350    0.00159
 35 Cu   -0.00132   -0.00040    0.00458
 36 Cu   -0.00063   -0.00101    0.00383
 37 Cu   -0.00114    0.00062    0.00258
 38 Cu    0.00447    0.00836    0.04200
 39 Cu   -0.00733   -0.00005    0.04338
 40 Cu   -0.00543    0.01517   -0.02729
 41 Cu    0.00710   -0.01355   -0.00530
 42 Cu    0.01392    0.02115   -0.03487
 43 Cu    0.00135   -0.00136    0.00283
 44 Cu   -0.00343   -0.00014   -0.00072
 45 Cu   -0.00052    0.00043    0.00221
 46 Cu    0.00306   -0.00601    0.00339
 47 Cu    0.00071    0.00538    0.00172
 48 H     0.00126   -0.02461    0.00728
 49 H     0.04132    0.00199    0.06716
 50 H    -0.00509   -0.01222    0.02668
 51 H    -0.00414    0.01336   -0.02191
 52 H     0.01836    0.01131    0.04343
 53 H     0.00622    0.00958   -0.00166
 54 H     0.02108    0.01366   -0.02320
 55 H    -0.00010   -0.02153    0.01265
 56 H     0.01580    0.00677   -0.02581
 57 H    -0.02500    0.02335    0.01258
 58 H    -0.02598   -0.01225   -0.00626
 59 H    -0.02028    0.00921   -0.00306
 60 H    -0.02063   -0.00530    0.05248
 61 H    -0.00219    0.00108   -0.00025
 62 H     0.00199   -0.00028    0.01107
 63 H     0.00462    0.03492    0.02093
 64 H    -0.02719    0.01934   -0.01330
 65 O    -0.05547    0.03790   -0.10972
 66 O     0.00430   -0.00034   -0.01096
 67 O    -0.00971   -0.00918   -0.01165
 68 O     0.02829    0.01812    0.00278
 69 O     0.04203   -0.05484   -0.00827
 70 O     0.03827    0.00872   -0.09250
 71 O     0.03240   -0.02722    0.03734
 72 O    -0.02117   -0.08945   -0.01691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174108    1.504763   14.205757    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450122    3.720608   14.193219    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736913    1.502956   14.208580    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021877    3.718990   14.199659    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313737    4.479900   16.296150    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992037    2.286778   16.401836    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736407    4.451555   16.346041    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454685    2.263996   16.343072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734648    5.934057   14.211791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020442    8.175123   14.193425    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303052    5.945791   14.200503    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586363    8.178493   14.193553    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592415    6.710737   16.291723    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296852    8.943396   16.300325    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020988    6.708728   16.284421    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287613    1.505128   14.218677    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586415    3.718981   14.191610    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154012    4.480901   16.270577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586448    2.250425   16.290643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166223    5.949585   14.190917    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450174    8.175607   14.187578    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733125    8.926464   16.278966    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446124    6.703256   16.282966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165139    8.933799   16.278577    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285622    1.247577   20.081528    ( 0.0000,  0.0000,  0.0000)
  49 H      7.163805    2.107538   19.058685    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823727    2.150618   20.827702    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904618    4.093750   19.566458    ( 0.0000,  0.0000,  0.0000)
  52 H      3.924976    3.540298   17.833753    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718920    3.568030   20.063521    ( 0.0000,  0.0000,  0.0000)
  54 H      0.891789    4.737122   19.040002    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487635    1.313251   20.748866    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252005    3.243277   19.972912    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424097    5.867807   20.832472    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691830    6.568718   20.952981    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814407    8.683714   20.056484    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013613    8.765459   19.033307    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606363    7.867532   20.426682    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976428    8.495393   18.983505    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665248    5.582927   20.258907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531576    7.139606   20.536175    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474056    2.126947   19.999962    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886198    3.992737   19.327146    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100674    8.691613   19.947113    ( 0.0000,  0.0000,  0.0000)
  68 O      4.842980    2.214144   21.014904    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019536    6.730418   21.064088    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831990    8.703979   20.004260    ( 0.0000,  0.0000,  0.0000)
  71 O      1.212461    4.448559   19.933383    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021620    6.316416   20.824971    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:26  -5.60   +inf  -265.996024    3             
iter:   2  02:25:29  -6.61  -4.12  -265.995884    2             
iter:   3  02:26:32  -7.16  -4.19  -265.995843    2             
iter:   4  02:27:35  -5.85  -4.33  -265.995825    3             
iter:   5  02:28:38  -6.58  -4.45  -265.995733    2             
iter:   6  02:29:42  -7.00  -4.72  -265.995729    2             
iter:   7  02:30:45  -7.67  -4.80  -265.995735    2             

Converged after 7 iterations.

Dipole moment: (34.861744, 25.155184, -0.658400) |e|*Ang

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

Kinetic:       -617.697109
Potential:     +463.293311
External:        +0.000000
XC:            -122.265483
Entropy (-ST):   -0.549902
Local:          +10.948497
--------------------------
Free energy:   -266.270686
Extrapolated:  -265.995735

Fermi level: -2.86003

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13320    0.23472
  0   295     -3.04533    0.21612
  0   296     -3.01441    0.20600
  0   297     -2.89079    0.14407

  1   294     -3.21800    0.24322
  1   295     -3.13465    0.23492
  1   296     -3.09271    0.22777
  1   297     -2.97013    0.18761



Forces in eV/Ang:
  0 Cu   -0.00119    0.00608    0.04306
  1 Cu    0.00425   -0.00399    0.04901
  2 Cu   -0.00463   -0.00283    0.04356
  3 Cu    0.00082   -0.00314    0.05059
  4 Cu    0.00438   -0.00099   -0.00251
  5 Cu    0.00411    0.02723   -0.01878
  6 Cu    0.00175   -0.00458   -0.01677
  7 Cu    0.00574    0.02338    0.00020
  8 Cu    0.00264    0.00440    0.00423
  9 Cu    0.00291    0.00184    0.00511
 10 Cu   -0.00169    0.00074    0.00188
 11 Cu   -0.00543    0.00149    0.00181
 12 Cu    0.00247    0.00111   -0.00252
 13 Cu    0.00728   -0.00766    0.00002
 14 Cu   -0.00314    0.00390    0.01845
 15 Cu   -0.01014   -0.00668    0.00022
 16 Cu   -0.00276    0.00418    0.04748
 17 Cu    0.00263    0.00670    0.03891
 18 Cu   -0.00020    0.00321    0.04638
 19 Cu    0.00572   -0.00107    0.04259
 20 Cu   -0.00191    0.00190   -0.01427
 21 Cu   -0.00529    0.02304   -0.01647
 22 Cu   -0.00634    0.01802   -0.01378
 23 Cu   -0.00086   -0.00379    0.01164
 24 Cu    0.00070    0.00036    0.00056
 25 Cu   -0.00252   -0.00140    0.00398
 26 Cu   -0.00043   -0.00101   -0.00025
 27 Cu   -0.00168    0.00194   -0.00366
 28 Cu   -0.00046    0.00335   -0.00564
 29 Cu   -0.00339   -0.00030   -0.00318
 30 Cu    0.00727    0.00094    0.04590
 31 Cu   -0.00336   -0.00731    0.03220
 32 Cu   -0.00988    0.03420    0.05706
 33 Cu   -0.00496    0.01037   -0.03429
 34 Cu   -0.00416    0.00343    0.00306
 35 Cu   -0.00164    0.00004    0.00448
 36 Cu   -0.00411    0.00126   -0.00043
 37 Cu   -0.00074   -0.00175   -0.01351
 38 Cu    0.00449    0.00830    0.04264
 39 Cu   -0.00701    0.00004    0.04353
 40 Cu   -0.00485    0.01459   -0.02639
 41 Cu    0.00716   -0.01435   -0.00344
 42 Cu    0.01435    0.02081   -0.03289
 43 Cu    0.00097   -0.00148    0.00267
 44 Cu   -0.00329   -0.00037    0.00053
 45 Cu   -0.00145   -0.00142   -0.00854
 46 Cu   -0.00048   -0.00220   -0.00117
 47 Cu   -0.00212    0.00319   -0.00406
 48 H    -0.01231   -0.00081    0.00121
 49 H     0.01483   -0.00092   -0.01072
 50 H     0.00665   -0.01192    0.02231
 51 H    -0.00855    0.01763   -0.01204
 52 H     0.01518    0.01145    0.04255
 53 H    -0.00440    0.00284    0.00166
 54 H     0.02908   -0.00089    0.00180
 55 H     0.00281   -0.00395    0.01616
 56 H     0.01145    0.00572   -0.01865
 57 H    -0.00408   -0.00635    0.00183
 58 H    -0.00259   -0.00501   -0.00272
 59 H    -0.00087    0.00898   -0.00431
 60 H    -0.00813   -0.00444   -0.01009
 61 H     0.00072    0.00173    0.00011
 62 H     0.00112   -0.00125    0.00015
 63 H    -0.00643    0.00074   -0.00204
 64 H    -0.00471   -0.00438   -0.00187
 65 O    -0.00877    0.00468   -0.01909
 66 O    -0.00871   -0.00589   -0.02384
 67 O    -0.00556    0.00042    0.00156
 68 O     0.00822   -0.00521    0.00413
 69 O     0.00072   -0.01612    0.00120
 70 O     0.00299    0.00111   -0.01539
 71 O     0.03492   -0.01455    0.00331
 72 O    -0.02071   -0.01168    0.00569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174202    1.504875   14.205860    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450201    3.720651   14.193348    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736879    1.502975   14.208617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021754    3.719024   14.199699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313810    4.479928   16.296140    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992187    2.286654   16.401975    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736339    4.451670   16.346533    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454511    2.263901   16.343185    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734633    5.933949   14.212101    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020468    8.175140   14.193415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302997    5.945760   14.200590    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586363    8.178461   14.193516    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592384    6.710778   16.291646    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296827    8.943516   16.300242    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020899    6.708702   16.284390    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287500    1.505219   14.218753    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586378    3.718975   14.191707    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153930    4.480926   16.270569    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586440    2.250408   16.290448    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166250    5.949554   14.190974    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450096    8.175606   14.187566    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733102    8.926438   16.278831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446140    6.703183   16.282950    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165125    8.933906   16.278514    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285507    1.247337   20.081596    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164309    2.107514   19.059182    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823821    2.150244   20.828431    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904547    4.094220   19.566278    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925383    3.539868   17.833223    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718851    3.568162   20.063558    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892271    4.737243   19.039852    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487755    1.312948   20.749363    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252156    3.243798   19.972395    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423814    5.867948   20.832623    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691548    6.568560   20.952889    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814207    8.683897   20.056405    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013313    8.765357   19.033650    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606322    7.867522   20.426712    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976445    8.495337   18.983621    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665147    5.583137   20.259117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531271    7.139656   20.536048    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473506    2.127341   19.998718    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886187    3.993012   19.327009    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100504    8.691514   19.947030    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843445    2.214080   21.015320    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019155    6.729750   21.064011    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832356    8.704016   20.003224    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213076    4.448171   19.933800    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021199    6.315420   20.824853    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:58  -5.30   +inf  -265.996970    3             
iter:   2  02:37:01  -5.49  -3.65  -265.996354    3             
iter:   3  02:38:04  -6.23  -3.76  -265.995820    2             
iter:   4  02:39:07  -6.52  -4.18  -265.995752    3             
iter:   5  02:40:11  -6.47  -4.41  -265.995675    2             
iter:   6  02:41:14  -7.04  -4.41  -265.995661    2             
iter:   7  02:42:17  -6.89  -4.74  -265.995689    2             
iter:   8  02:43:20  -7.97  -4.85  -265.995696    2             

Converged after 8 iterations.

Dipole moment: (34.832667, 25.147644, -0.659182) |e|*Ang

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

Kinetic:       -617.624047
Potential:     +463.249161
External:        +0.000000
XC:            -122.294250
Entropy (-ST):   -0.549868
Local:          +10.948374
--------------------------
Free energy:   -266.270630
Extrapolated:  -265.995696

Fermi level: -2.86014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13335    0.23472
  0   295     -3.04534    0.21609
  0   296     -3.01445    0.20598
  0   297     -2.89082    0.14402

  1   294     -3.21814    0.24322
  1   295     -3.13480    0.23493
  1   296     -3.09277    0.22776
  1   297     -2.97035    0.18766



Forces in eV/Ang:
  0 Cu   -0.00127    0.00643    0.04583
  1 Cu    0.00420   -0.00337    0.05069
  2 Cu   -0.00457   -0.00249    0.04628
  3 Cu    0.00084   -0.00251    0.05246
  4 Cu    0.00410   -0.00127   -0.00294
  5 Cu    0.00368    0.02686   -0.01793
  6 Cu    0.00196   -0.00463   -0.01698
  7 Cu    0.00581    0.02301    0.00087
  8 Cu    0.00220    0.00252    0.00257
  9 Cu    0.00216    0.00119    0.00477
 10 Cu   -0.00170   -0.00018    0.00202
 11 Cu   -0.00441    0.00096    0.00293
 12 Cu    0.00136    0.00098    0.00252
 13 Cu    0.00526   -0.00635    0.00485
 14 Cu   -0.00190    0.00203    0.02193
 15 Cu   -0.00768   -0.00631    0.00475
 16 Cu   -0.00270    0.00399    0.04921
 17 Cu    0.00268    0.00596    0.04145
 18 Cu   -0.00025    0.00299    0.04806
 19 Cu    0.00580   -0.00186    0.04488
 20 Cu   -0.00152    0.00201   -0.01335
 21 Cu   -0.00519    0.02356   -0.01645
 22 Cu   -0.00624    0.01844   -0.01362
 23 Cu   -0.00073   -0.00189    0.00940
 24 Cu    0.00059    0.00014    0.00032
 25 Cu   -0.00152   -0.00031    0.00318
 26 Cu   -0.00016   -0.00085   -0.00052
 27 Cu   -0.00170    0.00212    0.00005
 28 Cu   -0.00074    0.00212   -0.00157
 29 Cu   -0.00188    0.00025    0.00167
 30 Cu    0.00728    0.00128    0.04847
 31 Cu   -0.00333   -0.00661    0.03430
 32 Cu   -0.00954    0.03378    0.05796
 33 Cu   -0.00495    0.01022   -0.03428
 34 Cu   -0.00359    0.00204    0.00206
 35 Cu   -0.00167    0.00067    0.00345
 36 Cu   -0.00415    0.00134    0.00437
 37 Cu   -0.00117   -0.00130   -0.00806
 38 Cu    0.00449    0.00810    0.04443
 39 Cu   -0.00715   -0.00071    0.04589
 40 Cu   -0.00506    0.01480   -0.02532
 41 Cu    0.00695   -0.01436   -0.00222
 42 Cu    0.01412    0.02126   -0.03272
 43 Cu   -0.00012   -0.00013    0.00185
 44 Cu   -0.00329   -0.00031    0.00013
 45 Cu   -0.00149   -0.00068   -0.00393
 46 Cu   -0.00170   -0.00095    0.00332
 47 Cu   -0.00171    0.00177   -0.00004
 48 H    -0.02761    0.02430   -0.00452
 49 H    -0.01178   -0.00268   -0.08956
 50 H     0.02057   -0.01228    0.01850
 51 H    -0.00696    0.01531   -0.01064
 52 H     0.01527    0.00999    0.04164
 53 H    -0.00627   -0.00264    0.00230
 54 H     0.03928   -0.00944    0.02840
 55 H     0.00909    0.00897    0.01905
 56 H     0.01097    0.00419   -0.01597
 57 H     0.01399   -0.04230   -0.00739
 58 H     0.01688   -0.00552   -0.00058
 59 H     0.02076    0.00918   -0.00765
 60 H     0.00326   -0.00024   -0.07243
 61 H     0.00158   -0.00071    0.00008
 62 H    -0.00043   -0.00325   -0.00890
 63 H    -0.02426   -0.03713   -0.03107
 64 H     0.01041   -0.03104    0.00610
 65 O     0.03453   -0.02143    0.06444
 66 O    -0.00703   -0.00630   -0.03126
 67 O    -0.00296    0.00558    0.01209
 68 O    -0.01082   -0.01835    0.00384
 69 O    -0.03957    0.01866    0.00865
 70 O    -0.03078   -0.00480    0.05140
 71 O     0.02905   -0.00057   -0.02393
 72 O    -0.01672    0.05446    0.02614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174210    1.504882   14.205868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450206    3.720654   14.193360    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736875    1.502974   14.208621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021743    3.719027   14.199704    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313816    4.479933   16.296142    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992197    2.286644   16.401996    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736335    4.451678   16.346599    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454496    2.263890   16.343205    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734631    5.933943   14.212127    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020470    8.175141   14.193415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302993    5.945759   14.200597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586363    8.178459   14.193514    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592380    6.710785   16.291644    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296825    8.943523   16.300236    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020896    6.708705   16.284392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287489    1.505225   14.218760    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586374    3.718976   14.191715    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153918    4.480931   16.270576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586438    2.250405   16.290425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166250    5.949553   14.190978    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450087    8.175606   14.187565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733098    8.926435   16.278818    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446135    6.703182   16.282955    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165122    8.933912   16.278512    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285444    1.247396   20.081584    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164273    2.107505   19.058967    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823877    2.150203   20.828496    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904539    4.094269   19.566272    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925424    3.539818   17.833162    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718828    3.568156   20.063567    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892356    4.737221   19.039925    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487786    1.312963   20.749427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252167    3.243850   19.972354    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423847    5.867846   20.832606    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691588    6.568549   20.952888    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814257    8.683918   20.056387    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013321    8.765357   19.033474    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606323    7.867515   20.426716    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976442    8.495325   18.983601    ( 0.0000,  0.0000,  0.0000)
  63 H      4.665081    5.583034   20.259047    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531297    7.139573   20.536065    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473598    2.127287   19.998876    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886178    3.993035   19.326964    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100496    8.691526   19.947060    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843430    2.214019   21.015366    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019253    6.729800   21.064030    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832279    8.703998   20.003351    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213131    4.448175   19.933746    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021164    6.315549   20.824912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:45:16  -5.27   +inf  -265.998157    2             
iter:   2  02:46:19  -5.10  -3.53  -265.997628    2             
iter:   3  02:47:22  -5.86  -3.64  -265.995803    2             
iter:   4  02:48:25  -6.32  -4.38  -265.995766    2             
iter:   5  02:49:29  -7.37  -4.82  -265.995775    2             
iter:   6  02:50:32  -8.08  -4.98  -265.995771    2             

Converged after 6 iterations.

Dipole moment: (34.840526, 25.147187, -0.657892) |e|*Ang

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

Kinetic:       -617.604075
Potential:     +463.234717
External:        +0.000000
XC:            -122.289536
Entropy (-ST):   -0.549907
Local:          +10.938076
--------------------------
Free energy:   -266.270725
Extrapolated:  -265.995771

Fermi level: -2.85995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13323    0.23473
  0   295     -3.04518    0.21610
  0   296     -3.01425    0.20598
  0   297     -2.89063    0.14403

  1   294     -3.21799    0.24322
  1   295     -3.13461    0.23493
  1   296     -3.09259    0.22776
  1   297     -2.97007    0.18762



Forces in eV/Ang:
  0 Cu   -0.00120    0.00621    0.04229
  1 Cu    0.00422   -0.00385    0.04786
  2 Cu   -0.00458   -0.00270    0.04274
  3 Cu    0.00085   -0.00298    0.04957
  4 Cu    0.00425   -0.00110   -0.00331
  5 Cu    0.00401    0.02720   -0.01919
  6 Cu    0.00168   -0.00453   -0.01751
  7 Cu    0.00569    0.02336   -0.00037
  8 Cu    0.00211    0.00335    0.00280
  9 Cu    0.00209    0.00166    0.00457
 10 Cu   -0.00176    0.00019    0.00120
 11 Cu   -0.00460    0.00140    0.00195
 12 Cu    0.00119    0.00078    0.00023
 13 Cu    0.00569   -0.00610    0.00455
 14 Cu   -0.00214    0.00268    0.01872
 15 Cu   -0.00820   -0.00606    0.00276
 16 Cu   -0.00278    0.00408    0.04640
 17 Cu    0.00263    0.00651    0.03807
 18 Cu   -0.00021    0.00313    0.04533
 19 Cu    0.00572   -0.00129    0.04161
 20 Cu   -0.00185    0.00190   -0.01470
 21 Cu   -0.00541    0.02327   -0.01700
 22 Cu   -0.00634    0.01818   -0.01417
 23 Cu   -0.00089   -0.00262    0.00980
 24 Cu    0.00051    0.00002    0.00020
 25 Cu   -0.00184   -0.00089    0.00331
 26 Cu   -0.00029   -0.00083   -0.00025
 27 Cu   -0.00157    0.00232   -0.00261
 28 Cu   -0.00060    0.00256   -0.00177
 29 Cu   -0.00291    0.00010    0.00024
 30 Cu    0.00723    0.00106    0.04501
 31 Cu   -0.00337   -0.00714    0.03109
 32 Cu   -0.00976    0.03414    0.05675
 33 Cu   -0.00482    0.01040   -0.03477
 34 Cu   -0.00351    0.00260    0.00171
 35 Cu   -0.00148    0.00061    0.00332
 36 Cu   -0.00361    0.00126    0.00031
 37 Cu   -0.00108   -0.00154   -0.00798
 38 Cu    0.00453    0.00818    0.04158
 39 Cu   -0.00701   -0.00016    0.04257
 40 Cu   -0.00489    0.01462   -0.02679
 41 Cu    0.00709   -0.01450   -0.00350
 42 Cu    0.01444    0.02098   -0.03326
 43 Cu    0.00030   -0.00094    0.00233
 44 Cu   -0.00313   -0.00052    0.00027
 45 Cu   -0.00153   -0.00173   -0.00357
 46 Cu   -0.00089   -0.00125    0.00154
 47 Cu   -0.00189    0.00208   -0.00076
 48 H    -0.02417    0.02006   -0.00272
 49 H    -0.00716   -0.00340   -0.07507
 50 H     0.01786   -0.01200    0.01780
 51 H    -0.00675    0.01448   -0.00975
 52 H     0.01535    0.00998    0.04030
 53 H    -0.00511   -0.00100    0.00203
 54 H     0.03665   -0.00744    0.02374
 55 H     0.00786    0.00670    0.01779
 56 H     0.01036    0.00407   -0.01506
 57 H     0.01079   -0.03637   -0.00627
 58 H     0.01363   -0.00514   -0.00040
 59 H     0.01705    0.00855   -0.00623
 60 H     0.00045   -0.00102   -0.06002
 61 H     0.00184   -0.00010    0.00009
 62 H    -0.00016   -0.00262   -0.00652
 63 H    -0.02093   -0.02947   -0.02592
 64 H     0.00790   -0.02524    0.00511
 65 O     0.03648   -0.02289    0.06963
 66 O    -0.00649   -0.00188   -0.02483
 67 O    -0.00270    0.00376    0.01122
 68 O    -0.01099   -0.01673    0.00229
 69 O    -0.04131    0.02033    0.00935
 70 O    -0.03357   -0.00439    0.05299
 71 O     0.02694    0.00193   -0.02301
 72 O    -0.01788    0.05550    0.02641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174225    1.504900   14.205884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450218    3.720662   14.193382    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736866    1.502975   14.208627    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021721    3.719034   14.199714    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313829    4.479942   16.296142    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992218    2.286624   16.402038    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736327    4.451696   16.346722    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454464    2.263867   16.343238    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734628    5.933928   14.212180    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020473    8.175143   14.193414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302984    5.945757   14.200613    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586362    8.178455   14.193510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592372    6.710801   16.291633    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296821    8.943539   16.300222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020886    6.708709   16.284392    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287467    1.505240   14.218773    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586366    3.718979   14.191730    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153895    4.480941   16.270579    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586435    2.250398   16.290379    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166251    5.949551   14.190987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450071    8.175605   14.187563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733091    8.926427   16.278792    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446128    6.703179   16.282961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165115    8.933924   16.278505    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285326    1.247502   20.081564    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164213    2.107483   19.058572    ( 0.0000,  0.0000,  0.0000)
  50 H      5.823982    2.150121   20.828625    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904522    4.094366   19.566262    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925508    3.539721   17.833046    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718787    3.568149   20.063584    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892522    4.737182   19.040060    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487845    1.312988   20.749553    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252189    3.243952   19.972272    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423907    5.867656   20.832576    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691660    6.568527   20.952886    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814349    8.683957   20.056355    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013328    8.765355   19.033151    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606325    7.867504   20.426723    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976437    8.495303   18.983566    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664958    5.582848   20.258918    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531342    7.139423   20.536096    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473788    2.127175   19.999209    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886159    3.993092   19.326887    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100480    8.691543   19.947118    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843397    2.213900   21.015452    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019456    6.729907   21.064071    ( 0.0000,  0.0000,  0.0000)
  70 O      3.832114    8.703964   20.003610    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213237    4.448191   19.933639    ( 0.0000,  0.0000,  0.0000)
  72 O      5.021090    6.315813   20.825032    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:54:16  -6.39   +inf  -265.995973    3             
iter:   2  02:55:20  -7.16  -4.34  -265.995911    2             
iter:   3  02:56:23  -7.64  -4.52  -265.995910    2             

Converged after 3 iterations.

Dipole moment: (34.857170, 25.146705, -0.658506) |e|*Ang

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

Kinetic:       -617.577234
Potential:     +463.206947
External:        +0.000000
XC:            -122.282603
Entropy (-ST):   -0.549922
Local:          +10.931940
--------------------------
Free energy:   -266.270871
Extrapolated:  -265.995910

Fermi level: -2.85937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13248    0.23471
  0   295     -3.04461    0.21610
  0   296     -3.01379    0.20602
  0   297     -2.89006    0.14403

  1   294     -3.21742    0.24322
  1   295     -3.13395    0.23492
  1   296     -3.09198    0.22775
  1   297     -2.96969    0.18772



Forces in eV/Ang:
  0 Cu   -0.00128    0.00627    0.04524
  1 Cu    0.00427   -0.00366    0.05062
  2 Cu   -0.00465   -0.00268    0.04577
  3 Cu    0.00072   -0.00283    0.05229
  4 Cu    0.00419   -0.00132   -0.00178
  5 Cu    0.00388    0.02694   -0.01735
  6 Cu    0.00181   -0.00462   -0.01582
  7 Cu    0.00573    0.02316    0.00157
  8 Cu    0.00180    0.00273    0.00375
  9 Cu    0.00170    0.00131    0.00563
 10 Cu   -0.00166   -0.00034    0.00240
 11 Cu   -0.00406    0.00112    0.00316
 12 Cu    0.00116    0.00119   -0.00195
 13 Cu    0.00439   -0.00529    0.00102
 14 Cu   -0.00246    0.00242    0.01680
 15 Cu   -0.00761   -0.00547    0.00107
 16 Cu   -0.00262    0.00411    0.04909
 17 Cu    0.00270    0.00638    0.04095
 18 Cu   -0.00026    0.00311    0.04788
 19 Cu    0.00583   -0.00143    0.04451
 20 Cu   -0.00157    0.00199   -0.01285
 21 Cu   -0.00523    0.02335   -0.01532
 22 Cu   -0.00631    0.01836   -0.01262
 23 Cu   -0.00080   -0.00199    0.01034
 24 Cu    0.00058    0.00024    0.00133
 25 Cu   -0.00146   -0.00051    0.00429
 26 Cu   -0.00032   -0.00058    0.00090
 27 Cu   -0.00138    0.00205   -0.00376
 28 Cu   -0.00018    0.00182   -0.00537
 29 Cu   -0.00240   -0.00001   -0.00199
 30 Cu    0.00738    0.00109    0.04806
 31 Cu   -0.00329   -0.00696    0.03397
 32 Cu   -0.00967    0.03392    0.05863
 33 Cu   -0.00492    0.01028   -0.03318
 34 Cu   -0.00322    0.00210    0.00281
 35 Cu   -0.00151    0.00047    0.00435
 36 Cu   -0.00330    0.00151   -0.00019
 37 Cu   -0.00043   -0.00143   -0.01218
 38 Cu    0.00443    0.00822    0.04424
 39 Cu   -0.00720   -0.00029    0.04548
 40 Cu   -0.00507    0.01472   -0.02502
 41 Cu    0.00698   -0.01429   -0.00166
 42 Cu    0.01422    0.02107   -0.03164
 43 Cu   -0.00010   -0.00052    0.00323
 44 Cu   -0.00309   -0.00027    0.00139
 45 Cu   -0.00181   -0.00136   -0.00722
 46 Cu   -0.00143   -0.00145    0.00009
 47 Cu   -0.00198    0.00172   -0.00334
 48 H    -0.01718    0.00971    0.00105
 49 H     0.00337   -0.00382   -0.04732
 50 H     0.01282   -0.01326    0.02070
 51 H    -0.00728    0.01495   -0.01020
 52 H     0.01514    0.00961    0.03839
 53 H    -0.00237    0.00233    0.00151
 54 H     0.03501   -0.00421    0.01453
 55 H     0.00538    0.00112    0.01805
 56 H     0.00943    0.00447   -0.01572
 57 H     0.00394   -0.02418   -0.00320
 58 H     0.00571   -0.00442   -0.00069
 59 H     0.00794    0.00843   -0.00361
 60 H    -0.00508   -0.00280   -0.03670
 61 H     0.00143    0.00109    0.00029
 62 H     0.00036   -0.00209   -0.00268
 63 H    -0.01528   -0.01431   -0.01526
 64 H     0.00139   -0.01337    0.00273
 65 O     0.03730   -0.02478    0.06611
 66 O    -0.00324   -0.00085   -0.01810
 67 O    -0.00386    0.00121    0.01067
 68 O    -0.00940   -0.02109    0.00873
 69 O    -0.04101    0.01756    0.00897
 70 O    -0.03554   -0.00341    0.04888
 71 O     0.02996    0.00277   -0.02366
 72 O    -0.02135    0.05355    0.02540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174248    1.504926   14.205914    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450234    3.720674   14.193422    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736853    1.502974   14.208640    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021687    3.719045   14.199732    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313847    4.479957   16.296131    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992248    2.286594   16.402090    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736312    4.451724   16.346904    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454414    2.263833   16.343281    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734622    5.933906   14.212266    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020478    8.175146   14.193416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302971    5.945753   14.200641    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586361    8.178449   14.193508    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592360    6.710824   16.291609    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296816    8.943561   16.300188    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020869    6.708715   16.284383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287434    1.505261   14.218798    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586353    3.718982   14.191758    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153860    4.480957   16.270576    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586432    2.250388   16.290292    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166252    5.949547   14.191006    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450046    8.175604   14.187565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733079    8.926414   16.278739    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446116    6.703172   16.282962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165103    8.933944   16.278485    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285166    1.247630   20.081547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164162    2.107447   19.058062    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824126    2.149989   20.828835    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904493    4.094518   19.566241    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925639    3.539580   17.832884    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718733    3.568152   20.063608    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892777    4.737134   19.040234    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487928    1.313007   20.749747    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252223    3.244107   19.972142    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423974    5.867405   20.832539    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691742    6.568494   20.952882    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814457    8.684019   20.056314    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013317    8.765344   19.032738    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426734    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976432    8.495271   18.983528    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664789    5.582617   20.258757    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531388    7.139234   20.536136    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474094    2.126989   19.999734    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886140    3.993185   19.326792    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100452    8.691560   19.947207    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843347    2.213701   21.015601    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019778    6.730068   21.064136    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831844    8.703914   20.004010    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213415    4.448221   19.933467    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020957    6.316229   20.825221    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:03:17  -5.25   +inf  -265.999487    3             
iter:   2  03:04:20  -4.90  -3.46  -265.998797    2             
iter:   3  03:05:24  -5.86  -3.50  -265.995998    2             
iter:   4  03:06:27  -6.94  -4.47  -265.995979    2             
iter:   5  03:07:30  -7.66  -4.82  -265.995964    2             

Converged after 5 iterations.

Dipole moment: (34.882161, 25.146422, -0.659855) |e|*Ang

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

Kinetic:       -617.594605
Potential:     +463.211618
External:        +0.000000
XC:            -122.270872
Entropy (-ST):   -0.549910
Local:          +10.932850
--------------------------
Free energy:   -266.270919
Extrapolated:  -265.995964

Fermi level: -2.86075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13393    0.23472
  0   295     -3.04595    0.21609
  0   296     -3.01510    0.20599
  0   297     -2.89141    0.14401

  1   294     -3.21882    0.24322
  1   295     -3.13537    0.23492
  1   296     -3.09336    0.22775
  1   297     -2.97102    0.18769



Forces in eV/Ang:
  0 Cu   -0.00133    0.00617    0.04439
  1 Cu    0.00434   -0.00372    0.04979
  2 Cu   -0.00469   -0.00277    0.04490
  3 Cu    0.00061   -0.00289    0.05150
  4 Cu    0.00414   -0.00124   -0.00190
  5 Cu    0.00379    0.02701   -0.01786
  6 Cu    0.00186   -0.00456   -0.01617
  7 Cu    0.00579    0.02321    0.00110
  8 Cu    0.00176    0.00288    0.00264
  9 Cu    0.00194    0.00146    0.00497
 10 Cu   -0.00160    0.00008    0.00169
 11 Cu   -0.00434    0.00121    0.00269
 12 Cu    0.00077    0.00027    0.00046
 13 Cu    0.00541   -0.00584    0.00500
 14 Cu   -0.00183    0.00250    0.01629
 15 Cu   -0.00744   -0.00586    0.00249
 16 Cu   -0.00253    0.00415    0.04822
 17 Cu    0.00276    0.00641    0.04011
 18 Cu   -0.00031    0.00320    0.04708
 19 Cu    0.00586   -0.00138    0.04367
 20 Cu   -0.00156    0.00190   -0.01335
 21 Cu   -0.00527    0.02345   -0.01554
 22 Cu   -0.00629    0.01835   -0.01294
 23 Cu   -0.00084   -0.00229    0.00934
 24 Cu    0.00042    0.00007    0.00046
 25 Cu   -0.00158   -0.00069    0.00322
 26 Cu   -0.00035   -0.00060    0.00001
 27 Cu   -0.00174    0.00244   -0.00255
 28 Cu   -0.00075    0.00262   -0.00073
 29 Cu   -0.00269    0.00050    0.00056
 30 Cu    0.00748    0.00102    0.04717
 31 Cu   -0.00325   -0.00701    0.03306
 32 Cu   -0.00966    0.03400    0.05809
 33 Cu   -0.00494    0.01038   -0.03349
 34 Cu   -0.00325    0.00222    0.00169
 35 Cu   -0.00146    0.00061    0.00312
 36 Cu   -0.00348    0.00082   -0.00040
 37 Cu   -0.00152   -0.00155   -0.00563
 38 Cu    0.00439    0.00825    0.04340
 39 Cu   -0.00727   -0.00024    0.04464
 40 Cu   -0.00507    0.01463   -0.02555
 41 Cu    0.00697   -0.01451   -0.00204
 42 Cu    0.01424    0.02114   -0.03182
 43 Cu    0.00005   -0.00074    0.00228
 44 Cu   -0.00288   -0.00046    0.00054
 45 Cu   -0.00118   -0.00149   -0.00199
 46 Cu   -0.00077   -0.00070    0.00125
 47 Cu   -0.00200    0.00197   -0.00020
 48 H    -0.00820   -0.00489    0.00292
 49 H     0.01776   -0.00208   -0.00131
 50 H     0.00596   -0.01265    0.02140
 51 H    -0.00592    0.01429   -0.00964
 52 H     0.01543    0.00906    0.03840
 53 H    -0.00000    0.00551    0.00146
 54 H     0.02930    0.00054    0.00057
 55 H     0.00204   -0.00775    0.01477
 56 H     0.00957    0.00388   -0.01486
 57 H    -0.00620   -0.00405    0.00243
 58 H    -0.00593   -0.00595   -0.00193
 59 H    -0.00483    0.00814   -0.00280
 60 H    -0.01146   -0.00493    0.00106
 61 H     0.00123    0.00209   -0.00025
 62 H     0.00106   -0.00086    0.00376
 63 H    -0.00450    0.00744    0.00233
 64 H    -0.00945    0.00377   -0.00366
 65 O     0.00078    0.00034   -0.00090
 66 O    -0.00200   -0.00199   -0.01734
 67 O    -0.00528   -0.00290    0.00026
 68 O     0.00595   -0.00550    0.00476
 69 O    -0.00778   -0.00982    0.00290
 70 O    -0.00498    0.00174   -0.00711
 71 O     0.02974   -0.00882   -0.00226
 72 O    -0.02120   -0.00501    0.00845

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174250    1.504928   14.205916    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450235    3.720675   14.193425    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736852    1.502974   14.208641    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021684    3.719046   14.199733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313848    4.479957   16.296130    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992251    2.286592   16.402095    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736311    4.451726   16.346917    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454410    2.263830   16.343285    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734621    5.933904   14.212272    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020478    8.175146   14.193416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302970    5.945752   14.200643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586361    8.178449   14.193508    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592359    6.710826   16.291607    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296816    8.943563   16.300187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020868    6.708716   16.284383    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287432    1.505263   14.218799    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586352    3.718983   14.191760    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153858    4.480958   16.270575    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586432    2.250387   16.290288    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166252    5.949546   14.191008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450044    8.175604   14.187565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733078    8.926413   16.278737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446116    6.703172   16.282962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165102    8.933945   16.278484    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285162    1.247627   20.081549    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164172    2.107445   19.058062    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824131    2.149979   20.828852    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904492    4.094529   19.566239    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925650    3.539569   17.832872    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718732    3.568155   20.063609    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892792    4.737135   19.040235    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487931    1.313001   20.749760    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252225    3.244119   19.972133    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423970    5.867403   20.832540    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691738    6.568491   20.952880    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814454    8.684023   20.056313    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013310    8.765341   19.032739    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426735    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976433    8.495270   18.983530    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664785    5.582619   20.258760    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531382    7.139235   20.536134    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474096    2.126989   19.999733    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886141    3.993192   19.326788    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100449    8.691558   19.947207    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843353    2.213694   21.015612    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019783    6.730063   21.064137    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831840    8.703914   20.004006    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213429    4.448217   19.933467    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020945    6.316225   20.825226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:12:34  -5.64   +inf  -265.997425    3             
iter:   2  03:13:37  -5.28  -3.65  -265.997206    2             
iter:   3  03:14:41  -6.22  -3.70  -265.995993    2             
iter:   4  03:15:44  -7.32  -4.88  -265.995981    2             
iter:   5  03:16:47  -8.12  -5.27  -265.995974    2             

Converged after 5 iterations.

Dipole moment: (34.882837, 25.146364, -0.660327) |e|*Ang

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

Kinetic:       -617.655140
Potential:     +463.259596
External:        +0.000000
XC:            -122.267311
Entropy (-ST):   -0.549891
Local:          +10.941827
--------------------------
Free energy:   -266.270920
Extrapolated:  -265.995974

Fermi level: -2.86153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13476    0.23473
  0   295     -3.04673    0.21609
  0   296     -3.01584    0.20598
  0   297     -2.89219    0.14401

  1   294     -3.21960    0.24323
  1   295     -3.13618    0.23493
  1   296     -3.09415    0.22776
  1   297     -2.97170    0.18765



Forces in eV/Ang:
  0 Cu   -0.00128    0.00623    0.04352
  1 Cu    0.00427   -0.00374    0.04897
  2 Cu   -0.00464   -0.00272    0.04398
  3 Cu    0.00073   -0.00290    0.05066
  4 Cu    0.00415   -0.00119   -0.00267
  5 Cu    0.00382    0.02707   -0.01840
  6 Cu    0.00188   -0.00458   -0.01676
  7 Cu    0.00579    0.02324    0.00050
  8 Cu    0.00177    0.00298    0.00265
  9 Cu    0.00204    0.00145    0.00514
 10 Cu   -0.00162    0.00012    0.00186
 11 Cu   -0.00447    0.00117    0.00284
 12 Cu    0.00090    0.00107   -0.00063
 13 Cu    0.00456   -0.00525    0.00289
 14 Cu   -0.00239    0.00203    0.01704
 15 Cu   -0.00748   -0.00523    0.00163
 16 Cu   -0.00263    0.00411    0.04741
 17 Cu    0.00271    0.00641    0.03926
 18 Cu   -0.00027    0.00313    0.04630
 19 Cu    0.00582   -0.00139    0.04281
 20 Cu   -0.00168    0.00190   -0.01388
 21 Cu   -0.00533    0.02347   -0.01619
 22 Cu   -0.00631    0.01826   -0.01348
 23 Cu   -0.00085   -0.00232    0.00960
 24 Cu    0.00043    0.00010    0.00038
 25 Cu   -0.00174   -0.00069    0.00327
 26 Cu   -0.00038   -0.00050   -0.00006
 27 Cu   -0.00147    0.00226   -0.00308
 28 Cu   -0.00044    0.00188   -0.00330
 29 Cu   -0.00248    0.00002   -0.00059
 30 Cu    0.00738    0.00105    0.04625
 31 Cu   -0.00330   -0.00703    0.03225
 32 Cu   -0.00969    0.03410    0.05772
 33 Cu   -0.00497    0.01037   -0.03402
 34 Cu   -0.00336    0.00232    0.00174
 35 Cu   -0.00155    0.00055    0.00311
 36 Cu   -0.00305    0.00134   -0.00014
 37 Cu   -0.00090   -0.00123   -0.00782
 38 Cu    0.00444    0.00821    0.04258
 39 Cu   -0.00719   -0.00025    0.04375
 40 Cu   -0.00500    0.01464   -0.02607
 41 Cu    0.00701   -0.01454   -0.00250
 42 Cu    0.01431    0.02113   -0.03248
 43 Cu    0.00011   -0.00072    0.00222
 44 Cu   -0.00297   -0.00044    0.00046
 45 Cu   -0.00162   -0.00149   -0.00421
 46 Cu   -0.00142   -0.00143    0.00086
 47 Cu   -0.00196    0.00149   -0.00199
 48 H    -0.00761   -0.00590    0.00106
 49 H     0.01699   -0.00050    0.00176
 50 H     0.00555   -0.01126    0.01954
 51 H    -0.00508    0.01323   -0.00965
 52 H     0.01500    0.00954    0.03923
 53 H     0.00023    0.00511    0.00154
 54 H     0.02751    0.00050    0.00033
 55 H     0.00188   -0.00805    0.01282
 56 H     0.00965    0.00287   -0.01375
 57 H    -0.00585   -0.00235    0.00304
 58 H    -0.00651   -0.00701   -0.00243
 59 H    -0.00575    0.00779   -0.00412
 60 H    -0.01004   -0.00471    0.00316
 61 H     0.00129    0.00170   -0.00068
 62 H     0.00103   -0.00080    0.00387
 63 H    -0.00285    0.00770    0.00365
 64 H    -0.01043    0.00429   -0.00533
 65 O    -0.02046    0.01383   -0.03921
 66 O    -0.00788   -0.00166   -0.02441
 67 O    -0.00504   -0.00084   -0.00349
 68 O     0.01214    0.00525    0.00020
 69 O     0.01192   -0.02268   -0.00069
 70 O     0.01444    0.00275   -0.03572
 71 O     0.02994   -0.01764    0.01007
 72 O    -0.01797   -0.03584   -0.00054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174253    1.504932   14.205920    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450238    3.720677   14.193431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736850    1.502974   14.208643    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021679    3.719048   14.199736    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313851    4.479959   16.296129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992256    2.286588   16.402104    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736309    4.451731   16.346943    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454403    2.263825   16.343291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734620    5.933901   14.212285    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020479    8.175146   14.193416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302967    5.945751   14.200647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586361    8.178448   14.193507    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592357    6.710830   16.291602    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296815    8.943566   16.300183    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020865    6.708717   16.284382    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287427    1.505267   14.218802    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586350    3.718983   14.191764    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153853    4.480960   16.270573    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586431    2.250385   16.290278    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166252    5.949546   14.191010    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450040    8.175604   14.187565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733076    8.926410   16.278732    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446114    6.703171   16.282962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165100    8.933948   16.278482    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285154    1.247620   20.081551    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164190    2.107442   19.058065    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824140    2.149959   20.828886    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904489    4.094551   19.566237    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925670    3.539547   17.832845    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718729    3.568162   20.063613    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892822    4.737136   19.040237    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487938    1.312988   20.749785    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252230    3.244142   19.972114    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423962    5.867401   20.832545    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691730    6.568484   20.952878    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814447    8.684032   20.056309    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013297    8.765336   19.032742    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426736    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976433    8.495267   18.983536    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664778    5.582623   20.258766    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531370    7.139237   20.536129    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474086    2.126998   19.999706    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886138    3.993207   19.326777    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100442    8.691555   19.947205    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843370    2.213687   21.015631    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019780    6.730045   21.064137    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831846    8.703914   20.003978    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213458    4.448203   19.933474    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020924    6.316196   20.825227    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:19:45  -6.45   +inf  -265.996176    2             
iter:   2  03:20:48  -6.05  -4.03  -265.996196    2             
iter:   3  03:21:51  -6.96  -4.11  -265.995973    2             
iter:   4  03:22:55  -8.32  -5.43  -265.995976    2             

Converged after 4 iterations.

Dipole moment: (34.882653, 25.146236, -0.659880) |e|*Ang

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

Kinetic:       -617.630202
Potential:     +463.237596
External:        +0.000000
XC:            -122.270545
Entropy (-ST):   -0.549906
Local:          +10.942128
--------------------------
Free energy:   -266.270929
Extrapolated:  -265.995976

Fermi level: -2.86139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13462    0.23473
  0   295     -3.04659    0.21609
  0   296     -3.01572    0.20599
  0   297     -2.89204    0.14401

  1   294     -3.21949    0.24323
  1   295     -3.13603    0.23493
  1   296     -3.09400    0.22775
  1   297     -2.97154    0.18764



Forces in eV/Ang:
  0 Cu   -0.00116    0.00621    0.04278
  1 Cu    0.00421   -0.00388    0.04835
  2 Cu   -0.00456   -0.00269    0.04327
  3 Cu    0.00090   -0.00302    0.05007
  4 Cu    0.00420   -0.00109   -0.00301
  5 Cu    0.00399    0.02718   -0.01892
  6 Cu    0.00165   -0.00452   -0.01718
  7 Cu    0.00567    0.02333   -0.00016
  8 Cu    0.00190    0.00316    0.00216
  9 Cu    0.00186    0.00159    0.00420
 10 Cu   -0.00169    0.00022    0.00102
 11 Cu   -0.00435    0.00134    0.00189
 12 Cu    0.00079    0.00058   -0.00075
 13 Cu    0.00480   -0.00527    0.00320
 14 Cu   -0.00187    0.00193    0.01639
 15 Cu   -0.00732   -0.00554    0.00169
 16 Cu   -0.00283    0.00407    0.04687
 17 Cu    0.00260    0.00654    0.03861
 18 Cu   -0.00017    0.00313    0.04582
 19 Cu    0.00568   -0.00127    0.04213
 20 Cu   -0.00191    0.00185   -0.01440
 21 Cu   -0.00553    0.02336   -0.01656
 22 Cu   -0.00636    0.01821   -0.01371
 23 Cu   -0.00089   -0.00238    0.00894
 24 Cu    0.00033   -0.00007   -0.00007
 25 Cu   -0.00179   -0.00084    0.00276
 26 Cu   -0.00033   -0.00063   -0.00058
 27 Cu   -0.00165    0.00230   -0.00347
 28 Cu   -0.00067    0.00232   -0.00316
 29 Cu   -0.00258    0.00027   -0.00085
 30 Cu    0.00718    0.00108    0.04552
 31 Cu   -0.00341   -0.00717    0.03161
 32 Cu   -0.00975    0.03418    0.05719
 33 Cu   -0.00480    0.01044   -0.03431
 34 Cu   -0.00338    0.00248    0.00131
 35 Cu   -0.00146    0.00072    0.00269
 36 Cu   -0.00347    0.00109   -0.00047
 37 Cu   -0.00126   -0.00140   -0.00863
 38 Cu    0.00456    0.00819    0.04204
 39 Cu   -0.00695   -0.00015    0.04312
 40 Cu   -0.00486    0.01458   -0.02650
 41 Cu    0.00709   -0.01462   -0.00301
 42 Cu    0.01457    0.02101   -0.03273
 43 Cu    0.00024   -0.00092    0.00174
 44 Cu   -0.00289   -0.00059   -0.00000
 45 Cu   -0.00141   -0.00153   -0.00469
 46 Cu   -0.00108   -0.00106    0.00039
 47 Cu   -0.00194    0.00183   -0.00214
 48 H    -0.00785   -0.00493    0.00186
 49 H     0.01669   -0.00085   -0.00052
 50 H     0.00598   -0.01180    0.02020
 51 H    -0.00538    0.01333   -0.00987
 52 H     0.01505    0.00933    0.03867
 53 H     0.00035    0.00472    0.00145
 54 H     0.02820    0.00039    0.00051
 55 H     0.00185   -0.00787    0.01361
 56 H     0.00929    0.00311   -0.01409
 57 H    -0.00563   -0.00326    0.00278
 58 H    -0.00608   -0.00634   -0.00212
 59 H    -0.00494    0.00784   -0.00343
 60 H    -0.00998   -0.00465    0.00104
 61 H     0.00109    0.00192   -0.00050
 62 H     0.00095   -0.00092    0.00326
 63 H    -0.00382    0.00679    0.00254
 64 H    -0.00976    0.00362   -0.00439
 65 O    -0.01160    0.00843   -0.02316
 66 O    -0.00575   -0.00129   -0.01991
 67 O    -0.00495   -0.00076   -0.00090
 68 O     0.00954   -0.00012    0.00398
 69 O     0.00410   -0.01738    0.00103
 70 O     0.00710    0.00195   -0.02278
 71 O     0.03072   -0.01466    0.00435
 72 O    -0.01902   -0.02304    0.00368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174258    1.504939   14.205926    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450242    3.720680   14.193439    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736847    1.502975   14.208645    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021670    3.719050   14.199739    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313855    4.479962   16.296126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992263    2.286581   16.402117    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736305    4.451737   16.346981    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454392    2.263818   16.343300    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734619    5.933895   14.212304    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020480    8.175147   14.193415    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302964    5.945750   14.200653    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586360    8.178448   14.193506    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592354    6.710836   16.291595    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296813    8.943572   16.300176    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020861    6.708719   16.284380    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287419    1.505272   14.218806    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586347    3.718984   14.191769    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153845    4.480963   16.270570    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586429    2.250383   16.290262    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166253    5.949544   14.191013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450035    8.175603   14.187565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733074    8.926407   16.278722    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446112    6.703170   16.282962    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165097    8.933953   16.278477    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285143    1.247609   20.081553    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164216    2.107438   19.058069    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824154    2.149930   20.828937    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904485    4.094584   19.566233    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925700    3.539513   17.832805    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718724    3.568172   20.063617    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892866    4.737138   19.040240    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487947    1.312969   20.749822    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252237    3.244176   19.972087    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423951    5.867396   20.832551    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691717    6.568473   20.952874    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814437    8.684045   20.056303    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013277    8.765328   19.032747    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426737    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976434    8.495262   18.983544    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664767    5.582629   20.258776    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531352    7.139239   20.536122    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474070    2.127012   19.999664    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886133    3.993231   19.326760    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100432    8.691551   19.947202    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843395    2.213676   21.015661    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019773    6.730016   21.064138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831857    8.703914   20.003935    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213502    4.448181   19.933486    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020892    6.316152   20.825231    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:24:35  -6.83   +inf  -265.996124    2             
iter:   2  03:25:39  -6.48  -4.23  -265.996045    2             
iter:   3  03:26:42  -7.35  -4.33  -265.996001    2             
iter:   4  03:27:45  -8.15  -5.25  -265.995996    2             

Converged after 4 iterations.

Dipole moment: (34.882244, 25.146077, -0.660144) |e|*Ang

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

Kinetic:       -617.663153
Potential:     +463.267902
External:        +0.000000
XC:            -122.268062
Entropy (-ST):   -0.549892
Local:          +10.942263
--------------------------
Free energy:   -266.270942
Extrapolated:  -265.995996

Fermi level: -2.86146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13469    0.23473
  0   295     -3.04666    0.21609
  0   296     -3.01578    0.20598
  0   297     -2.89211    0.14401

  1   294     -3.21955    0.24323
  1   295     -3.13611    0.23493
  1   296     -3.09408    0.22775
  1   297     -2.97163    0.18765



Forces in eV/Ang:
  0 Cu   -0.00119    0.00626    0.04326
  1 Cu    0.00417   -0.00378    0.04876
  2 Cu   -0.00453   -0.00265    0.04373
  3 Cu    0.00092   -0.00293    0.05049
  4 Cu    0.00420   -0.00111   -0.00274
  5 Cu    0.00398    0.02715   -0.01858
  6 Cu    0.00169   -0.00453   -0.01687
  7 Cu    0.00568    0.02331    0.00025
  8 Cu    0.00187    0.00307    0.00218
  9 Cu    0.00205    0.00151    0.00478
 10 Cu   -0.00165    0.00029    0.00133
 11 Cu   -0.00450    0.00126    0.00238
 12 Cu    0.00076    0.00089   -0.00013
 13 Cu    0.00446   -0.00501    0.00366
 14 Cu   -0.00222    0.00203    0.01659
 15 Cu   -0.00722   -0.00511    0.00185
 16 Cu   -0.00283    0.00406    0.04729
 17 Cu    0.00262    0.00644    0.03906
 18 Cu   -0.00019    0.00309    0.04622
 19 Cu    0.00568   -0.00137    0.04261
 20 Cu   -0.00192    0.00187   -0.01405
 21 Cu   -0.00551    0.02339   -0.01625
 22 Cu   -0.00637    0.01817   -0.01351
 23 Cu   -0.00086   -0.00240    0.00906
 24 Cu    0.00031   -0.00005   -0.00004
 25 Cu   -0.00182   -0.00081    0.00294
 26 Cu   -0.00036   -0.00056   -0.00040
 27 Cu   -0.00146    0.00209   -0.00297
 28 Cu   -0.00058    0.00193   -0.00267
 29 Cu   -0.00254   -0.00003   -0.00025
 30 Cu    0.00717    0.00111    0.04598
 31 Cu   -0.00338   -0.00706    0.03209
 32 Cu   -0.00975    0.03421    0.05757
 33 Cu   -0.00482    0.01042   -0.03405
 34 Cu   -0.00340    0.00240    0.00116
 35 Cu   -0.00148    0.00069    0.00273
 36 Cu   -0.00306    0.00126   -0.00010
 37 Cu   -0.00099   -0.00109   -0.00729
 38 Cu    0.00457    0.00816    0.04248
 39 Cu   -0.00696   -0.00023    0.04357
 40 Cu   -0.00485    0.01459   -0.02617
 41 Cu    0.00709   -0.01463   -0.00266
 42 Cu    0.01456    0.02103   -0.03247
 43 Cu    0.00024   -0.00087    0.00203
 44 Cu   -0.00282   -0.00055    0.00012
 45 Cu   -0.00158   -0.00156   -0.00381
 46 Cu   -0.00129   -0.00136    0.00100
 47 Cu   -0.00184    0.00148   -0.00169
 48 H    -0.00842   -0.00431    0.00117
 49 H     0.01577   -0.00062   -0.00254
 50 H     0.00629   -0.01150    0.01979
 51 H    -0.00511    0.01325   -0.00970
 52 H     0.01507    0.00929    0.03889
 53 H     0.00026    0.00475    0.00153
 54 H     0.02830    0.00018    0.00119
 55 H     0.00229   -0.00721    0.01341
 56 H     0.00942    0.00328   -0.01406
 57 H    -0.00508   -0.00427    0.00257
 58 H    -0.00550   -0.00689   -0.00222
 59 H    -0.00427    0.00785   -0.00404
 60 H    -0.00947   -0.00448   -0.00097
 61 H     0.00123    0.00169   -0.00067
 62 H     0.00088   -0.00104    0.00289
 63 H    -0.00437    0.00508    0.00151
 64 H    -0.00928    0.00222   -0.00446
 65 O    -0.01486    0.01028   -0.02874
 66 O    -0.00532   -0.00198   -0.02148
 67 O    -0.00483   -0.00091   -0.00181
 68 O     0.01069    0.00181    0.00229
 69 O     0.00672   -0.01940    0.00031
 70 O     0.00927    0.00219   -0.02708
 71 O     0.03001   -0.01551    0.00677
 72 O    -0.01863   -0.02688    0.00229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174265    1.504948   14.205933    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450247    3.720685   14.193451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736843    1.502975   14.208648    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021660    3.719054   14.199744    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313859    4.479966   16.296122    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992271    2.286573   16.402134    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736301    4.451744   16.347033    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454377    2.263808   16.343312    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734617    5.933888   14.212329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020481    8.175147   14.193414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302959    5.945749   14.200660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586360    8.178446   14.193504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592350    6.710844   16.291586    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296811    8.943579   16.300167    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020856    6.708721   16.284377    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287409    1.505279   14.218812    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586343    3.718985   14.191775    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153835    4.480968   16.270566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586428    2.250380   16.290240    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166253    5.949542   14.191018    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450027    8.175603   14.187564    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733070    8.926402   16.278709    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446108    6.703168   16.282961    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165093    8.933958   16.278471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285127    1.247596   20.081556    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164251    2.107433   19.058072    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824174    2.149891   20.829004    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904481    4.094628   19.566227    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925741    3.539467   17.832751    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718719    3.568185   20.063624    ( 0.0000,  0.0000,  0.0000)
  54 H      0.892925    4.737140   19.040245    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487961    1.312944   20.749871    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252246    3.244223   19.972050    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423936    5.867390   20.832559    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691701    6.568459   20.952869    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814424    8.684062   20.056295    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013252    8.765317   19.032751    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426739    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976435    8.495257   18.983553    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664752    5.582634   20.258787    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531328    7.139242   20.536113    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474045    2.127033   19.999603    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886127    3.993262   19.326737    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100419    8.691545   19.947198    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843429    2.213663   21.015701    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019762    6.729976   21.064138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831873    8.703913   20.003875    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213561    4.448150   19.933503    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020851    6.316089   20.825234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:31:30  -7.11   +inf  -265.996021    2             
iter:   2  03:32:33  -6.83  -4.40  -265.996050    2             
iter:   3  03:33:37  -7.69  -4.48  -265.996004    2             

Converged after 3 iterations.

Dipole moment: (34.881508, 25.145864, -0.659970) |e|*Ang

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

Kinetic:       -617.587590
Potential:     +463.200394
External:        +0.000000
XC:            -122.276432
Entropy (-ST):   -0.549910
Local:          +10.942578
--------------------------
Free energy:   -266.270959
Extrapolated:  -265.996004

Fermi level: -2.86151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13479    0.23473
  0   295     -3.04671    0.21609
  0   296     -3.01582    0.20598
  0   297     -2.89217    0.14401

  1   294     -3.21963    0.24323
  1   295     -3.13618    0.23493
  1   296     -3.09413    0.22776
  1   297     -2.97167    0.18764



Forces in eV/Ang:
  0 Cu   -0.00134    0.00612    0.04262
  1 Cu    0.00442   -0.00379    0.04808
  2 Cu   -0.00477   -0.00283    0.04309
  3 Cu    0.00052   -0.00296    0.04974
  4 Cu    0.00410   -0.00123   -0.00343
  5 Cu    0.00364    0.02703   -0.01917
  6 Cu    0.00203   -0.00456   -0.01752
  7 Cu    0.00590    0.02321   -0.00029
  8 Cu    0.00147    0.00276    0.00238
  9 Cu    0.00150    0.00137    0.00433
 10 Cu   -0.00157   -0.00019    0.00142
 11 Cu   -0.00387    0.00108    0.00226
 12 Cu    0.00077    0.00055   -0.00077
 13 Cu    0.00460   -0.00530    0.00308
 14 Cu   -0.00187    0.00182    0.01609
 15 Cu   -0.00718   -0.00561    0.00178
 16 Cu   -0.00243    0.00418    0.04649
 17 Cu    0.00277    0.00646    0.03837
 18 Cu   -0.00032    0.00321    0.04538
 19 Cu    0.00595   -0.00132    0.04185
 20 Cu   -0.00147    0.00190   -0.01465
 21 Cu   -0.00520    0.02351   -0.01699
 22 Cu   -0.00625    0.01838   -0.01417
 23 Cu   -0.00085   -0.00196    0.00890
 24 Cu    0.00054    0.00017    0.00028
 25 Cu   -0.00146   -0.00055    0.00278
 26 Cu   -0.00039   -0.00036   -0.00040
 27 Cu   -0.00165    0.00254   -0.00342
 28 Cu   -0.00052    0.00223   -0.00322
 29 Cu   -0.00236    0.00055   -0.00076
 30 Cu    0.00756    0.00096    0.04537
 31 Cu   -0.00325   -0.00709    0.03128
 32 Cu   -0.00964    0.03403    0.05701
 33 Cu   -0.00507    0.01040   -0.03472
 34 Cu   -0.00304    0.00213    0.00168
 35 Cu   -0.00152    0.00050    0.00273
 36 Cu   -0.00346    0.00101   -0.00042
 37 Cu   -0.00120   -0.00167   -0.00833
 38 Cu    0.00430    0.00829    0.04162
 39 Cu   -0.00739   -0.00019    0.04279
 40 Cu   -0.00518    0.01462   -0.02685
 41 Cu    0.00696   -0.01452   -0.00322
 42 Cu    0.01412    0.02118   -0.03325
 43 Cu   -0.00012   -0.00059    0.00165
 44 Cu   -0.00300   -0.00037    0.00020
 45 Cu   -0.00136   -0.00141   -0.00447
 46 Cu   -0.00124   -0.00080    0.00051
 47 Cu   -0.00210    0.00181   -0.00209
 48 H    -0.00914   -0.00303    0.00112
 49 H     0.01493   -0.00081   -0.00558
 50 H     0.00714   -0.01185    0.01999
 51 H    -0.00538    0.01323   -0.00967
 52 H     0.01503    0.00906    0.03832
 53 H     0.00021    0.00412    0.00158
 54 H     0.02885   -0.00004    0.00179
 55 H     0.00254   -0.00691    0.01386
 56 H     0.00922    0.00335   -0.01408
 57 H    -0.00446   -0.00554    0.00234
 58 H    -0.00469   -0.00671   -0.00200
 59 H    -0.00303    0.00788   -0.00400
 60 H    -0.00899   -0.00433   -0.00385
 61 H     0.00115    0.00165   -0.00053
 62 H     0.00076   -0.00115    0.00225
 63 H    -0.00546    0.00325    0.00003
 64 H    -0.00844    0.00078   -0.00381
 65 O    -0.01117    0.00803   -0.02278
 66 O    -0.00502   -0.00150   -0.01829
 67 O    -0.00487   -0.00051   -0.00037
 68 O     0.00943   -0.00096    0.00466
 69 O     0.00385   -0.01720    0.00111
 70 O     0.00666    0.00169   -0.02155
 71 O     0.03100   -0.01469    0.00436
 72 O    -0.01895   -0.02126    0.00428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174273    1.504958   14.205942    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450253    3.720690   14.193465    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736838    1.502976   14.208651    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021646    3.719058   14.199750    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313865    4.479971   16.296117    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992282    2.286563   16.402156    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736296    4.451754   16.347098    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454359    2.263796   16.343326    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734614    5.933879   14.212361    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020482    8.175148   14.193414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302954    5.945747   14.200669    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586359    8.178445   14.193502    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592345    6.710853   16.291574    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296809    8.943588   16.300156    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020849    6.708724   16.284373    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287397    1.505288   14.218819    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586338    3.718987   14.191783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153823    4.480973   16.270560    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586426    2.250376   16.290213    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166254    5.949540   14.191023    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450018    8.175602   14.187563    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733066    8.926396   16.278693    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446104    6.703166   16.282960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165088    8.933965   16.278463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285107    1.247581   20.081559    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164293    2.107427   19.058071    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824199    2.149842   20.829089    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904474    4.094683   19.566221    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925792    3.539411   17.832685    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718711    3.568201   20.063632    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893001    4.737142   19.040252    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487978    1.312913   20.749933    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252257    3.244280   19.972004    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423919    5.867380   20.832569    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691682    6.568441   20.952862    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814410    8.684084   20.056284    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013221    8.765303   19.032751    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426741    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976436    8.495249   18.983565    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664731    5.582638   20.258800    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531300    7.139243   20.536102    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474016    2.127059   19.999527    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886119    3.993300   19.326710    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100403    8.691539   19.947195    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843471    2.213644   21.015753    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019749    6.729927   21.064138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831894    8.703913   20.003802    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213636    4.448112   19.933523    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020799    6.316012   20.825238    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:37:22  -6.63   +inf  -265.996190    2             
iter:   2  03:38:25  -6.59  -4.25  -265.996089    2             
iter:   3  03:39:28  -7.36  -4.38  -265.996052    2             
iter:   4  03:40:32  -7.95  -5.01  -265.996038    2             

Converged after 4 iterations.

Dipole moment: (34.880752, 25.145573, -0.660386) |e|*Ang

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

Kinetic:       -617.722796
Potential:     +463.323456
External:        +0.000000
XC:            -122.264294
Entropy (-ST):   -0.549883
Local:          +10.942538
--------------------------
Free energy:   -266.270979
Extrapolated:  -265.996038

Fermi level: -2.86168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13495    0.23473
  0   295     -3.04686    0.21609
  0   296     -3.01597    0.20597
  0   297     -2.89231    0.14400

  1   294     -3.21977    0.24323
  1   295     -3.13634    0.23493
  1   296     -3.09430    0.22776
  1   297     -2.97185    0.18764



Forces in eV/Ang:
  0 Cu   -0.00111    0.00628    0.04314
  1 Cu    0.00412   -0.00389    0.04863
  2 Cu   -0.00445   -0.00260    0.04355
  3 Cu    0.00106   -0.00301    0.05039
  4 Cu    0.00422   -0.00112   -0.00262
  5 Cu    0.00407    0.02716   -0.01854
  6 Cu    0.00151   -0.00457   -0.01680
  7 Cu    0.00562    0.02332    0.00022
  8 Cu    0.00191    0.00297    0.00201
  9 Cu    0.00212    0.00152    0.00490
 10 Cu   -0.00170    0.00040    0.00131
 11 Cu   -0.00463    0.00130    0.00255
 12 Cu    0.00055    0.00090    0.00072
 13 Cu    0.00416   -0.00468    0.00433
 14 Cu   -0.00218    0.00208    0.01698
 15 Cu   -0.00694   -0.00486    0.00239
 16 Cu   -0.00299    0.00401    0.04717
 17 Cu    0.00254    0.00653    0.03885
 18 Cu   -0.00013    0.00309    0.04612
 19 Cu    0.00558   -0.00130    0.04250
 20 Cu   -0.00205    0.00193   -0.01407
 21 Cu   -0.00569    0.02340   -0.01611
 22 Cu   -0.00642    0.01816   -0.01342
 23 Cu   -0.00091   -0.00242    0.00885
 24 Cu    0.00017   -0.00017   -0.00011
 25 Cu   -0.00179   -0.00076    0.00290
 26 Cu   -0.00031   -0.00058   -0.00036
 27 Cu   -0.00140    0.00192   -0.00210
 28 Cu   -0.00061    0.00175   -0.00191
 29 Cu   -0.00252   -0.00020    0.00050
 30 Cu    0.00699    0.00117    0.04580
 31 Cu   -0.00346   -0.00714    0.03198
 32 Cu   -0.00979    0.03424    0.05760
 33 Cu   -0.00469    0.01039   -0.03392
 34 Cu   -0.00336    0.00232    0.00094
 35 Cu   -0.00137    0.00078    0.00263
 36 Cu   -0.00287    0.00130    0.00077
 37 Cu   -0.00097   -0.00085   -0.00638
 38 Cu    0.00467    0.00812    0.04237
 39 Cu   -0.00679   -0.00017    0.04347
 40 Cu   -0.00475    0.01466   -0.02613
 41 Cu    0.00713   -0.01466   -0.00262
 42 Cu    0.01476    0.02102   -0.03228
 43 Cu    0.00026   -0.00083    0.00210
 44 Cu   -0.00270   -0.00064    0.00016
 45 Cu   -0.00163   -0.00150   -0.00316
 46 Cu   -0.00131   -0.00144    0.00166
 47 Cu   -0.00174    0.00128   -0.00101
 48 H    -0.00982   -0.00184    0.00072
 49 H     0.01346   -0.00069   -0.00949
 50 H     0.00749   -0.01160    0.01964
 51 H    -0.00481    0.01297   -0.00971
 52 H     0.01502    0.00906    0.03876
 53 H     0.00033    0.00415    0.00155
 54 H     0.02929   -0.00040    0.00296
 55 H     0.00305   -0.00573    0.01392
 56 H     0.00905    0.00378   -0.01434
 57 H    -0.00355   -0.00743    0.00183
 58 H    -0.00380   -0.00704   -0.00197
 59 H    -0.00190    0.00787   -0.00431
 60 H    -0.00827   -0.00405   -0.00752
 61 H     0.00125    0.00144   -0.00064
 62 H     0.00066   -0.00135    0.00160
 63 H    -0.00662    0.00062   -0.00190
 64 H    -0.00742   -0.00132   -0.00337
 65 O    -0.01025    0.00721   -0.02092
 66 O    -0.00367   -0.00305   -0.02226
 67 O    -0.00452   -0.00035   -0.00029
 68 O     0.00887   -0.00054    0.00352
 69 O     0.00261   -0.01649    0.00098
 70 O     0.00503    0.00143   -0.01968
 71 O     0.02999   -0.01402    0.00425
 72 O    -0.01858   -0.01837    0.00479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174283    1.504971   14.205953    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450261    3.720696   14.193482    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736832    1.502976   14.208655    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021630    3.719064   14.199758    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313872    4.479977   16.296111    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992295    2.286552   16.402183    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736289    4.451766   16.347176    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454338    2.263782   16.343345    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734611    5.933868   14.212399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020484    8.175149   14.193412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302947    5.945744   14.200679    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586358    8.178443   14.193499    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592340    6.710865   16.291561    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296807    8.943598   16.300142    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020841    6.708727   16.284369    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287382    1.505298   14.218827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586332    3.718989   14.191793    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153808    4.480980   16.270555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586423    2.250371   16.290181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166255    5.949538   14.191030    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450007    8.175601   14.187562    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733061    8.926389   16.278673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446099    6.703163   16.282959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165082    8.933974   16.278454    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285080    1.247566   20.081562    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164341    2.107420   19.058064    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824231    2.149783   20.829191    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904468    4.094749   19.566213    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925854    3.539342   17.832605    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718703    3.568219   20.063642    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893092    4.737145   19.040262    ( 0.0000,  0.0000,  0.0000)
  55 H      4.487999    1.312877   20.750008    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252271    3.244351   19.971948    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423900    5.867365   20.832580    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691660    6.568419   20.952855    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814394    8.684111   20.056271    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013185    8.765288   19.032745    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867493   20.426743    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976436    8.495240   18.983577    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664705    5.582638   20.258811    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531267    7.139240   20.536089    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473981    2.127088   19.999439    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886111    3.993346   19.326675    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100384    8.691532   19.947191    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843522    2.213621   21.015816    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019735    6.729868   21.064138    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831916    8.703912   20.003717    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213726    4.448066   19.933547    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020736    6.315924   20.825245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:44:29  -6.52   +inf  -265.996163    2             
iter:   2  03:45:33  -6.23  -4.10  -265.996187    2             
iter:   3  03:46:36  -7.05  -4.21  -265.996037    2             
iter:   4  03:47:39  -7.56  -4.92  -265.996052    2             

Converged after 4 iterations.

Dipole moment: (34.879801, 25.145317, -0.659945) |e|*Ang

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

Kinetic:       -617.615291
Potential:     +463.227651
External:        +0.000000
XC:            -122.275933
Entropy (-ST):   -0.549898
Local:          +10.942469
--------------------------
Free energy:   -266.271001
Extrapolated:  -265.996052

Fermi level: -2.86156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13480    0.23473
  0   295     -3.04674    0.21608
  0   296     -3.01586    0.20598
  0   297     -2.89220    0.14400

  1   294     -3.21969    0.24323
  1   295     -3.13621    0.23493
  1   296     -3.09416    0.22775
  1   297     -2.97172    0.18764



Forces in eV/Ang:
  0 Cu   -0.00105    0.00629    0.04246
  1 Cu    0.00397   -0.00402    0.04805
  2 Cu   -0.00431   -0.00258    0.04291
  3 Cu    0.00127   -0.00316    0.04982
  4 Cu    0.00426   -0.00113   -0.00305
  5 Cu    0.00445    0.02723   -0.01917
  6 Cu    0.00123   -0.00448   -0.01714
  7 Cu    0.00532    0.02339   -0.00042
  8 Cu    0.00191    0.00315    0.00191
  9 Cu    0.00210    0.00159    0.00439
 10 Cu   -0.00152    0.00035    0.00108
 11 Cu   -0.00443    0.00133    0.00224
 12 Cu    0.00034    0.00072   -0.00079
 13 Cu    0.00382   -0.00446    0.00288
 14 Cu   -0.00200    0.00183    0.01534
 15 Cu   -0.00661   -0.00482    0.00150
 16 Cu   -0.00321    0.00398    0.04663
 17 Cu    0.00246    0.00668    0.03833
 18 Cu   -0.00004    0.00302    0.04559
 19 Cu    0.00545   -0.00115    0.04187
 20 Cu   -0.00232    0.00181   -0.01461
 21 Cu   -0.00586    0.02337   -0.01644
 22 Cu   -0.00649    0.01816   -0.01360
 23 Cu   -0.00080   -0.00239    0.00847
 24 Cu   -0.00008   -0.00015   -0.00019
 25 Cu   -0.00199   -0.00099    0.00263
 26 Cu   -0.00045   -0.00057   -0.00054
 27 Cu   -0.00152    0.00196   -0.00309
 28 Cu   -0.00075    0.00188   -0.00316
 29 Cu   -0.00260   -0.00006   -0.00077
 30 Cu    0.00678    0.00116    0.04512
 31 Cu   -0.00352   -0.00728    0.03128
 32 Cu   -0.00984    0.03430    0.05705
 33 Cu   -0.00446    0.01048   -0.03422
 34 Cu   -0.00355    0.00257    0.00108
 35 Cu   -0.00154    0.00082    0.00246
 36 Cu   -0.00286    0.00114   -0.00038
 37 Cu   -0.00103   -0.00101   -0.00796
 38 Cu    0.00479    0.00809    0.04186
 39 Cu   -0.00656    0.00000    0.04287
 40 Cu   -0.00456    0.01455   -0.02670
 41 Cu    0.00718   -0.01467   -0.00308
 42 Cu    0.01502    0.02097   -0.03256
 43 Cu    0.00034   -0.00103    0.00165
 44 Cu   -0.00232   -0.00065   -0.00009
 45 Cu   -0.00151   -0.00150   -0.00443
 46 Cu   -0.00108   -0.00135    0.00059
 47 Cu   -0.00172    0.00146   -0.00194
 48 H    -0.01076   -0.00008    0.00053
 49 H     0.01218   -0.00085   -0.01327
 50 H     0.00849   -0.01176    0.01940
 51 H    -0.00500    0.01273   -0.00961
 52 H     0.01493    0.00886    0.03786
 53 H     0.00025    0.00341    0.00161
 54 H     0.02967   -0.00064    0.00372
 55 H     0.00337   -0.00519    0.01411
 56 H     0.00889    0.00367   -0.01412
 57 H    -0.00269   -0.00913    0.00144
 58 H    -0.00267   -0.00696   -0.00174
 59 H    -0.00019    0.00784   -0.00434
 60 H    -0.00760   -0.00382   -0.01105
 61 H     0.00120    0.00127   -0.00050
 62 H     0.00052   -0.00149    0.00087
 63 H    -0.00787   -0.00176   -0.00385
 64 H    -0.00626   -0.00324   -0.00263
 65 O    -0.00670    0.00503   -0.01430
 66 O    -0.00383   -0.00211   -0.01819
 67 O    -0.00438    0.00007    0.00124
 68 O     0.00725   -0.00223    0.00383
 69 O    -0.00027   -0.01382    0.00156
 70 O     0.00230    0.00097   -0.01350
 71 O     0.03013   -0.01315    0.00258
 72 O    -0.01847   -0.01197    0.00665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174295    1.504987   14.205966    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450270    3.720703   14.193503    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736825    1.502978   14.208660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021611    3.719070   14.199766    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313880    4.479984   16.296105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992309    2.286539   16.402213    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736281    4.451780   16.347267    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454313    2.263766   16.343366    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734608    5.933855   14.212442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020485    8.175150   14.193411    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302939    5.945741   14.200691    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586357    8.178441   14.193496    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592333    6.710878   16.291545    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296803    8.943610   16.300126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020832    6.708730   16.284364    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287364    1.505311   14.218836    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586325    3.718992   14.191804    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153791    4.480988   16.270548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586420    2.250367   16.290143    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166256    5.949534   14.191037    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449995    8.175599   14.187561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733054    8.926381   16.278650    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446093    6.703160   16.282958    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165076    8.933983   16.278443    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285048    1.247551   20.081565    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164394    2.107411   19.058045    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824270    2.149714   20.829310    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904460    4.094826   19.566203    ( 0.0000,  0.0000,  0.0000)
  52 H      3.925926    3.539262   17.832512    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718693    3.568240   20.063654    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893201    4.737146   19.040276    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488025    1.312838   20.750097    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252286    3.244433   19.971883    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423880    5.867342   20.832592    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691637    6.568393   20.952846    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814380    8.684142   20.056255    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013144    8.765270   19.032729    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606326    7.867492   20.426746    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976437    8.495228   18.983590    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664670    5.582632   20.258820    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531231    7.139231   20.536076    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473946    2.127120   19.999345    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886103    3.993399   19.326637    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100362    8.691525   19.947189    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843579    2.213593   21.015889    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019722    6.729803   21.064139    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831938    8.703909   20.003627    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213832    4.448014   19.933574    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020663    6.315830   20.825257    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:50:35  -6.25   +inf  -265.996431    2             
iter:   2  03:51:38  -6.01  -4.01  -265.996248    2             
iter:   3  03:52:41  -6.87  -4.08  -265.996083    2             
iter:   4  03:53:45  -7.51  -5.11  -265.996079    2             

Converged after 4 iterations.

Dipole moment: (34.879232, 25.144944, -0.660232) |e|*Ang

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

Kinetic:       -617.652203
Potential:     +463.262358
External:        +0.000000
XC:            -122.273671
Entropy (-ST):   -0.549891
Local:          +10.942383
--------------------------
Free energy:   -266.271024
Extrapolated:  -265.996079

Fermi level: -2.86154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13479    0.23473
  0   295     -3.04672    0.21608
  0   296     -3.01584    0.20597
  0   297     -2.89217    0.14399

  1   294     -3.21967    0.24323
  1   295     -3.13619    0.23493
  1   296     -3.09414    0.22775
  1   297     -2.97174    0.18766



Forces in eV/Ang:
  0 Cu   -0.00126    0.00627    0.04336
  1 Cu    0.00420   -0.00365    0.04883
  2 Cu   -0.00453   -0.00266    0.04378
  3 Cu    0.00084   -0.00281    0.05053
  4 Cu    0.00414   -0.00107   -0.00269
  5 Cu    0.00388    0.02719   -0.01854
  6 Cu    0.00165   -0.00446   -0.01686
  7 Cu    0.00572    0.02337    0.00029
  8 Cu    0.00167    0.00282    0.00166
  9 Cu    0.00179    0.00146    0.00457
 10 Cu   -0.00164    0.00030    0.00112
 11 Cu   -0.00424    0.00123    0.00243
 12 Cu    0.00031    0.00068    0.00014
 13 Cu    0.00374   -0.00422    0.00364
 14 Cu   -0.00195    0.00179    0.01545
 15 Cu   -0.00646   -0.00462    0.00180
 16 Cu   -0.00275    0.00404    0.04731
 17 Cu    0.00270    0.00630    0.03911
 18 Cu   -0.00024    0.00309    0.04627
 19 Cu    0.00570   -0.00149    0.04269
 20 Cu   -0.00186    0.00181   -0.01400
 21 Cu   -0.00557    0.02337   -0.01613
 22 Cu   -0.00635    0.01819   -0.01348
 23 Cu   -0.00093   -0.00215    0.00836
 24 Cu    0.00020   -0.00017   -0.00021
 25 Cu   -0.00168   -0.00070    0.00253
 26 Cu   -0.00035   -0.00045   -0.00065
 27 Cu   -0.00145    0.00187   -0.00285
 28 Cu   -0.00067    0.00174   -0.00265
 29 Cu   -0.00239   -0.00008   -0.00011
 30 Cu    0.00723    0.00113    0.04610
 31 Cu   -0.00334   -0.00693    0.03213
 32 Cu   -0.00972    0.03425    0.05770
 33 Cu   -0.00479    0.01051   -0.03396
 34 Cu   -0.00316    0.00220    0.00075
 35 Cu   -0.00137    0.00080    0.00227
 36 Cu   -0.00289    0.00113    0.00011
 37 Cu   -0.00106   -0.00081   -0.00701
 38 Cu    0.00453    0.00817    0.04245
 39 Cu   -0.00706   -0.00036    0.04361
 40 Cu   -0.00491    0.01451   -0.02618
 41 Cu    0.00703   -0.01478   -0.00244
 42 Cu    0.01455    0.02101   -0.03233
 43 Cu    0.00014   -0.00078    0.00169
 44 Cu   -0.00271   -0.00063   -0.00005
 45 Cu   -0.00152   -0.00142   -0.00385
 46 Cu   -0.00130   -0.00130    0.00098
 47 Cu   -0.00175    0.00127   -0.00174
 48 H    -0.01150    0.00118    0.00011
 49 H     0.01074   -0.00084   -0.01752
 50 H     0.00898   -0.01173    0.01927
 51 H    -0.00471    0.01253   -0.00956
 52 H     0.01498    0.00859    0.03773
 53 H     0.00042    0.00325    0.00159
 54 H     0.03030   -0.00100    0.00487
 55 H     0.00394   -0.00414    0.01438
 56 H     0.00873    0.00400   -0.01425
 57 H    -0.00174   -0.01111    0.00097
 58 H    -0.00169   -0.00724   -0.00164
 59 H     0.00101    0.00782   -0.00465
 60 H    -0.00691   -0.00356   -0.01489
 61 H     0.00131    0.00115   -0.00061
 62 H     0.00040   -0.00166    0.00021
 63 H    -0.00913   -0.00432   -0.00578
 64 H    -0.00526   -0.00537   -0.00213
 65 O    -0.00472    0.00348   -0.01131
 66 O    -0.00220   -0.00257   -0.01785
 67 O    -0.00419    0.00015    0.00175
 68 O     0.00672   -0.00335    0.00466
 69 O    -0.00229   -0.01294    0.00179
 70 O     0.00000    0.00056   -0.01076
 71 O     0.03010   -0.01227    0.00163
 72 O    -0.01858   -0.00819    0.00759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174310    1.505006   14.205981    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450282    3.720712   14.193528    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736816    1.502979   14.208665    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021586    3.719079   14.199777    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313890    4.479993   16.296097    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992327    2.286523   16.402252    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736272    4.451797   16.347382    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454282    2.263746   16.343393    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734603    5.933839   14.212497    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020487    8.175151   14.193408    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302928    5.945737   14.200706    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586355    8.178438   14.193491    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592325    6.710894   16.291525    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296799    8.943625   16.300105    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020820    6.708734   16.284359    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287341    1.505327   14.218847    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586316    3.718995   14.191817    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153769    4.480998   16.270540    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586417    2.250361   16.290095    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166257    5.949530   14.191047    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449979    8.175597   14.187558    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733046    8.926371   16.278620    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446085    6.703155   16.282957    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165067    8.933995   16.278429    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285002    1.247538   20.081567    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164457    2.107400   19.058007    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824323    2.149626   20.829460    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904450    4.094923   19.566191    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926018    3.539160   17.832395    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718680    3.568264   20.063669    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893341    4.737147   19.040297    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488060    1.312790   20.750210    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252306    3.244538   19.971800    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423858    5.867307   20.832606    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691612    6.568359   20.952836    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814367    8.684181   20.056233    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013096    8.765248   19.032695    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606326    7.867491   20.426750    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976437    8.495213   18.983603    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664622    5.582615   20.258824    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531189    7.139214   20.536060    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473908    2.127155   19.999237    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886095    3.993465   19.326590    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100334    8.691518   19.947189    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843648    2.213552   21.015984    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019713    6.729723   21.064142    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831959    8.703905   20.003524    ( 0.0000,  0.0000,  0.0000)
  71 O      1.213967    4.447949   19.933604    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020570    6.315725   20.825275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:42  -7.07   +inf  -265.996109    2             
iter:   2  03:58:46  -7.05  -4.51  -265.996132    2             
iter:   3  03:59:49  -7.91  -4.56  -265.996103    2             

Converged after 3 iterations.

Dipole moment: (34.878526, 25.144553, -0.660246) |e|*Ang

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

Kinetic:       -617.544853
Potential:     +463.166225
External:        +0.000000
XC:            -122.284900
Entropy (-ST):   -0.549900
Local:          +10.942376
--------------------------
Free energy:   -266.271053
Extrapolated:  -265.996103

Fermi level: -2.86175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13502    0.23473
  0   295     -3.04691    0.21608
  0   296     -3.01603    0.20597
  0   297     -2.89236    0.14398

  1   294     -3.21991    0.24323
  1   295     -3.13641    0.23493
  1   296     -3.09435    0.22775
  1   297     -2.97194    0.18766



Forces in eV/Ang:
  0 Cu   -0.00102    0.00611    0.04235
  1 Cu    0.00422   -0.00429    0.04787
  2 Cu   -0.00456   -0.00273    0.04282
  3 Cu    0.00099   -0.00341    0.04966
  4 Cu    0.00421   -0.00139   -0.00303
  5 Cu    0.00401    0.02696   -0.01913
  6 Cu    0.00160   -0.00468   -0.01707
  7 Cu    0.00562    0.02315   -0.00040
  8 Cu    0.00128    0.00254    0.00223
  9 Cu    0.00142    0.00120    0.00444
 10 Cu   -0.00146   -0.00020    0.00141
 11 Cu   -0.00366    0.00096    0.00248
 12 Cu    0.00042    0.00055   -0.00039
 13 Cu    0.00355   -0.00462    0.00337
 14 Cu   -0.00190    0.00157    0.01468
 15 Cu   -0.00640   -0.00517    0.00190
 16 Cu   -0.00298    0.00413    0.04644
 17 Cu    0.00243    0.00696    0.03812
 18 Cu   -0.00003    0.00318    0.04534
 19 Cu    0.00570   -0.00085    0.04166
 20 Cu   -0.00200    0.00202   -0.01469
 21 Cu   -0.00555    0.02364   -0.01650
 22 Cu   -0.00649    0.01837   -0.01362
 23 Cu   -0.00079   -0.00176    0.00813
 24 Cu    0.00023    0.00017    0.00029
 25 Cu   -0.00141   -0.00055    0.00264
 26 Cu   -0.00045   -0.00015    0.00000
 27 Cu   -0.00150    0.00257   -0.00264
 28 Cu   -0.00037    0.00177   -0.00254
 29 Cu   -0.00209    0.00068   -0.00021
 30 Cu    0.00703    0.00098    0.04501
 31 Cu   -0.00351   -0.00756    0.03113
 32 Cu   -0.00982    0.03411    0.05716
 33 Cu   -0.00480    0.01030   -0.03412
 34 Cu   -0.00290    0.00200    0.00146
 35 Cu   -0.00152    0.00051    0.00246
 36 Cu   -0.00303    0.00096   -0.00009
 37 Cu   -0.00096   -0.00157   -0.00707
 38 Cu    0.00455    0.00823    0.04166
 39 Cu   -0.00683    0.00027    0.04267
 40 Cu   -0.00489    0.01479   -0.02681
 41 Cu    0.00715   -0.01449   -0.00307
 42 Cu    0.01465    0.02122   -0.03267
 43 Cu   -0.00024   -0.00057    0.00175
 44 Cu   -0.00255   -0.00028    0.00034
 45 Cu   -0.00150   -0.00133   -0.00359
 46 Cu   -0.00146   -0.00057    0.00106
 47 Cu   -0.00205    0.00141   -0.00140
 48 H    -0.01263    0.00308   -0.00021
 49 H     0.00968   -0.00097   -0.02103
 50 H     0.01020   -0.01206    0.01930
 51 H    -0.00482    0.01236   -0.00935
 52 H     0.01492    0.00823    0.03697
 53 H     0.00030    0.00230    0.00173
 54 H     0.03097   -0.00122    0.00553
 55 H     0.00434   -0.00389    0.01473
 56 H     0.00859    0.00405   -0.01410
 57 H    -0.00103   -0.01270    0.00074
 58 H    -0.00045   -0.00732   -0.00138
 59 H     0.00289    0.00787   -0.00483
 60 H    -0.00640   -0.00338   -0.01802
 61 H     0.00125    0.00093   -0.00048
 62 H     0.00024   -0.00181   -0.00045
 63 H    -0.01042   -0.00658   -0.00750
 64 H    -0.00434   -0.00723   -0.00151
 65 O    -0.00157    0.00184   -0.00582
 66 O    -0.00115   -0.00275   -0.01371
 67 O    -0.00436    0.00010    0.00259
 68 O     0.00603   -0.00603    0.00657
 69 O    -0.00476   -0.01110    0.00238
 70 O    -0.00230    0.00035   -0.00574
 71 O     0.03078   -0.01150   -0.00045
 72 O    -0.01908   -0.00311    0.00938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174328    1.505030   14.206000    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450296    3.720723   14.193560    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736805    1.502980   14.208673    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021557    3.719088   14.199791    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313901    4.480004   16.296087    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992348    2.286504   16.402301    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736259    4.451818   16.347524    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454244    2.263720   16.343426    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734598    5.933819   14.212565    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020489    8.175152   14.193405    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302916    5.945733   14.200725    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586353    8.178436   14.193486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592314    6.710916   16.291500    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296794    8.943643   16.300080    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020806    6.708740   16.284351    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287313    1.505346   14.218861    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586305    3.718999   14.191834    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153743    4.481011   16.270530    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586413    2.250353   16.290035    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166259    5.949525   14.191058    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449960    8.175595   14.187556    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733036    8.926358   16.278583    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446075    6.703150   16.282956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165057    8.934009   16.278412    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284941    1.247528   20.081568    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164530    2.107386   19.057940    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824393    2.149514   20.829648    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904437    4.095043   19.566175    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926134    3.539034   17.832254    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718665    3.568292   20.063688    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893522    4.737147   19.040329    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488106    1.312733   20.750354    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252330    3.244669   19.971695    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423834    5.867254   20.832621    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691585    6.568315   20.952823    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814358    8.684232   20.056205    ( 0.0000,  0.0000,  0.0000)
  60 H      4.013037    8.765222   19.032635    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606326    7.867489   20.426755    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976437    8.495193   18.983617    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664556    5.582582   20.258819    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531141    7.139182   20.536044    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473871    2.127193   19.999120    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886090    3.993546   19.326539    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100300    8.691509   19.947193    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843732    2.213495   21.016106    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019711    6.729630   21.064147    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831975    8.703898   20.003412    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214140    4.447870   19.933635    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020452    6.315615   20.825305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:04:38  -6.52   +inf  -265.996254    2             
iter:   2  04:05:41  -6.80  -4.37  -265.996176    2             
iter:   3  04:06:45  -7.55  -4.44  -265.996156    2             

Converged after 3 iterations.

Dipole moment: (34.879608, 25.144130, -0.660671) |e|*Ang

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

Kinetic:       -617.772464
Potential:     +463.373153
External:        +0.000000
XC:            -122.263819
Entropy (-ST):   -0.549873
Local:          +10.941911
--------------------------
Free energy:   -266.271092
Extrapolated:  -265.996156

Fermi level: -2.86170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13490    0.23472
  0   295     -3.04686    0.21608
  0   296     -3.01599    0.20597
  0   297     -2.89232    0.14399

  1   294     -3.21984    0.24323
  1   295     -3.13633    0.23493
  1   296     -3.09426    0.22774
  1   297     -2.97192    0.18767



Forces in eV/Ang:
  0 Cu   -0.00185    0.00651    0.04489
  1 Cu    0.00428   -0.00235    0.05009
  2 Cu   -0.00461   -0.00272    0.04512
  3 Cu    0.00031   -0.00160    0.05162
  4 Cu    0.00389   -0.00043   -0.00236
  5 Cu    0.00354    0.02755   -0.01798
  6 Cu    0.00187   -0.00371   -0.01667
  7 Cu    0.00577    0.02383    0.00117
  8 Cu    0.00159    0.00289    0.00036
  9 Cu    0.00182    0.00169    0.00419
 10 Cu   -0.00146    0.00084    0.00065
 11 Cu   -0.00416    0.00140    0.00250
 12 Cu   -0.00066    0.00040    0.00078
 13 Cu    0.00294   -0.00261    0.00372
 14 Cu   -0.00148    0.00158    0.01500
 15 Cu   -0.00536   -0.00323    0.00173
 16 Cu   -0.00196    0.00399    0.04850
 17 Cu    0.00335    0.00498    0.04055
 18 Cu   -0.00081    0.00292    0.04748
 19 Cu    0.00594   -0.00276    0.04409
 20 Cu   -0.00125    0.00113   -0.01327
 21 Cu   -0.00547    0.02293   -0.01555
 22 Cu   -0.00600    0.01796   -0.01372
 23 Cu   -0.00090   -0.00218    0.00754
 24 Cu    0.00001   -0.00064   -0.00069
 25 Cu   -0.00181   -0.00090    0.00163
 26 Cu   -0.00042   -0.00057   -0.00176
 27 Cu   -0.00155    0.00065   -0.00318
 28 Cu   -0.00139    0.00162   -0.00301
 29 Cu   -0.00274   -0.00112    0.00016
 30 Cu    0.00791    0.00127    0.04765
 31 Cu   -0.00287   -0.00561    0.03344
 32 Cu   -0.00943    0.03452    0.05825
 33 Cu   -0.00479    0.01128   -0.03400
 34 Cu   -0.00316    0.00236   -0.00028
 35 Cu   -0.00133    0.00117    0.00130
 36 Cu   -0.00236    0.00094    0.00062
 37 Cu   -0.00140    0.00034   -0.00686
 38 Cu    0.00433    0.00815    0.04344
 39 Cu   -0.00793   -0.00164    0.04491
 40 Cu   -0.00513    0.01374   -0.02580
 41 Cu    0.00664   -0.01548   -0.00132
 42 Cu    0.01409    0.02064   -0.03198
 43 Cu    0.00033   -0.00106    0.00067
 44 Cu   -0.00231   -0.00117   -0.00080
 45 Cu   -0.00122   -0.00123   -0.00429
 46 Cu   -0.00071   -0.00220    0.00102
 47 Cu   -0.00128    0.00109   -0.00225
 48 H    -0.01281    0.00366   -0.00040
 49 H     0.00825   -0.00090   -0.02520
 50 H     0.01000   -0.01199    0.01936
 51 H    -0.00373    0.01197   -0.00950
 52 H     0.01502    0.00791    0.03690
 53 H     0.00106    0.00272    0.00162
 54 H     0.03190   -0.00161    0.00680
 55 H     0.00498   -0.00251    0.01518
 56 H     0.00819    0.00461   -0.01436
 57 H    -0.00004   -0.01488    0.00021
 58 H     0.00005   -0.00774   -0.00127
 59 H     0.00334    0.00781   -0.00491
 60 H    -0.00586   -0.00315   -0.02155
 61 H     0.00147    0.00095   -0.00061
 62 H     0.00019   -0.00199   -0.00058
 63 H    -0.01161   -0.00876   -0.00917
 64 H    -0.00357   -0.00912   -0.00102
 65 O     0.00130   -0.00100   -0.00207
 66 O     0.00126   -0.00364   -0.01704
 67 O    -0.00397    0.00042    0.00373
 68 O     0.00498   -0.00730    0.00748
 69 O    -0.00768   -0.01001    0.00267
 70 O    -0.00597   -0.00032   -0.00248
 71 O     0.03043   -0.01011   -0.00127
 72 O    -0.01908    0.00206    0.01041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174350    1.505059   14.206021    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450313    3.720738   14.193600    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736792    1.502983   14.208681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021520    3.719101   14.199809    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313914    4.480017   16.296076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992372    2.286483   16.402362    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736245    4.451843   16.347700    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454198    2.263691   16.343467    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734591    5.933794   14.212649    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020492    8.175153   14.193401    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302900    5.945727   14.200747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586351    8.178432   14.193477    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592301    6.710939   16.291468    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296786    8.943665   16.300047    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020787    6.708745   16.284343    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287278    1.505371   14.218876    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586292    3.719005   14.191852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153710    4.481026   16.270518    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586407    2.250346   16.289960    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166261    5.949518   14.191071    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449936    8.175591   14.187552    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733024    8.926342   16.278537    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446064    6.703142   16.282955    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165044    8.934027   16.278390    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284859    1.247525   20.081568    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164614    2.107369   19.057830    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824484    2.149375   20.829882    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904423    4.095192   19.566154    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926279    3.538878   17.832082    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718647    3.568326   20.063711    ( 0.0000,  0.0000,  0.0000)
  54 H      0.893753    4.737145   19.040374    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488166    1.312668   20.750534    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252360    3.244833   19.971564    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423809    5.867176   20.832638    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691558    6.568258   20.952809    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814355    8.684294   20.056168    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012968    8.765190   19.032537    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606327    7.867485   20.426760    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976437    8.495167   18.983630    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664465    5.582527   20.258802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531087    7.139130   20.536027    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473841    2.127227   19.999001    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886091    3.993642   19.326475    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100258    8.691499   19.947204    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843831    2.213414   21.016263    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019723    6.729523   21.064155    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831980    8.703888   20.003297    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214356    4.447776   19.933667    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020304    6.315506   20.825350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:45  -5.64   +inf  -265.996514    2             
iter:   2  04:12:48  -6.23  -4.06  -265.996363    2             
iter:   3  04:13:51  -6.78  -4.18  -265.996208    2             
iter:   4  04:14:54  -6.61  -4.57  -265.996187    2             
iter:   5  04:15:57  -7.33  -5.03  -265.996186    2             
iter:   6  04:17:01  -8.30  -5.21  -265.996187    2             

Converged after 6 iterations.

Dipole moment: (34.880913, 25.143468, -0.660579) |e|*Ang

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

Kinetic:       -617.659862
Potential:     +463.272494
External:        +0.000000
XC:            -122.275206
Entropy (-ST):   -0.549888
Local:          +10.941331
--------------------------
Free energy:   -266.271131
Extrapolated:  -265.996187

Fermi level: -2.86199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13525    0.23473
  0   295     -3.04712    0.21607
  0   296     -3.01626    0.20596
  0   297     -2.89257    0.14397

  1   294     -3.22017    0.24323
  1   295     -3.13664    0.23493
  1   296     -3.09455    0.22775
  1   297     -2.97219    0.18766



Forces in eV/Ang:
  0 Cu   -0.00143    0.00630    0.04325
  1 Cu    0.00423   -0.00376    0.04858
  2 Cu   -0.00456   -0.00278    0.04358
  3 Cu    0.00070   -0.00297    0.05025
  4 Cu    0.00405   -0.00122   -0.00282
  5 Cu    0.00377    0.02700   -0.01879
  6 Cu    0.00174   -0.00451   -0.01693
  7 Cu    0.00571    0.02323    0.00017
  8 Cu    0.00126    0.00225    0.00084
  9 Cu    0.00162    0.00122    0.00430
 10 Cu   -0.00133    0.00014    0.00107
 11 Cu   -0.00384    0.00091    0.00265
 12 Cu   -0.00029    0.00044    0.00050
 13 Cu    0.00281   -0.00362    0.00354
 14 Cu   -0.00163    0.00118    0.01410
 15 Cu   -0.00553   -0.00428    0.00188
 16 Cu   -0.00246    0.00408    0.04707
 17 Cu    0.00289    0.00639    0.03898
 18 Cu   -0.00039    0.00306    0.04603
 19 Cu    0.00584   -0.00135    0.04249
 20 Cu   -0.00166    0.00186   -0.01418
 21 Cu   -0.00553    0.02363   -0.01603
 22 Cu   -0.00627    0.01842   -0.01370
 23 Cu   -0.00081   -0.00155    0.00733
 24 Cu    0.00004   -0.00013   -0.00046
 25 Cu   -0.00168   -0.00037    0.00174
 26 Cu   -0.00051   -0.00000   -0.00113
 27 Cu   -0.00155    0.00206   -0.00241
 28 Cu   -0.00091    0.00148   -0.00241
 29 Cu   -0.00223    0.00030    0.00031
 30 Cu    0.00743    0.00109    0.04592
 31 Cu   -0.00323   -0.00700    0.03190
 32 Cu   -0.00964    0.03412    0.05766
 33 Cu   -0.00483    0.01051   -0.03407
 34 Cu   -0.00301    0.00177    0.00026
 35 Cu   -0.00149    0.00071    0.00138
 36 Cu   -0.00259    0.00090    0.00077
 37 Cu   -0.00121   -0.00089   -0.00649
 38 Cu    0.00441    0.00823    0.04215
 39 Cu   -0.00739   -0.00022    0.04342
 40 Cu   -0.00501    0.01456   -0.02653
 41 Cu    0.00691   -0.01478   -0.00219
 42 Cu    0.01442    0.02123   -0.03230
 43 Cu    0.00005   -0.00045    0.00081
 44 Cu   -0.00229   -0.00064   -0.00050
 45 Cu   -0.00134   -0.00124   -0.00372
 46 Cu   -0.00126   -0.00086    0.00142
 47 Cu   -0.00171    0.00101   -0.00137
 48 H    -0.01306    0.00498   -0.00046
 49 H     0.00738   -0.00098   -0.02624
 50 H     0.01044   -0.01169    0.01812
 51 H    -0.00306    0.01077   -0.00931
 52 H     0.01481    0.00757    0.03610
 53 H     0.00136    0.00200    0.00154
 54 H     0.03133   -0.00149    0.00689
 55 H     0.00493   -0.00242    0.01437
 56 H     0.00801    0.00356   -0.01323
 57 H     0.00038   -0.01563   -0.00011
 58 H     0.00062   -0.00771   -0.00106
 59 H     0.00448    0.00755   -0.00471
 60 H    -0.00545   -0.00288   -0.02230
 61 H     0.00131    0.00060   -0.00045
 62 H     0.00003   -0.00198   -0.00093
 63 H    -0.01183   -0.00940   -0.00991
 64 H    -0.00300   -0.00961   -0.00071
 65 O     0.00336   -0.00176    0.00353
 66 O    -0.00114   -0.00288   -0.01619
 67 O    -0.00358    0.00090    0.00388
 68 O     0.00284   -0.00528    0.00249
 69 O    -0.00964   -0.00660    0.00244
 70 O    -0.00701   -0.00045    0.00220
 71 O     0.02784   -0.00937   -0.00141
 72 O    -0.01742    0.00634    0.01082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174377    1.505095   14.206044    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450334    3.720755   14.193648    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736775    1.502987   14.208690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021474    3.719117   14.199832    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313927    4.480033   16.296064    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992400    2.286458   16.402437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736228    4.451874   16.347915    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454144    2.263656   16.343518    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734582    5.933764   14.212750    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020494    8.175153   14.193394    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302880    5.945720   14.200772    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586347    8.178429   14.193465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592284    6.710969   16.291430    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296776    8.943692   16.300007    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020764    6.708752   16.284334    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287235    1.505400   14.218893    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586275    3.719012   14.191873    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153671    4.481044   16.270506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586399    2.250337   16.289870    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166263    5.949511   14.191084    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449907    8.175587   14.187545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733009    8.926323   16.278479    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446049    6.703133   16.282955    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165029    8.934048   16.278363    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284752    1.247532   20.081566    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164708    2.107347   19.057668    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824601    2.149203   20.830169    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904410    4.095373   19.566129    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926458    3.538685   17.831870    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718627    3.568365   20.063740    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894044    4.737140   19.040437    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488243    1.312593   20.750758    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252396    3.245035   19.971404    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423786    5.867066   20.832655    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691531    6.568187   20.952792    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814361    8.684372   20.056122    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012887    8.765153   19.032391    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606328    7.867480   20.426767    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976435    8.495134   18.983642    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664344    5.582442   20.258767    ( 0.0000,  0.0000,  0.0000)
  64 H      4.531027    7.139052   20.536010    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473824    2.127258   19.998889    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886096    3.993760   19.326400    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100208    8.691490   19.947224    ( 0.0000,  0.0000,  0.0000)
  68 O      4.843943    2.213310   21.016451    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019757    6.729404   21.064167    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831968    8.703871   20.003187    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214620    4.447667   19.933698    ( 0.0000,  0.0000,  0.0000)
  72 O      5.020122    6.315408   20.825416    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:18:41  -6.32   +inf  -265.996337    2             
iter:   2  04:19:45  -6.75  -4.35  -265.996268    2             
iter:   3  04:20:48  -7.61  -4.44  -265.996246    2             

Converged after 3 iterations.

Dipole moment: (34.883548, 25.142995, -0.660666) |e|*Ang

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

Kinetic:       -617.490808
Potential:     +463.120105
External:        +0.000000
XC:            -122.291086
Entropy (-ST):   -0.549899
Local:          +10.940492
--------------------------
Free energy:   -266.271196
Extrapolated:  -265.996246

Fermi level: -2.86209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13535    0.23473
  0   295     -3.04720    0.21606
  0   296     -3.01638    0.20597
  0   297     -2.89265    0.14395

  1   294     -3.22035    0.24324
  1   295     -3.13673    0.23493
  1   296     -3.09468    0.22775
  1   297     -2.97236    0.18769



Forces in eV/Ang:
  0 Cu   -0.00051    0.00589    0.04184
  1 Cu    0.00427   -0.00413    0.04765
  2 Cu   -0.00462   -0.00249    0.04265
  3 Cu    0.00129   -0.00316    0.04969
  4 Cu    0.00419   -0.00097   -0.00249
  5 Cu    0.00414    0.02744   -0.01872
  6 Cu    0.00148   -0.00430   -0.01645
  7 Cu    0.00567    0.02352   -0.00041
  8 Cu    0.00067    0.00269    0.00226
  9 Cu    0.00043    0.00121    0.00446
 10 Cu   -0.00183    0.00005    0.00136
 11 Cu   -0.00293    0.00118    0.00241
 12 Cu    0.00046    0.00055   -0.00147
 13 Cu    0.00206   -0.00294    0.00251
 14 Cu   -0.00208    0.00132    0.01104
 15 Cu   -0.00554   -0.00408    0.00076
 16 Cu   -0.00368    0.00408    0.04640
 17 Cu    0.00184    0.00692    0.03774
 18 Cu    0.00041    0.00334    0.04509
 19 Cu    0.00541   -0.00110    0.04124
 20 Cu   -0.00238    0.00164   -0.01453
 21 Cu   -0.00588    0.02336   -0.01609
 22 Cu   -0.00678    0.01790   -0.01243
 23 Cu   -0.00106   -0.00206    0.00698
 24 Cu    0.00022   -0.00000    0.00044
 25 Cu   -0.00027   -0.00095    0.00285
 26 Cu   -0.00014   -0.00033    0.00091
 27 Cu   -0.00101    0.00207   -0.00313
 28 Cu    0.00052    0.00109   -0.00303
 29 Cu   -0.00137    0.00025   -0.00094
 30 Cu    0.00658    0.00100    0.04454
 31 Cu   -0.00386   -0.00748    0.03098
 32 Cu   -0.00998    0.03481    0.05763
 33 Cu   -0.00476    0.01071   -0.03304
 34 Cu   -0.00184    0.00220    0.00116
 35 Cu   -0.00105    0.00093    0.00241
 36 Cu   -0.00280    0.00101   -0.00155
 37 Cu   -0.00033   -0.00099   -0.00702
 38 Cu    0.00482    0.00811    0.04181
 39 Cu   -0.00592    0.00004    0.04247
 40 Cu   -0.00479    0.01446   -0.02624
 41 Cu    0.00738   -0.01515   -0.00301
 42 Cu    0.01528    0.02072   -0.03179
 43 Cu   -0.00102   -0.00102    0.00246
 44 Cu   -0.00267   -0.00030    0.00100
 45 Cu   -0.00212   -0.00127   -0.00350
 46 Cu   -0.00242   -0.00062    0.00028
 47 Cu   -0.00227    0.00077   -0.00206
 48 H    -0.01316    0.00488   -0.00053
 49 H     0.00819   -0.00123   -0.02652
 50 H     0.01099   -0.01282    0.01983
 51 H    -0.00325    0.01118   -0.00891
 52 H     0.01483    0.00706    0.03378
 53 H     0.00205    0.00154    0.00169
 54 H     0.03302   -0.00136    0.00652
 55 H     0.00543   -0.00333    0.01578
 56 H     0.00791    0.00410   -0.01312
 57 H     0.00007   -0.01578    0.00038
 58 H     0.00077   -0.00817   -0.00074
 59 H     0.00444    0.00766   -0.00485
 60 H    -0.00621   -0.00317   -0.02206
 61 H     0.00143    0.00082   -0.00054
 62 H    -0.00003   -0.00209   -0.00063
 63 H    -0.01254   -0.00893   -0.00947
 64 H    -0.00389   -0.00946   -0.00073
 65 O     0.00719   -0.00446    0.00639
 66 O     0.00517   -0.00140   -0.00209
 67 O    -0.00456   -0.00070    0.00453
 68 O     0.00516   -0.01367    0.01412
 69 O    -0.01228   -0.00830    0.00387
 70 O    -0.01084   -0.00062    0.00421
 71 O     0.03306   -0.00823   -0.00513
 72 O    -0.02153    0.00909    0.01277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174407    1.505138   14.206075    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450357    3.720776   14.193709    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736754    1.502990   14.208703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021421    3.719135   14.199861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313945    4.480052   16.296045    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992432    2.286430   16.402526    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736206    4.451909   16.348167    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454077    2.263613   16.343577    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734570    5.933728   14.212871    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.175154   14.193388    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302859    5.945711   14.200804    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586344    8.178424   14.193454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592265    6.711006   16.291382    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296768    8.943723   16.299958    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020739    6.708761   16.284321    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287186    1.505437   14.218915    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586255    3.719022   14.191900    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153623    4.481067   16.270487    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586391    2.250326   16.289760    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166263    5.949500   14.191104    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449871    8.175582   14.187540    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732988    8.926301   16.278411    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446028    6.703123   16.282954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165008    8.934072   16.278329    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284614    1.247551   20.081561    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164819    2.107320   19.057439    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824750    2.148990   20.830521    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904394    4.095590   19.566094    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926679    3.538459   17.831635    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718608    3.568408   20.063776    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894412    4.737133   19.040519    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488341    1.312504   20.751035    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252443    3.245276   19.971209    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423762    5.866915   20.832675    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691505    6.568096   20.952774    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814378    8.684468   20.056064    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012789    8.765108   19.032189    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606331    7.867473   20.426774    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976431    8.495093   18.983654    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664186    5.582326   20.258712    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530957    7.138945   20.535993    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473830    2.127275   19.998794    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886119    3.993901   19.326341    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100146    8.691477   19.947255    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844076    2.213158   21.016702    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019824    6.729268   21.064188    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831926    8.703850   20.003089    ( 0.0000,  0.0000,  0.0000)
  71 O      1.214959    4.447541   19.933720    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019889    6.315332   20.825511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:24:44  -5.40   +inf  -265.996919    2             
iter:   2  04:25:47  -6.23  -4.11  -265.996551    2             
iter:   3  04:26:50  -6.71  -4.20  -265.996422    2             
iter:   4  04:27:53  -6.14  -4.59  -265.996316    2             
iter:   5  04:28:56  -7.78  -5.08  -265.996311    2             

Converged after 5 iterations.

Dipole moment: (34.890120, 25.142284, -0.661360) |e|*Ang

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

Kinetic:       -617.644760
Potential:     +463.259245
External:        +0.000000
XC:            -122.275772
Entropy (-ST):   -0.549885
Local:          +10.939919
--------------------------
Free energy:   -266.271254
Extrapolated:  -265.996311

Fermi level: -2.86264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13590    0.23473
  0   295     -3.04774    0.21606
  0   296     -3.01690    0.20596
  0   297     -2.89318    0.14394

  1   294     -3.22089    0.24324
  1   295     -3.13729    0.23493
  1   296     -3.09519    0.22774
  1   297     -2.97289    0.18768



Forces in eV/Ang:
  0 Cu   -0.00135    0.00613    0.04312
  1 Cu    0.00430   -0.00396    0.04850
  2 Cu   -0.00460   -0.00278    0.04350
  3 Cu    0.00068   -0.00314    0.05025
  4 Cu    0.00395   -0.00116   -0.00241
  5 Cu    0.00373    0.02697   -0.01872
  6 Cu    0.00171   -0.00451   -0.01661
  7 Cu    0.00573    0.02318    0.00022
  8 Cu    0.00099    0.00187    0.00010
  9 Cu    0.00151    0.00098    0.00388
 10 Cu   -0.00121    0.00020    0.00096
 11 Cu   -0.00363    0.00071    0.00255
 12 Cu   -0.00071    0.00034    0.00044
 13 Cu    0.00154   -0.00287    0.00330
 14 Cu   -0.00147    0.00059    0.01165
 15 Cu   -0.00432   -0.00378    0.00135
 16 Cu   -0.00260    0.00413    0.04707
 17 Cu    0.00276    0.00662    0.03879
 18 Cu   -0.00032    0.00321    0.04601
 19 Cu    0.00577   -0.00120    0.04244
 20 Cu   -0.00183    0.00184   -0.01419
 21 Cu   -0.00581    0.02380   -0.01563
 22 Cu   -0.00634    0.01843   -0.01338
 23 Cu   -0.00079   -0.00137    0.00585
 24 Cu   -0.00015   -0.00009   -0.00077
 25 Cu   -0.00149   -0.00022    0.00111
 26 Cu   -0.00055    0.00024   -0.00126
 27 Cu   -0.00152    0.00213   -0.00190
 28 Cu   -0.00086    0.00099   -0.00219
 29 Cu   -0.00170    0.00064    0.00023
 30 Cu    0.00739    0.00103    0.04575
 31 Cu   -0.00327   -0.00721    0.03184
 32 Cu   -0.00966    0.03429    0.05782
 33 Cu   -0.00479    0.01054   -0.03366
 34 Cu   -0.00277    0.00148   -0.00033
 35 Cu   -0.00142    0.00073    0.00046
 36 Cu   -0.00226    0.00077    0.00050
 37 Cu   -0.00121   -0.00083   -0.00571
 38 Cu    0.00447    0.00826    0.04223
 39 Cu   -0.00718   -0.00006    0.04341
 40 Cu   -0.00491    0.01455   -0.02657
 41 Cu    0.00695   -0.01503   -0.00196
 42 Cu    0.01472    0.02129   -0.03184
 43 Cu   -0.00011   -0.00031    0.00026
 44 Cu   -0.00193   -0.00054   -0.00077
 45 Cu   -0.00126   -0.00094   -0.00333
 46 Cu   -0.00159   -0.00038    0.00118
 47 Cu   -0.00173    0.00049   -0.00129
 48 H    -0.01171    0.00362   -0.00016
 49 H     0.00879   -0.00090   -0.02223
 50 H     0.00969   -0.01221    0.01860
 51 H    -0.00089    0.00944   -0.00890
 52 H     0.01481    0.00642    0.03371
 53 H     0.00324    0.00195    0.00149
 54 H     0.03213   -0.00086    0.00556
 55 H     0.00504   -0.00380    0.01447
 56 H     0.00772    0.00273   -0.01168
 57 H    -0.00060   -0.01461    0.00056
 58 H    -0.00068   -0.00859   -0.00077
 59 H     0.00296    0.00737   -0.00434
 60 H    -0.00659   -0.00309   -0.01786
 61 H     0.00124    0.00051   -0.00043
 62 H    -0.00008   -0.00199    0.00026
 63 H    -0.01107   -0.00633   -0.00752
 64 H    -0.00497   -0.00738   -0.00139
 65 O     0.00471   -0.00228    0.00407
 66 O     0.00233   -0.00254   -0.00996
 67 O    -0.00411   -0.00048    0.00336
 68 O     0.00396   -0.00779    0.00508
 69 O    -0.01074   -0.00753    0.00219
 70 O    -0.00794   -0.00008    0.00144
 71 O     0.02801   -0.00836   -0.00227
 72 O    -0.01816    0.00571    0.01012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174442    1.505189   14.206108    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450385    3.720801   14.193782    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736729    1.502995   14.208718    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021356    3.719157   14.199897    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313962    4.480074   16.296025    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992465    2.286397   16.402635    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736180    4.451950   16.348471    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454001    2.263562   16.343648    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734557    5.933686   14.213015    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020500    8.175156   14.193378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302833    5.945702   14.200840    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586338    8.178421   14.193439    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592241    6.711052   16.291326    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296756    8.943759   16.299899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020708    6.708774   16.284307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287126    1.505479   14.218938    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586230    3.719034   14.191928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153566    4.481093   16.270466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586381    2.250313   16.289627    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166262    5.949489   14.191124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449829    8.175575   14.187531    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732963    8.926274   16.278327    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446001    6.703113   16.282953    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164983    8.934099   16.278288    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284442    1.247581   20.081555    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164951    2.107287   19.057141    ( 0.0000,  0.0000,  0.0000)
  50 H      5.824936    2.148725   20.830953    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904385    4.095851   19.566052    ( 0.0000,  0.0000,  0.0000)
  52 H      3.926953    3.538180   17.831351    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718593    3.568458   20.063819    ( 0.0000,  0.0000,  0.0000)
  54 H      0.894877    4.737124   19.040623    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488464    1.312396   20.751376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252500    3.245567   19.970974    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423735    5.866719   20.832698    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691475    6.567978   20.952753    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814404    8.684586   20.055992    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012669    8.765053   19.031929    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606334    7.867463   20.426784    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976426    8.495042   18.983669    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663985    5.582177   20.258639    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530871    7.138807   20.535973    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473858    2.127284   19.998712    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886158    3.994070   19.326280    ( 0.0000,  0.0000,  0.0000)
  67 O      1.100069    8.691460   19.947298    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844233    2.212963   21.017005    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.019927    6.729111   21.064215    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831856    8.703821   20.002995    ( 0.0000,  0.0000,  0.0000)
  71 O      1.215374    4.447393   19.933738    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019601    6.315271   20.825635    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:31:41  -6.36   +inf  -265.996546    2             
iter:   2  04:32:44  -6.32  -4.12  -265.996452    2             
iter:   3  04:33:47  -7.24  -4.21  -265.996384    1             
iter:   4  04:34:50  -7.65  -4.89  -265.996396    2             

Converged after 4 iterations.

Dipole moment: (34.899279, 25.141719, -0.662294) |e|*Ang

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

Kinetic:       -617.614303
Potential:     +463.230877
External:        +0.000000
XC:            -122.277208
Entropy (-ST):   -0.549876
Local:          +10.939177
--------------------------
Free energy:   -266.271334
Extrapolated:  -265.996396

Fermi level: -2.86307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13626    0.23472
  0   295     -3.04813    0.21605
  0   296     -3.01733    0.20596
  0   297     -2.89355    0.14391

  1   294     -3.22136    0.24324
  1   295     -3.13769    0.23492
  1   296     -3.09559    0.22774
  1   297     -2.97339    0.18772



Forces in eV/Ang:
  0 Cu   -0.00134    0.00592    0.04406
  1 Cu    0.00430   -0.00425    0.04936
  2 Cu   -0.00461   -0.00295    0.04440
  3 Cu    0.00065   -0.00340    0.05112
  4 Cu    0.00393   -0.00152   -0.00179
  5 Cu    0.00384    0.02669   -0.01813
  6 Cu    0.00153   -0.00479   -0.01604
  7 Cu    0.00562    0.02290    0.00082
  8 Cu    0.00073    0.00107    0.00020
  9 Cu    0.00116    0.00056    0.00375
 10 Cu   -0.00113   -0.00058    0.00102
 11 Cu   -0.00313    0.00037    0.00273
 12 Cu   -0.00137   -0.00001    0.00057
 13 Cu    0.00076   -0.00260    0.00351
 14 Cu   -0.00110    0.00038    0.01063
 15 Cu   -0.00346   -0.00394    0.00153
 16 Cu   -0.00262    0.00429    0.04784
 17 Cu    0.00279    0.00694    0.03956
 18 Cu   -0.00034    0.00342    0.04673
 19 Cu    0.00570   -0.00088    0.04319
 20 Cu   -0.00187    0.00218   -0.01380
 21 Cu   -0.00595    0.02406   -0.01512
 22 Cu   -0.00637    0.01874   -0.01291
 23 Cu   -0.00073   -0.00052    0.00540
 24 Cu   -0.00032    0.00025   -0.00038
 25 Cu   -0.00130    0.00034    0.00105
 26 Cu   -0.00062    0.00067   -0.00089
 27 Cu   -0.00158    0.00249   -0.00225
 28 Cu   -0.00105    0.00104   -0.00215
 29 Cu   -0.00178    0.00107    0.00045
 30 Cu    0.00741    0.00086    0.04667
 31 Cu   -0.00324   -0.00757    0.03264
 32 Cu   -0.00968    0.03396    0.05838
 33 Cu   -0.00463    0.01026   -0.03307
 34 Cu   -0.00251    0.00073   -0.00017
 35 Cu   -0.00139    0.00047    0.00045
 36 Cu   -0.00192    0.00049    0.00040
 37 Cu   -0.00127   -0.00129   -0.00500
 38 Cu    0.00453    0.00840    0.04297
 39 Cu   -0.00714    0.00025    0.04419
 40 Cu   -0.00491    0.01485   -0.02620
 41 Cu    0.00694   -0.01477   -0.00147
 42 Cu    0.01487    0.02153   -0.03133
 43 Cu   -0.00031    0.00026    0.00029
 44 Cu   -0.00158   -0.00015   -0.00037
 45 Cu   -0.00121   -0.00075   -0.00286
 46 Cu   -0.00126    0.00021    0.00128
 47 Cu   -0.00156    0.00061   -0.00126
 48 H    -0.00975    0.00109    0.00036
 49 H     0.01115   -0.00087   -0.01559
 50 H     0.00881   -0.01282    0.01935
 51 H     0.00039    0.00868   -0.00849
 52 H     0.01490    0.00560    0.03184
 53 H     0.00487    0.00216    0.00138
 54 H     0.03243   -0.00007    0.00351
 55 H     0.00475   -0.00599    0.01457
 56 H     0.00757    0.00196   -0.01029
 57 H    -0.00216   -0.01208    0.00157
 58 H    -0.00265   -0.00915   -0.00059
 59 H     0.00036    0.00716   -0.00391
 60 H    -0.00806   -0.00351   -0.01162
 61 H     0.00121    0.00072   -0.00047
 62 H    -0.00005   -0.00187    0.00162
 63 H    -0.00974   -0.00208   -0.00424
 64 H    -0.00760   -0.00387   -0.00244
 65 O     0.00408   -0.00164    0.00043
 66 O     0.00523   -0.00076   -0.00479
 67 O    -0.00470   -0.00179    0.00259
 68 O     0.00658   -0.01074    0.01098
 69 O    -0.00963   -0.01039    0.00259
 70 O    -0.00705    0.00024   -0.00265
 71 O     0.03038   -0.00852   -0.00267
 72 O    -0.02043    0.00101    0.00914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174484    1.505245   14.206143    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450418    3.720828   14.193871    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736700    1.502997   14.208737    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021278    3.719181   14.199943    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313978    4.480099   16.296004    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992498    2.286360   16.402769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736150    4.451996   16.348830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453914    2.263499   16.343733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734540    5.933639   14.213183    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020502    8.175159   14.193366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302802    5.945694   14.200880    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586331    8.178421   14.193418    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592211    6.711111   16.291260    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296739    8.943801   16.299828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020672    6.708793   16.284293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.287054    1.505526   14.218962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586199    3.719047   14.191956    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153499    4.481124   16.270442    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586367    2.250295   16.289471    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166261    5.949480   14.191145    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449780    8.175569   14.187520    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732934    8.926243   16.278228    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445968    6.703105   16.282955    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164952    8.934130   16.278241    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284235    1.247614   20.081549    ( 0.0000,  0.0000,  0.0000)
  49 H      7.165122    2.107248   19.056786    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825164    2.148397   20.831484    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904387    4.096159   19.565997    ( 0.0000,  0.0000,  0.0000)
  52 H      3.927291    3.537846   17.831026    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718590    3.568518   20.063872    ( 0.0000,  0.0000,  0.0000)
  54 H      0.895462    4.737116   19.040744    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488617    1.312256   20.751795    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252572    3.245910   19.970698    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423699    5.866475   20.832728    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691432    6.567826   20.952730    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814431    8.684732   20.055905    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012516    8.764985   19.031624    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606338    7.867451   20.426795    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976419    8.494978   18.983691    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663738    5.582008   20.258554    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530754    7.138647   20.535944    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473910    2.127285   19.998632    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886225    3.994276   19.326233    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099972    8.691432   19.947351    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844428    2.212707   21.017390    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020069    6.728917   21.064249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831755    8.703788   20.002890    ( 0.0000,  0.0000,  0.0000)
  71 O      1.215895    4.447217   19.933750    ( 0.0000,  0.0000,  0.0000)
  72 O      5.019237    6.315210   20.825790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:37:35  -6.05   +inf  -265.996563    3             
iter:   2  04:38:38  -6.55  -4.21  -265.996535    2             
iter:   3  04:39:42  -7.22  -4.33  -265.996471    2             
iter:   4  04:40:45  -7.43  -4.72  -265.996477    2             

Converged after 4 iterations.

Dipole moment: (34.911894, 25.141148, -0.663020) |e|*Ang

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

Kinetic:       -617.612319
Potential:     +463.228620
External:        +0.000000
XC:            -122.276428
Entropy (-ST):   -0.549883
Local:          +10.938592
--------------------------
Free energy:   -266.271418
Extrapolated:  -265.996477

Fermi level: -2.86383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13708    0.23473
  0   295     -3.04886    0.21604
  0   296     -3.01806    0.20595
  0   297     -2.89430    0.14389

  1   294     -3.22220    0.24324
  1   295     -3.13846    0.23493
  1   296     -3.09633    0.22773
  1   297     -2.97416    0.18772



Forces in eV/Ang:
  0 Cu   -0.00121    0.00630    0.04337
  1 Cu    0.00419   -0.00380    0.04874
  2 Cu   -0.00448   -0.00267    0.04384
  3 Cu    0.00096   -0.00299    0.05049
  4 Cu    0.00400   -0.00123   -0.00225
  5 Cu    0.00382    0.02714   -0.01857
  6 Cu    0.00153   -0.00430   -0.01630
  7 Cu    0.00567    0.02334    0.00021
  8 Cu    0.00019    0.00144   -0.00028
  9 Cu    0.00029    0.00081    0.00350
 10 Cu   -0.00121    0.00006    0.00042
 11 Cu   -0.00233    0.00065    0.00244
 12 Cu   -0.00110    0.00009    0.00061
 13 Cu    0.00017   -0.00087    0.00333
 14 Cu   -0.00125    0.00027    0.00882
 15 Cu   -0.00324   -0.00247    0.00107
 16 Cu   -0.00278    0.00402    0.04738
 17 Cu    0.00261    0.00642    0.03922
 18 Cu   -0.00013    0.00297    0.04623
 19 Cu    0.00577   -0.00135    0.04267
 20 Cu   -0.00180    0.00170   -0.01398
 21 Cu   -0.00574    0.02365   -0.01526
 22 Cu   -0.00649    0.01837   -0.01286
 23 Cu   -0.00087   -0.00073    0.00458
 24 Cu   -0.00015   -0.00035   -0.00076
 25 Cu   -0.00071   -0.00018    0.00071
 26 Cu   -0.00047    0.00042   -0.00103
 27 Cu   -0.00116    0.00136   -0.00223
 28 Cu   -0.00053    0.00048   -0.00238
 29 Cu   -0.00135    0.00020    0.00046
 30 Cu    0.00714    0.00114    0.04611
 31 Cu   -0.00344   -0.00702    0.03220
 32 Cu   -0.00975    0.03450    0.05838
 33 Cu   -0.00474    0.01077   -0.03302
 34 Cu   -0.00175    0.00117   -0.00087
 35 Cu   -0.00111    0.00093    0.00008
 36 Cu   -0.00197    0.00061    0.00028
 37 Cu   -0.00083   -0.00012   -0.00498
 38 Cu    0.00447    0.00818    0.04251
 39 Cu   -0.00704   -0.00019    0.04364
 40 Cu   -0.00509    0.01438   -0.02629
 41 Cu    0.00701   -0.01521   -0.00149
 42 Cu    0.01478    0.02111   -0.03121
 43 Cu   -0.00067   -0.00026    0.00030
 44 Cu   -0.00178   -0.00066   -0.00053
 45 Cu   -0.00148   -0.00096   -0.00294
 46 Cu   -0.00189   -0.00057    0.00127
 47 Cu   -0.00168    0.00011   -0.00151
 48 H    -0.00728   -0.00238    0.00117
 49 H     0.01440   -0.00067   -0.00701
 50 H     0.00763   -0.01370    0.02071
 51 H     0.00216    0.00792   -0.00797
 52 H     0.01505    0.00467    0.02973
 53 H     0.00694    0.00266    0.00129
 54 H     0.03319    0.00093    0.00072
 55 H     0.00449   -0.00866    0.01495
 56 H     0.00758    0.00106   -0.00859
 57 H    -0.00436   -0.00889    0.00295
 58 H    -0.00546   -0.01004   -0.00042
 59 H    -0.00310    0.00705   -0.00334
 60 H    -0.00996   -0.00408   -0.00388
 61 H     0.00104    0.00082   -0.00045
 62 H    -0.00010   -0.00194    0.00312
 63 H    -0.00818    0.00301   -0.00012
 64 H    -0.01085    0.00023   -0.00368
 65 O     0.00293   -0.00017   -0.00478
 66 O     0.00889   -0.00001    0.00198
 67 O    -0.00567   -0.00399    0.00186
 68 O     0.00981   -0.01410    0.01702
 69 O    -0.00789   -0.01460    0.00260
 70 O    -0.00556    0.00097   -0.00807
 71 O     0.03313   -0.00887   -0.00314
 72 O    -0.02258   -0.00546    0.00763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174528    1.505310   14.206179    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450454    3.720860   14.193977    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736664    1.503000   14.208757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021189    3.719209   14.200001    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313991    4.480127   16.295983    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992528    2.286325   16.402930    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736115    4.452046   16.349248    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453815    2.263428   16.343833    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734519    5.933587   14.213379    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020503    8.175161   14.193348    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302767    5.945686   14.200923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586322    8.178424   14.193392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592175    6.711179   16.291180    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296719    8.943847   16.299743    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020630    6.708815   16.284280    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286970    1.505580   14.218984    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586163    3.719065   14.191985    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153419    4.481160   16.270416    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586350    2.250276   16.289287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166256    5.949469   14.191166    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449723    8.175560   14.187504    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732898    8.926206   16.278110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445925    6.703096   16.282960    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164914    8.934164   16.278183    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283996    1.247634   20.081547    ( 0.0000,  0.0000,  0.0000)
  49 H      7.165358    2.107202   19.056402    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825435    2.147987   20.832140    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904410    4.096519   19.565926    ( 0.0000,  0.0000,  0.0000)
  52 H      3.927710    3.537455   17.830677    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718615    3.568592   20.063933    ( 0.0000,  0.0000,  0.0000)
  54 H      0.896202    4.737115   19.040872    ( 0.0000,  0.0000,  0.0000)
  55 H      4.488802    1.312064   20.752306    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252666    3.246303   19.970380    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423640    5.866190   20.832776    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691360    6.567625   20.952705    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814441    8.684911   20.055802    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012311    8.764897   19.031301    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606344    7.867438   20.426807    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976410    8.494901   18.983732    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663443    5.581841   20.258477    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530583    7.138482   20.535900    ( 0.0000,  0.0000,  0.0000)
  65 O      7.473983    2.127285   19.998526    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886346    3.994523   19.326230    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099846    8.691382   19.947414    ( 0.0000,  0.0000,  0.0000)
  68 O      4.844684    2.212361   21.017901    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020252    6.728654   21.064295    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831624    8.703753   20.002743    ( 0.0000,  0.0000,  0.0000)
  71 O      1.216564    4.447002   19.933752    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018766    6.315116   20.825978    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:44:43  -6.15   +inf  -265.996684    3             
iter:   2  04:45:46  -6.51  -4.18  -265.996610    2             
iter:   3  04:46:49  -7.30  -4.29  -265.996578    2             
iter:   4  04:47:52  -7.65  -4.74  -265.996577    2             

Converged after 4 iterations.

Dipole moment: (34.927807, 25.140870, -0.664403) |e|*Ang

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

Kinetic:       -617.592265
Potential:     +463.209425
External:        +0.000000
XC:            -122.278315
Entropy (-ST):   -0.549866
Local:          +10.939512
--------------------------
Free energy:   -266.271510
Extrapolated:  -265.996577

Fermi level: -2.86487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13809    0.23473
  0   295     -3.04985    0.21603
  0   296     -3.01908    0.20594
  0   297     -2.89529    0.14387

  1   294     -3.22330    0.24325
  1   295     -3.13949    0.23492
  1   296     -3.09734    0.22773
  1   297     -2.97524    0.18774



Forces in eV/Ang:
  0 Cu   -0.00122    0.00620    0.04362
  1 Cu    0.00432   -0.00369    0.04905
  2 Cu   -0.00459   -0.00271    0.04412
  3 Cu    0.00079   -0.00283    0.05088
  4 Cu    0.00391   -0.00101   -0.00185
  5 Cu    0.00373    0.02719   -0.01837
  6 Cu    0.00151   -0.00411   -0.01601
  7 Cu    0.00569    0.02345    0.00037
  8 Cu   -0.00005    0.00133   -0.00083
  9 Cu    0.00029    0.00070    0.00316
 10 Cu   -0.00101    0.00030    0.00036
 11 Cu   -0.00220    0.00053    0.00252
 12 Cu   -0.00165   -0.00026    0.00113
 13 Cu   -0.00049   -0.00020    0.00378
 14 Cu   -0.00092   -0.00025    0.00747
 15 Cu   -0.00242   -0.00193    0.00121
 16 Cu   -0.00270    0.00405    0.04769
 17 Cu    0.00266    0.00634    0.03940
 18 Cu   -0.00022    0.00314    0.04656
 19 Cu    0.00575   -0.00151    0.04293
 20 Cu   -0.00181    0.00154   -0.01394
 21 Cu   -0.00593    0.02363   -0.01488
 22 Cu   -0.00648    0.01830   -0.01269
 23 Cu   -0.00077   -0.00073    0.00352
 24 Cu   -0.00037   -0.00035   -0.00092
 25 Cu   -0.00066   -0.00032    0.00024
 26 Cu   -0.00056    0.00056   -0.00124
 27 Cu   -0.00128    0.00110   -0.00176
 28 Cu   -0.00082    0.00048   -0.00167
 29 Cu   -0.00118    0.00016    0.00094
 30 Cu    0.00726    0.00112    0.04632
 31 Cu   -0.00339   -0.00690    0.03243
 32 Cu   -0.00972    0.03467    0.05855
 33 Cu   -0.00469    0.01100   -0.03275
 34 Cu   -0.00165    0.00115   -0.00123
 35 Cu   -0.00116    0.00099   -0.00053
 36 Cu   -0.00162    0.00022    0.00056
 37 Cu   -0.00111    0.00015   -0.00342
 38 Cu    0.00449    0.00819    0.04284
 39 Cu   -0.00705   -0.00040    0.04389
 40 Cu   -0.00507    0.01424   -0.02631
 41 Cu    0.00696   -0.01558   -0.00115
 42 Cu    0.01492    0.02100   -0.03081
 43 Cu   -0.00076   -0.00036   -0.00019
 44 Cu   -0.00139   -0.00066   -0.00078
 45 Cu   -0.00124   -0.00060   -0.00194
 46 Cu   -0.00172   -0.00044    0.00150
 47 Cu   -0.00158    0.00003   -0.00094
 48 H    -0.00434   -0.00624    0.00165
 49 H     0.01712   -0.00014    0.00213
 50 H     0.00673   -0.01417    0.02087
 51 H     0.00474    0.00631   -0.00721
 52 H     0.01519    0.00383    0.02770
 53 H     0.00950    0.00346    0.00095
 54 H     0.03309    0.00200   -0.00218
 55 H     0.00411   -0.01176    0.01426
 56 H     0.00787   -0.00111   -0.00551
 57 H    -0.00633   -0.00579    0.00422
 58 H    -0.00871   -0.01132   -0.00038
 59 H    -0.00707    0.00673   -0.00300
 60 H    -0.01122   -0.00435    0.00327
 61 H     0.00072    0.00055   -0.00047
 62 H    -0.00028   -0.00205    0.00427
 63 H    -0.00661    0.00715    0.00348
 64 H    -0.01412    0.00426   -0.00527
 65 O    -0.00327    0.00526   -0.01721
 66 O     0.00913    0.00145    0.00233
 67 O    -0.00605   -0.00528    0.00003
 68 O     0.01356   -0.01257    0.01760
 69 O    -0.00208   -0.02035    0.00160
 70 O     0.00120    0.00189   -0.01887
 71 O     0.03342   -0.01091   -0.00051
 72 O    -0.02279   -0.01834    0.00349

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174576    1.505385   14.206212    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450491    3.720897   14.194103    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736623    1.503005   14.208778    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021087    3.719241   14.200073    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313998    4.480157   16.295964    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992552    2.286294   16.403125    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736076    4.452098   16.349725    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453707    2.263350   16.343950    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734494    5.933528   14.213598    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020503    8.175162   14.193324    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302727    5.945676   14.200966    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586309    8.178430   14.193357    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592131    6.711257   16.291088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296694    8.943899   16.299645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020583    6.708840   16.284269    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286875    1.505643   14.219002    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586119    3.719088   14.192009    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153328    4.481199   16.270389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586327    2.250259   16.289079    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166247    5.949457   14.191186    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449656    8.175548   14.187483    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732854    8.926164   16.277977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445872    6.703085   16.282971    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164868    8.934199   16.278118    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283736    1.247616   20.081554    ( 0.0000,  0.0000,  0.0000)
  49 H      7.165687    2.107151   19.056036    ( 0.0000,  0.0000,  0.0000)
  50 H      5.825751    2.147482   20.832939    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904471    4.096930   19.565838    ( 0.0000,  0.0000,  0.0000)
  52 H      3.928222    3.537002   17.830305    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718687    3.568688   20.064004    ( 0.0000,  0.0000,  0.0000)
  54 H      0.897124    4.737126   19.040991    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489022    1.311795   20.752921    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252789    3.246736   19.970029    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423543    5.865874   20.832850    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691235    6.567360   20.952678    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814408    8.685127   20.055683    ( 0.0000,  0.0000,  0.0000)
  60 H      4.012040    8.764784   19.031000    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606350    7.867423   20.426820    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976397    8.494807   18.983799    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663102    5.581703   20.258428    ( 0.0000,  0.0000,  0.0000)
  64 H      4.530329    7.138334   20.535826    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474044    2.127314   19.998318    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886528    3.994821   19.326277    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099683    8.691297   19.947477    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845031    2.211922   21.018555    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020446    6.728276   21.064347    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831500    8.703723   20.002485    ( 0.0000,  0.0000,  0.0000)
  71 O      1.217411    4.446730   19.933756    ( 0.0000,  0.0000,  0.0000)
  72 O      5.018168    6.314909   20.826180    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:51:50  -5.99   +inf  -265.996743    3             
iter:   2  04:52:54  -6.73  -4.25  -265.996683    2             
iter:   3  04:53:57  -7.33  -4.42  -265.996686    2             
iter:   4  04:55:00  -7.64  -4.67  -265.996688    2             

Converged after 4 iterations.

Dipole moment: (34.945289, 25.140503, -0.665646) |e|*Ang

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

Kinetic:       -617.565401
Potential:     +463.186043
External:        +0.000000
XC:            -122.283925
Entropy (-ST):   -0.549870
Local:          +10.941531
--------------------------
Free energy:   -266.271623
Extrapolated:  -265.996688

Fermi level: -2.86600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.13927    0.23473
  0   295     -3.05094    0.21601
  0   296     -3.02017    0.20593
  0   297     -2.89638    0.14384

  1   294     -3.22453    0.24325
  1   295     -3.14063    0.23493
  1   296     -3.09845    0.22772
  1   297     -2.97639    0.18774



Forces in eV/Ang:
  0 Cu   -0.00133    0.00614    0.04338
  1 Cu    0.00424   -0.00384    0.04883
  2 Cu   -0.00452   -0.00284    0.04371
  3 Cu    0.00081   -0.00302    0.05055
  4 Cu    0.00383   -0.00118   -0.00193
  5 Cu    0.00375    0.02706   -0.01864
  6 Cu    0.00142   -0.00415   -0.01616
  7 Cu    0.00562    0.02331    0.00012
  8 Cu   -0.00029    0.00071   -0.00143
  9 Cu   -0.00009    0.00048    0.00256
 10 Cu   -0.00090   -0.00001    0.00002
 11 Cu   -0.00172    0.00034    0.00218
 12 Cu   -0.00215   -0.00020    0.00054
 13 Cu   -0.00170    0.00052    0.00308
 14 Cu   -0.00076   -0.00066    0.00531
 15 Cu   -0.00134   -0.00149    0.00033
 16 Cu   -0.00266    0.00413    0.04748
 17 Cu    0.00274    0.00651    0.03917
 18 Cu   -0.00025    0.00313    0.04633
 19 Cu    0.00579   -0.00135    0.04257
 20 Cu   -0.00181    0.00160   -0.01413
 21 Cu   -0.00601    0.02386   -0.01484
 22 Cu   -0.00647    0.01852   -0.01289
 23 Cu   -0.00076   -0.00020    0.00241
 24 Cu   -0.00050   -0.00034   -0.00115
 25 Cu   -0.00063    0.00010   -0.00043
 26 Cu   -0.00061    0.00083   -0.00151
 27 Cu   -0.00114    0.00111   -0.00230
 28 Cu   -0.00090    0.00000   -0.00233
 29 Cu   -0.00106    0.00033    0.00047
 30 Cu    0.00729    0.00104    0.04606
 31 Cu   -0.00335   -0.00705    0.03211
 32 Cu   -0.00972    0.03461    0.05853
 33 Cu   -0.00461    0.01101   -0.03275
 34 Cu   -0.00135    0.00063   -0.00175
 35 Cu   -0.00103    0.00092   -0.00126
 36 Cu   -0.00119    0.00026   -0.00029
 37 Cu   -0.00096    0.00010   -0.00348
 38 Cu    0.00448    0.00830    0.04255
 39 Cu   -0.00717   -0.00016    0.04360
 40 Cu   -0.00509    0.01427   -0.02666
 41 Cu    0.00692   -0.01559   -0.00104
 42 Cu    0.01494    0.02117   -0.03080
 43 Cu   -0.00078   -0.00004   -0.00070
 44 Cu   -0.00106   -0.00056   -0.00097
 45 Cu   -0.00125   -0.00057   -0.00219
 46 Cu   -0.00171   -0.00015    0.00088
 47 Cu   -0.00134   -0.00037   -0.00171
 48 H    -0.00257   -0.00830    0.00158
 49 H     0.01820    0.00040    0.00556
 50 H     0.00737   -0.01525    0.02160
 51 H     0.00730    0.00487   -0.00601
 52 H     0.01544    0.00281    0.02486
 53 H     0.01240    0.00380    0.00059
 54 H     0.03422    0.00267   -0.00414
 55 H     0.00463   -0.01436    0.01453
 56 H     0.00819   -0.00300   -0.00197
 57 H    -0.00706   -0.00546    0.00515
 58 H    -0.01074   -0.01309   -0.00004
 59 H    -0.00916    0.00643   -0.00314
 60 H    -0.01148   -0.00439    0.00447
 61 H     0.00028   -0.00013   -0.00041
 62 H    -0.00074   -0.00264    0.00405
 63 H    -0.00736    0.00700    0.00409
 64 H    -0.01597    0.00479   -0.00591
 65 O    -0.00684    0.00956   -0.02679
 66 O     0.01087    0.00442    0.00776
 67 O    -0.00662   -0.00671   -0.00030
 68 O     0.01764   -0.01477    0.02437
 69 O     0.00224   -0.02618    0.00193
 70 O     0.00600    0.00222   -0.02597
 71 O     0.03686   -0.01343    0.00024
 72 O    -0.02445   -0.02739    0.00199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174623    1.505466   14.206236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450529    3.720937   14.194247    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736575    1.503010   14.208800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020972    3.719275   14.200160    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313992    4.480188   16.295946    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992560    2.286274   16.403352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736032    4.452148   16.350253    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453593    2.263266   16.344078    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734464    5.933466   14.213838    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020498    8.175160   14.193290    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302683    5.945667   14.201007    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586293    8.178442   14.193310    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592080    6.711344   16.290978    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296663    8.943953   16.299528    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020529    6.708869   16.284260    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286768    1.505712   14.219010    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586067    3.719118   14.192024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153227    4.481242   16.270357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586300    2.250243   16.288843    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166233    5.949445   14.191200    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449583    8.175532   14.187453    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732801    8.926118   16.277824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445806    6.703075   16.282985    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164813    8.934234   16.278038    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283463    1.247536   20.081571    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166140    2.107101   19.055715    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826125    2.146857   20.833912    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904595    4.097388   19.565730    ( 0.0000,  0.0000,  0.0000)
  52 H      3.928849    3.536493   17.829946    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718841    3.568811   20.064082    ( 0.0000,  0.0000,  0.0000)
  54 H      0.898281    4.737158   19.041083    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489284    1.311414   20.753656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.252957    3.247191   19.969666    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423395    5.865521   20.832962    ( 0.0000,  0.0000,  0.0000)
  58 H      6.691031    6.567004   20.952651    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814309    8.685388   20.055542    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011685    8.764641   19.030732    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606355    7.867401   20.426834    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976377    8.494691   18.983897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662702    5.581604   20.258416    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529962    7.138215   20.535712    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474062    2.127412   19.997917    ( 0.0000,  0.0000,  0.0000)
  66 O      3.886796    3.995189   19.326411    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099472    8.691162   19.947537    ( 0.0000,  0.0000,  0.0000)
  68 O      4.845517    2.211360   21.019422    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020625    6.727716   21.064411    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831416    8.703703   20.002039    ( 0.0000,  0.0000,  0.0000)
  71 O      1.218504    4.446368   19.933766    ( 0.0000,  0.0000,  0.0000)
  72 O      5.017401    6.314501   20.826391    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:59:50  -5.74   +inf  -265.997398    3             
iter:   2  05:00:53  -5.76  -3.83  -265.997140    2             
iter:   3  05:01:56  -6.62  -3.93  -265.996850    2             
iter:   4  05:02:59  -7.51  -4.58  -265.996846    2             

Converged after 4 iterations.

Dipole moment: (34.961904, 25.140822, -0.667395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.502309
Potential:     +463.132571
External:        +0.000000
XC:            -122.296242
Entropy (-ST):   -0.549845
Local:          +10.944057
--------------------------
Free energy:   -266.271769
Extrapolated:  -265.996846

Fermi level: -2.86727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14051    0.23473
  0   295     -3.05214    0.21599
  0   296     -3.02139    0.20591
  0   297     -2.89759    0.14380

  1   294     -3.22588    0.24326
  1   295     -3.14189    0.23492
  1   296     -3.09969    0.22772
  1   297     -2.97771    0.18777



Forces in eV/Ang:
  0 Cu   -0.00121    0.00620    0.04384
  1 Cu    0.00424   -0.00360    0.04914
  2 Cu   -0.00449   -0.00273    0.04426
  3 Cu    0.00090   -0.00277    0.05098
  4 Cu    0.00382   -0.00098   -0.00141
  5 Cu    0.00368    0.02718   -0.01833
  6 Cu    0.00133   -0.00392   -0.01567
  7 Cu    0.00565    0.02348    0.00039
  8 Cu   -0.00066    0.00065   -0.00175
  9 Cu   -0.00021    0.00035    0.00243
 10 Cu   -0.00075    0.00038    0.00008
 11 Cu   -0.00140    0.00023    0.00239
 12 Cu   -0.00230   -0.00048    0.00156
 13 Cu   -0.00213    0.00151    0.00361
 14 Cu   -0.00054   -0.00123    0.00434
 15 Cu   -0.00087   -0.00062    0.00044
 16 Cu   -0.00276    0.00407    0.04779
 17 Cu    0.00262    0.00622    0.03961
 18 Cu   -0.00016    0.00311    0.04673
 19 Cu    0.00574   -0.00163    0.04304
 20 Cu   -0.00188    0.00139   -0.01390
 21 Cu   -0.00613    0.02378   -0.01424
 22 Cu   -0.00658    0.01835   -0.01245
 23 Cu   -0.00071   -0.00022    0.00143
 24 Cu   -0.00064   -0.00047   -0.00118
 25 Cu   -0.00046   -0.00012   -0.00076
 26 Cu   -0.00063    0.00089   -0.00158
 27 Cu   -0.00118    0.00054   -0.00142
 28 Cu   -0.00093   -0.00002   -0.00155
 29 Cu   -0.00071   -0.00001    0.00106
 30 Cu    0.00716    0.00109    0.04644
 31 Cu   -0.00343   -0.00679    0.03253
 32 Cu   -0.00975    0.03488    0.05901
 33 Cu   -0.00460    0.01125   -0.03217
 34 Cu   -0.00103    0.00072   -0.00196
 35 Cu   -0.00101    0.00100   -0.00155
 36 Cu   -0.00107   -0.00010    0.00050
 37 Cu   -0.00108    0.00079   -0.00152
 38 Cu    0.00450    0.00822    0.04290
 39 Cu   -0.00699   -0.00045    0.04406
 40 Cu   -0.00512    0.01408   -0.02628
 41 Cu    0.00695   -0.01602   -0.00050
 42 Cu    0.01513    0.02104   -0.03010
 43 Cu   -0.00093   -0.00019   -0.00097
 44 Cu   -0.00078   -0.00066   -0.00108
 45 Cu   -0.00110   -0.00023   -0.00131
 46 Cu   -0.00182   -0.00035    0.00119
 47 Cu   -0.00134   -0.00046   -0.00139
 48 H    -0.00320   -0.00614    0.00033
 49 H     0.01533    0.00122   -0.00160
 50 H     0.01050   -0.01618    0.02094
 51 H     0.00987    0.00275   -0.00443
 52 H     0.01573    0.00205    0.02225
 53 H     0.01533    0.00350   -0.00011
 54 H     0.03596    0.00228   -0.00364
 55 H     0.00625   -0.01518    0.01461
 56 H     0.00851   -0.00505    0.00220
 57 H    -0.00512   -0.01051    0.00468
 58 H    -0.01004   -0.01540    0.00050
 59 H    -0.00741    0.00605   -0.00394
 60 H    -0.00944   -0.00359   -0.00437
 61 H    -0.00038   -0.00180   -0.00018
 62 H    -0.00161   -0.00368    0.00199
 63 H    -0.01134   -0.00071   -0.00094
 64 H    -0.01465   -0.00039   -0.00506
 65 O    -0.00827    0.01292   -0.03026
 66 O     0.01086    0.00588    0.00588
 67 O    -0.00601   -0.00626    0.00073
 68 O     0.01858   -0.01508    0.02560
 69 O     0.00376   -0.02831    0.00221
 70 O     0.00894    0.00185   -0.02566
 71 O     0.03845   -0.01613    0.00063
 72 O    -0.02394   -0.02725    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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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174668    1.505554   14.206247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450565    3.720981   14.194413    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736521    1.503018   14.208821    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020844    3.719313   14.200267    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313970    4.480217   16.295939    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992546    2.286272   16.403622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735984    4.452191   16.350835    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453475    2.263180   16.344218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734428    5.933399   14.214094    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020489    8.175155   14.193244    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302634    5.945658   14.201041    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586271    8.178463   14.193248    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592018    6.711439   16.290853    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296622    8.944008   16.299394    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020469    6.708900   16.284259    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286649    1.505789   14.219003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586007    3.719156   14.192025    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.153114    4.481286   16.270324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586263    2.250235   16.288591    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166211    5.949431   14.191206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449502    8.175512   14.187413    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732739    8.926068   16.277656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445724    6.703062   16.283007    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164748    8.934266   16.277944    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283165    1.247402   20.081589    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166721    2.107058   19.055386    ( 0.0000,  0.0000,  0.0000)
  50 H      5.826597    2.146077   20.835088    ( 0.0000,  0.0000,  0.0000)
  51 H      2.904815    4.097883   19.565606    ( 0.0000,  0.0000,  0.0000)
  52 H      3.929619    3.535922   17.829612    ( 0.0000,  0.0000,  0.0000)
  53 H      0.719122    3.568967   20.064162    ( 0.0000,  0.0000,  0.0000)
  54 H      0.899743    4.737211   19.041146    ( 0.0000,  0.0000,  0.0000)
  55 H      4.489611    1.310892   20.754538    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253184    3.247647   19.969325    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423200    5.865078   20.833118    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690737    6.566515   20.952629    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814143    8.685701   20.055366    ( 0.0000,  0.0000,  0.0000)
  60 H      4.011247    8.764466   19.030428    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606353    7.867359   20.426849    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976342    8.494537   18.984015    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662195    5.581486   20.258402    ( 0.0000,  0.0000,  0.0000)
  64 H      4.529465    7.138086   20.535555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474014    2.127622   19.997248    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887167    3.995648   19.326630    ( 0.0000,  0.0000,  0.0000)
  67 O      1.099208    8.690969   19.947605    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846177    2.210646   21.020552    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.020771    6.726911   21.064492    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831410    8.703693   20.001367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.219918    4.445869   19.933788    ( 0.0000,  0.0000,  0.0000)
  72 O      5.016430    6.313848   20.826616    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:08:52  -5.63   +inf  -265.997152    3             
iter:   2  05:09:56  -6.34  -4.08  -265.997017    3             
iter:   3  05:10:59  -7.03  -4.20  -265.996990    2             
iter:   4  05:12:02  -7.36  -4.52  -265.996991    2             
iter:   5  05:13:05  -7.27  -4.66  -265.996981    2             
iter:   6  05:14:08  -8.26  -4.87  -265.996982    2             

Converged after 6 iterations.

Dipole moment: (34.977847, 25.141443, -0.667472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.513623
Potential:     +463.152825
External:        +0.000000
XC:            -122.302330
Entropy (-ST):   -0.549860
Local:          +10.941077
--------------------------
Free energy:   -266.271912
Extrapolated:  -265.996982

Fermi level: -2.86758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14089    0.23474
  0   295     -3.05242    0.21598
  0   296     -3.02169    0.20590
  0   297     -2.89787    0.14379

  1   294     -3.22627    0.24327
  1   295     -3.14221    0.23493
  1   296     -3.10000    0.22772
  1   297     -2.97805    0.18778



Forces in eV/Ang:
  0 Cu   -0.00119    0.00619    0.04273
  1 Cu    0.00430   -0.00358    0.04813
  2 Cu   -0.00449   -0.00266    0.04292
  3 Cu    0.00088   -0.00275    0.05007
  4 Cu    0.00363   -0.00021   -0.00096
  5 Cu    0.00378    0.02752   -0.01878
  6 Cu    0.00104   -0.00369   -0.01563
  7 Cu    0.00554    0.02377   -0.00000
  8 Cu   -0.00030    0.00128   -0.00210
  9 Cu    0.00118    0.00050    0.00381
 10 Cu   -0.00048    0.00193    0.00156
 11 Cu   -0.00288    0.00017    0.00374
 12 Cu   -0.00161    0.00022    0.00090
 13 Cu   -0.00299    0.00121    0.00179
 14 Cu   -0.00148   -0.00234    0.00329
 15 Cu   -0.00104   -0.00020   -0.00081
 16 Cu   -0.00286    0.00403    0.04689
 17 Cu    0.00260    0.00623    0.03823
 18 Cu   -0.00015    0.00323    0.04608
 19 Cu    0.00564   -0.00169    0.04227
 20 Cu   -0.00236    0.00099   -0.01457
 21 Cu   -0.00695    0.02375   -0.01367
 22 Cu   -0.00668    0.01802   -0.01286
 23 Cu   -0.00079   -0.00141    0.00150
 24 Cu   -0.00120   -0.00057   -0.00108
 25 Cu   -0.00152   -0.00067   -0.00042
 26 Cu   -0.00090    0.00115   -0.00129
 27 Cu   -0.00138    0.00067    0.00049
 28 Cu   -0.00110   -0.00033   -0.00196
 29 Cu    0.00000    0.00035    0.00042
 30 Cu    0.00714    0.00116    0.04516
 31 Cu   -0.00347   -0.00678    0.03156
 32 Cu   -0.00982    0.03537    0.05854
 33 Cu   -0.00424    0.01164   -0.03212
 34 Cu   -0.00209    0.00140   -0.00148
 35 Cu   -0.00130    0.00108   -0.00155
 36 Cu   -0.00089    0.00004    0.00168
 37 Cu   -0.00101    0.00105   -0.00303
 38 Cu    0.00458    0.00817    0.04204
 39 Cu   -0.00689   -0.00051    0.04318
 40 Cu   -0.00475    0.01379   -0.02714
 41 Cu    0.00699   -0.01697   -0.00039
 42 Cu    0.01596    0.02074   -0.02949
 43 Cu   -0.00023   -0.00081   -0.00078
 44 Cu   -0.00031   -0.00096   -0.00098
 45 Cu   -0.00122    0.00037   -0.00342
 46 Cu   -0.00284   -0.00051    0.00099
 47 Cu   -0.00163   -0.00098   -0.00122
 48 H    -0.00478    0.00260   -0.00041
 49 H     0.00431    0.00152   -0.02090
 50 H     0.01284   -0.01286    0.01111
 51 H     0.01270   -0.00383   -0.00314
 52 H     0.01496    0.00234    0.01970
 53 H     0.01700    0.00368   -0.00238
 54 H     0.03027    0.00079    0.00135
 55 H     0.00710   -0.00960    0.00917
 56 H     0.00767   -0.01018    0.00849
 57 H     0.00149   -0.02207   -0.00049
 58 H    -0.00685   -0.01494    0.00076
 59 H    -0.00032    0.00410   -0.00261
 60 H    -0.00321   -0.00071   -0.02312
 61 H    -0.00233   -0.00580    0.00130
 62 H    -0.00276   -0.00436   -0.00294
 63 H    -0.01541   -0.01424   -0.01271
 64 H    -0.00582   -0.00996   -0.00093
 65 O     0.00238    0.00377    0.00599
 66 O    -0.00243    0.00703   -0.02365
 67 O     0.00251    0.00706    0.00373
 68 O    -0.00554    0.01104   -0.02204
 69 O    -0.00808    0.00343   -0.00313
 70 O    -0.00120   -0.00170    0.00989
 71 O     0.00894   -0.00943    0.00839
 72 O    -0.00439    0.01613    0.00674

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174716    1.505661   14.206240    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450616    3.721032   14.194623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736462    1.503049   14.208858    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020685    3.719355   14.200415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313939    4.480256   16.295932    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992490    2.286299   16.403942    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735922    4.452217   16.351493    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453357    2.263104   16.344374    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734383    5.933311   14.214377    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020466    8.175146   14.193184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302568    5.945642   14.201069    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586240    8.178497   14.193170    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591941    6.711549   16.290728    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296569    8.944065   16.299233    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020413    6.708941   16.284257    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286501    1.505886   14.218986    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585931    3.719206   14.192007    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152985    4.481337   16.270300    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586220    2.250239   16.288297    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166187    5.949409   14.191201    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449418    8.175482   14.187358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732664    8.926020   16.277440    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445610    6.703047   16.283033    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164668    8.934293   16.277832    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282826    1.247292   20.081601    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167331    2.107023   19.054841    ( 0.0000,  0.0000,  0.0000)
  50 H      5.827223    2.145125   20.836438    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905199    4.098371   19.565514    ( 0.0000,  0.0000,  0.0000)
  52 H      3.930564    3.535170   17.829044    ( 0.0000,  0.0000,  0.0000)
  53 H      0.719567    3.569165   20.064224    ( 0.0000,  0.0000,  0.0000)
  54 H      0.901508    4.737277   19.041233    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490042    1.310243   20.755566    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253456    3.248108   19.969082    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423020    5.864401   20.833272    ( 0.0000,  0.0000,  0.0000)
  58 H      6.690364    6.565868   20.952615    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813972    8.686054   20.055164    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010771    8.764285   19.029874    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606316    7.867240   20.426888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976272    8.494325   18.984105    ( 0.0000,  0.0000,  0.0000)
  63 H      4.661501    5.581180   20.258271    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528907    7.137831   20.535394    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474008    2.127870   19.996641    ( 0.0000,  0.0000,  0.0000)
  66 O      3.887531    3.996287   19.326681    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098968    8.690845   19.947713    ( 0.0000,  0.0000,  0.0000)
  68 O      4.846807    2.210002   21.021544    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021005    6.726155   21.064534    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831386    8.703648   20.000799    ( 0.0000,  0.0000,  0.0000)
  71 O      1.221384    4.445284   19.933915    ( 0.0000,  0.0000,  0.0000)
  72 O      5.015428    6.313358   20.826901    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:17:05  -5.61   +inf  -265.997210    2             
iter:   2  05:18:08  -6.81  -4.20  -265.997163    2             
iter:   3  05:19:11  -7.29  -4.36  -265.997164    2             
iter:   4  05:20:14  -6.46  -4.38  -265.997183    2             
iter:   5  05:21:17  -7.47  -4.61  -265.997154    2             

Converged after 5 iterations.

Dipole moment: (35.000702, 25.142178, -0.668980) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.541428
Potential:     +463.180593
External:        +0.000000
XC:            -122.295626
Entropy (-ST):   -0.549849
Local:          +10.934232
--------------------------
Free energy:   -266.272079
Extrapolated:  -265.997154

Fermi level: -2.86901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14237    0.23475
  0   295     -3.05379    0.21597
  0   296     -3.02304    0.20588
  0   297     -2.89923    0.14375

  1   294     -3.22784    0.24327
  1   295     -3.14363    0.23492
  1   296     -3.10143    0.22772
  1   297     -2.97951    0.18780



Forces in eV/Ang:
  0 Cu   -0.00122    0.00593    0.04196
  1 Cu    0.00445   -0.00381    0.04740
  2 Cu   -0.00460   -0.00272    0.04191
  3 Cu    0.00067   -0.00292    0.04950
  4 Cu    0.00351    0.00020    0.00006
  5 Cu    0.00390    0.02761   -0.01901
  6 Cu    0.00049   -0.00351   -0.01544
  7 Cu    0.00535    0.02390   -0.00014
  8 Cu   -0.00034    0.00084   -0.00238
  9 Cu    0.00117    0.00035    0.00204
 10 Cu   -0.00033    0.00178    0.00074
 11 Cu   -0.00257    0.00021    0.00244
 12 Cu   -0.00261    0.00018    0.00255
 13 Cu   -0.00440    0.00244    0.00405
 14 Cu   -0.00075   -0.00259    0.00225
 15 Cu    0.00088    0.00047    0.00014
 16 Cu   -0.00290    0.00404    0.04631
 17 Cu    0.00268    0.00661    0.03712
 18 Cu   -0.00026    0.00351    0.04574
 19 Cu    0.00545   -0.00147    0.04164
 20 Cu   -0.00279    0.00102   -0.01515
 21 Cu   -0.00784    0.02360   -0.01300
 22 Cu   -0.00665    0.01798   -0.01297
 23 Cu   -0.00066   -0.00142   -0.00064
 24 Cu   -0.00140   -0.00048   -0.00106
 25 Cu   -0.00138   -0.00055   -0.00074
 26 Cu   -0.00104    0.00099   -0.00083
 27 Cu   -0.00146    0.00017    0.00161
 28 Cu   -0.00135   -0.00082    0.00018
 29 Cu    0.00043    0.00000    0.00187
 30 Cu    0.00728    0.00113    0.04410
 31 Cu   -0.00341   -0.00717    0.03070
 32 Cu   -0.00985    0.03565    0.05782
 33 Cu   -0.00373    0.01194   -0.03199
 34 Cu   -0.00176    0.00083   -0.00193
 35 Cu   -0.00096    0.00114   -0.00209
 36 Cu   -0.00025    0.00017    0.00155
 37 Cu   -0.00102    0.00119    0.00057
 38 Cu    0.00475    0.00818    0.04156
 39 Cu   -0.00677   -0.00032    0.04257
 40 Cu   -0.00437    0.01370   -0.02784
 41 Cu    0.00693   -0.01757   -0.00051
 42 Cu    0.01675    0.02053   -0.02889
 43 Cu   -0.00014   -0.00078   -0.00097
 44 Cu    0.00046   -0.00072   -0.00102
 45 Cu   -0.00069    0.00071   -0.00009
 46 Cu   -0.00244   -0.00061    0.00192
 47 Cu   -0.00138   -0.00128    0.00033
 48 H    -0.00872    0.00943   -0.00214
 49 H     0.00243    0.00186   -0.03109
 50 H     0.01451   -0.01538    0.01460
 51 H     0.01009   -0.00313    0.00001
 52 H     0.01579    0.00066    0.01450
 53 H     0.01741   -0.00374   -0.00168
 54 H     0.03779   -0.00152    0.00571
 55 H     0.01132   -0.00753    0.01374
 56 H     0.00574   -0.00323    0.00671
 57 H     0.00109   -0.02434    0.00105
 58 H    -0.00210   -0.01734    0.00247
 59 H     0.00632    0.00412   -0.00363
 60 H    -0.00345   -0.00080   -0.02803
 61 H    -0.00187   -0.00587    0.00115
 62 H    -0.00329   -0.00503   -0.00151
 63 H    -0.01891   -0.01654   -0.01296
 64 H    -0.00579   -0.01534    0.00049
 65 O     0.01322   -0.00324    0.01386
 66 O     0.01201    0.00661   -0.00437
 67 O     0.00016    0.00224    0.00502
 68 O     0.00016   -0.00966    0.00669
 69 O    -0.01383   -0.00474    0.00212
 70 O    -0.01128   -0.00139    0.01440
 71 O     0.02895   -0.00611   -0.00329
 72 O    -0.01564    0.01919    0.01179

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174763    1.505780   14.206205    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450683    3.721089   14.194860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736398    1.503102   14.208904    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020492    3.719400   14.200594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313878    4.480301   16.295953    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992375    2.286364   16.404327    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735852    4.452214   16.352199    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453253    2.263038   16.344543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734330    5.933202   14.214658    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020426    8.175131   14.193110    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302484    5.945620   14.201088    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586197    8.178544   14.193079    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591845    6.711664   16.290622    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296498    8.944115   16.299070    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020363    6.708983   16.284277    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286328    1.505995   14.218949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585843    3.719271   14.191962    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152851    4.481392   16.270291    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586165    2.250259   16.288005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166162    5.949378   14.191183    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449339    8.175444   14.187290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732581    8.925980   16.277218    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445464    6.703026   16.283079    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164571    8.934305   16.277720    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282381    1.247299   20.081583    ( 0.0000,  0.0000,  0.0000)
  49 H      7.167966    2.107009   19.053909    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828039    2.143962   20.837997    ( 0.0000,  0.0000,  0.0000)
  51 H      2.905724    4.098836   19.565453    ( 0.0000,  0.0000,  0.0000)
  52 H      3.931717    3.534329   17.828452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.720224    3.569318   20.064269    ( 0.0000,  0.0000,  0.0000)
  54 H      0.903742    4.737324   19.041397    ( 0.0000,  0.0000,  0.0000)
  55 H      4.490629    1.309487   20.756790    ( 0.0000,  0.0000,  0.0000)
  56 H      4.253783    3.248584   19.968928    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422852    5.863418   20.833442    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689961    6.565004   20.952633    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813878    8.686459   20.054916    ( 0.0000,  0.0000,  0.0000)
  60 H      4.010249    8.764094   19.028967    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606251    7.867040   20.426945    ( 0.0000,  0.0000,  0.0000)
  62 H      0.976158    8.494045   18.984179    ( 0.0000,  0.0000,  0.0000)
  63 H      4.660558    5.580649   20.257985    ( 0.0000,  0.0000,  0.0000)
  64 H      4.528275    7.137374   20.535241    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474175    2.128078   19.996206    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888056    3.997059   19.326718    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098728    8.690746   19.947884    ( 0.0000,  0.0000,  0.0000)
  68 O      4.847455    2.209213   21.022668    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021415    6.725343   21.064599    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831218    8.703579   20.000409    ( 0.0000,  0.0000,  0.0000)
  71 O      1.223198    4.444628   19.934007    ( 0.0000,  0.0000,  0.0000)
  72 O      5.014234    6.313104   20.827328    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:26:22  -5.27   +inf  -265.997641    3             
iter:   2  05:27:25  -6.66  -4.16  -265.997448    2             
iter:   3  05:28:29  -5.95  -4.30  -265.997394    2             
iter:   4  05:29:32  -6.61  -4.28  -265.997392    2             
iter:   5  05:30:35  -6.88  -4.50  -265.997373    2             
iter:   6  05:31:38  -7.26  -4.68  -265.997367    2             
iter:   7  05:32:42  -7.08  -4.86  -265.997349    2             
iter:   8  05:33:45  -8.44  -4.98  -265.997347    2             

Converged after 8 iterations.

Dipole moment: (35.040725, 25.142901, -0.670697) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.472045
Potential:     +463.106197
External:        +0.000000
XC:            -122.290075
Entropy (-ST):   -0.549878
Local:          +10.933515
--------------------------
Free energy:   -266.272286
Extrapolated:  -265.997347

Fermi level: -2.87008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14348    0.23475
  0   295     -3.05480    0.21595
  0   296     -3.02402    0.20584
  0   297     -2.90027    0.14373

  1   294     -3.22906    0.24328
  1   295     -3.14471    0.23493
  1   296     -3.10242    0.22770
  1   297     -2.98069    0.18785



Forces in eV/Ang:
  0 Cu   -0.00142    0.00651    0.04340
  1 Cu    0.00388   -0.00336    0.04879
  2 Cu   -0.00409   -0.00279    0.04363
  3 Cu    0.00127   -0.00261    0.05049
  4 Cu    0.00349   -0.00079   -0.00154
  5 Cu    0.00391    0.02745   -0.01893
  6 Cu    0.00081   -0.00334   -0.01585
  7 Cu    0.00518    0.02372   -0.00040
  8 Cu   -0.00154   -0.00009   -0.00277
  9 Cu   -0.00146    0.00015    0.00243
 10 Cu   -0.00050    0.00050    0.00037
 11 Cu   -0.00021   -0.00020    0.00297
 12 Cu   -0.00170   -0.00025    0.00137
 13 Cu   -0.00245    0.00155    0.00366
 14 Cu   -0.00105   -0.00055   -0.00061
 15 Cu   -0.00167   -0.00056   -0.00127
 16 Cu   -0.00277    0.00409    0.04729
 17 Cu    0.00275    0.00584    0.03931
 18 Cu   -0.00020    0.00278    0.04630
 19 Cu    0.00583   -0.00197    0.04244
 20 Cu   -0.00177    0.00082   -0.01431
 21 Cu   -0.00627    0.02385   -0.01369
 22 Cu   -0.00675    0.01855   -0.01296
 23 Cu   -0.00094    0.00077    0.00057
 24 Cu   -0.00132   -0.00089   -0.00130
 25 Cu   -0.00050    0.00021   -0.00134
 26 Cu   -0.00055    0.00125   -0.00200
 27 Cu   -0.00091   -0.00017   -0.00041
 28 Cu   -0.00167    0.00039   -0.00084
 29 Cu   -0.00147    0.00053    0.00173
 30 Cu    0.00696    0.00115    0.04596
 31 Cu   -0.00343   -0.00627    0.03215
 32 Cu   -0.00981    0.03530    0.05929
 33 Cu   -0.00415    0.01200   -0.03173
 34 Cu   -0.00060    0.00061   -0.00189
 35 Cu   -0.00105    0.00090   -0.00206
 36 Cu   -0.00118   -0.00022    0.00105
 37 Cu   -0.00157    0.00113   -0.00028
 38 Cu    0.00456    0.00834    0.04214
 39 Cu   -0.00722   -0.00069    0.04340
 40 Cu   -0.00539    0.01366   -0.02698
 41 Cu    0.00681   -0.01692    0.00036
 42 Cu    0.01515    0.02081   -0.02930
 43 Cu   -0.00113    0.00028   -0.00130
 44 Cu   -0.00046   -0.00099   -0.00107
 45 Cu   -0.00136   -0.00038   -0.00051
 46 Cu   -0.00154    0.00017    0.00174
 47 Cu   -0.00085   -0.00074   -0.00033
 48 H    -0.00516    0.00910   -0.00171
 49 H     0.00283    0.00271   -0.01526
 50 H     0.00668   -0.01005    0.00681
 51 H     0.00652   -0.00685    0.00222
 52 H     0.01542   -0.00003    0.01052
 53 H     0.01548   -0.00824   -0.00319
 54 H     0.03080   -0.00179    0.00739
 55 H     0.00968   -0.00442    0.00760
 56 H     0.00471   -0.00101    0.00584
 57 H    -0.00216   -0.01424    0.00170
 58 H    -0.00206   -0.01545    0.00225
 59 H     0.00541    0.00204   -0.00144
 60 H    -0.00424   -0.00046   -0.00751
 61 H    -0.00129   -0.00489    0.00061
 62 H    -0.00274   -0.00322    0.00364
 63 H    -0.00874   -0.00142   -0.00125
 64 H    -0.00823   -0.00561   -0.00196
 65 O     0.00446   -0.00371    0.00684
 66 O     0.01763   -0.00715   -0.00597
 67 O     0.00123    0.00269   -0.00131
 68 O    -0.00361    0.00816   -0.03482
 69 O    -0.00839   -0.00519   -0.00849
 70 O    -0.00456   -0.00053   -0.00300
 71 O     0.00936    0.00976    0.00539
 72 O    -0.00592   -0.00395   -0.00698

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174793    1.505902   14.206132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450729    3.721149   14.195140    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736327    1.503165   14.208955    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020295    3.719444   14.200821    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313798    4.480349   16.295988    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992212    2.286469   16.404802    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735766    4.452210   16.352939    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453133    2.262973   16.344716    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734263    5.933099   14.214959    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020365    8.175104   14.193011    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302391    5.945602   14.201084    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586145    8.178613   14.192955    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591735    6.711784   16.290504    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296398    8.944177   16.298888    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020292    6.709040   16.284320    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.286138    1.506120   14.218888    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585737    3.719349   14.191883    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152692    4.481449   16.270289    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586087    2.250299   16.287700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166119    5.949352   14.191144    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449252    8.175391   14.187201    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732476    8.925931   16.276977    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445292    6.703011   16.283147    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164463    8.934310   16.277598    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281861    1.247448   20.081536    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168632    2.107030   19.052741    ( 0.0000,  0.0000,  0.0000)
  50 H      5.828979    2.142604   20.839717    ( 0.0000,  0.0000,  0.0000)
  51 H      2.906381    4.099226   19.565492    ( 0.0000,  0.0000,  0.0000)
  52 H      3.933132    3.533286   17.827598    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721109    3.569342   20.064270    ( 0.0000,  0.0000,  0.0000)
  54 H      0.906451    4.737347   19.041687    ( 0.0000,  0.0000,  0.0000)
  55 H      4.491398    1.308636   20.758181    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254150    3.249157   19.968878    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422647    5.862210   20.833643    ( 0.0000,  0.0000,  0.0000)
  58 H      6.689520    6.563896   20.952687    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813869    8.686896   20.054646    ( 0.0000,  0.0000,  0.0000)
  60 H      4.009655    8.763897   19.027939    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606155    7.866748   20.427020    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975996    8.493701   18.984315    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659453    5.580063   20.257698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.527510    7.136809   20.535061    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474429    2.128224   19.995876    ( 0.0000,  0.0000,  0.0000)
  66 O      3.888884    3.997817   19.326746    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098504    8.690683   19.948036    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848076    2.208502   21.023336    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.021961    6.724458   21.064524    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830972    8.703485   19.999967    ( 0.0000,  0.0000,  0.0000)
  71 O      1.225121    4.444140   19.934200    ( 0.0000,  0.0000,  0.0000)
  72 O      5.012959    6.312774   20.827631    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:35:27  -5.25   +inf  -265.997931    2             
iter:   2  05:36:30  -6.67  -4.20  -265.997730    2             
iter:   3  05:37:34  -5.84  -4.28  -265.997586    2             
iter:   4  05:38:37  -6.69  -4.40  -265.997601    2             
iter:   5  05:39:40  -7.06  -4.58  -265.997574    2             
iter:   6  05:40:43  -6.77  -4.72  -265.997568    2             
iter:   7  05:41:47  -7.60  -4.85  -265.997569    2             

Converged after 7 iterations.

Dipole moment: (35.091227, 25.143677, -0.672222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.567267
Potential:     +463.181157
External:        +0.000000
XC:            -122.268500
Entropy (-ST):   -0.549853
Local:          +10.931967
--------------------------
Free energy:   -266.272495
Extrapolated:  -265.997569

Fermi level: -2.87173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14514    0.23475
  0   295     -3.05642    0.21594
  0   296     -3.02565    0.20584
  0   297     -2.90183    0.14367

  1   294     -3.23092    0.24330
  1   295     -3.14631    0.23492
  1   296     -3.10412    0.22771
  1   297     -2.98235    0.18785



Forces in eV/Ang:
  0 Cu   -0.00130    0.00581    0.04196
  1 Cu    0.00486   -0.00428    0.04740
  2 Cu   -0.00494   -0.00280    0.04187
  3 Cu    0.00023   -0.00340    0.04964
  4 Cu    0.00316    0.00040    0.00090
  5 Cu    0.00356    0.02749   -0.01940
  6 Cu    0.00035   -0.00353   -0.01535
  7 Cu    0.00551    0.02376   -0.00057
  8 Cu   -0.00103   -0.00016   -0.00249
  9 Cu    0.00011    0.00017    0.00048
 10 Cu   -0.00013    0.00116    0.00044
 11 Cu   -0.00144   -0.00004    0.00097
 12 Cu   -0.00031    0.00080    0.00108
 13 Cu   -0.00295   -0.00002    0.00307
 14 Cu   -0.00192   -0.00046   -0.00437
 15 Cu   -0.00147   -0.00135   -0.00218
 16 Cu   -0.00252    0.00408    0.04633
 17 Cu    0.00276    0.00705    0.03710
 18 Cu   -0.00033    0.00367    0.04599
 19 Cu    0.00575   -0.00101    0.04169
 20 Cu   -0.00263    0.00105   -0.01563
 21 Cu   -0.00821    0.02391   -0.01211
 22 Cu   -0.00674    0.01842   -0.01333
 23 Cu   -0.00076   -0.00059   -0.00184
 24 Cu   -0.00140   -0.00021   -0.00091
 25 Cu   -0.00130    0.00006   -0.00102
 26 Cu   -0.00108    0.00120   -0.00066
 27 Cu   -0.00145    0.00092    0.00205
 28 Cu   -0.00135   -0.00023    0.00100
 29 Cu    0.00063    0.00212    0.00053
 30 Cu    0.00770    0.00108    0.04401
 31 Cu   -0.00337   -0.00766    0.03051
 32 Cu   -0.00993    0.03576    0.05759
 33 Cu   -0.00357    0.01215   -0.03160
 34 Cu   -0.00138    0.00014   -0.00132
 35 Cu   -0.00108    0.00076   -0.00234
 36 Cu   -0.00150    0.00015    0.00039
 37 Cu   -0.00121   -0.00013    0.00199
 38 Cu    0.00444    0.00825    0.04156
 39 Cu   -0.00714    0.00015    0.04257
 40 Cu   -0.00467    0.01383   -0.02850
 41 Cu    0.00682   -0.01825    0.00007
 42 Cu    0.01696    0.02056   -0.02792
 43 Cu   -0.00039   -0.00006   -0.00124
 44 Cu    0.00031   -0.00043   -0.00085
 45 Cu   -0.00061   -0.00003    0.00049
 46 Cu   -0.00271    0.00109    0.00036
 47 Cu   -0.00180   -0.00113    0.00098
 48 H     0.00156    0.00108   -0.00087
 49 H     0.01048    0.00416    0.01230
 50 H    -0.00178   -0.00720    0.00567
 51 H     0.01102   -0.00787    0.00207
 52 H     0.01567   -0.00166    0.00549
 53 H     0.01801   -0.00836   -0.00433
 54 H     0.02874    0.00021    0.00067
 55 H     0.00811   -0.00551    0.00526
 56 H     0.00590    0.00222    0.00329
 57 H    -0.00882   -0.00056    0.00522
 58 H    -0.00497   -0.01537    0.00194
 59 H    -0.00103    0.00116   -0.00018
 60 H    -0.00734   -0.00110    0.01418
 61 H     0.00052   -0.00100   -0.00154
 62 H    -0.00281   -0.00257    0.00660
 63 H    -0.00264    0.01074    0.00939
 64 H    -0.01334    0.00337   -0.00473
 65 O    -0.00872    0.00562   -0.01976
 66 O     0.01952   -0.01484    0.00362
 67 O    -0.00283   -0.00555   -0.00221
 68 O     0.00568    0.00776   -0.03553
 69 O     0.00128   -0.01973   -0.01246
 70 O     0.00610    0.00148   -0.02411
 71 O     0.00853    0.00820    0.01328
 72 O    -0.00570   -0.02654   -0.01534

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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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     1.174809    1.506025   14.206017    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450778    3.721214   14.195431    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736253    1.503249   14.209014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020071    3.719490   14.201066    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313719    4.480418   16.296037    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991989    2.286585   16.405356    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735648    4.452204   16.353636    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452994    2.262893   16.344869    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734182    5.932980   14.215236    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020280    8.175074   14.192894    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302274    5.945587   14.201063    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586074    8.178705   14.192816    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591599    6.711926   16.290418    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296274    8.944239   16.298717    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020235    6.709138   16.284370    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285919    1.506250   14.218808    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585611    3.719442   14.191760    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152501    4.481514   16.270287    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585991    2.250338   16.287424    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166069    5.949326   14.191081    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449171    8.175332   14.187094    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732359    8.925879   16.276737    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445070    6.703017   16.283216    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164324    8.934299   16.277489    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281374    1.247615   20.081471    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169476    2.107120   19.051795    ( 0.0000,  0.0000,  0.0000)
  50 H      5.829901    2.141089   20.841581    ( 0.0000,  0.0000,  0.0000)
  51 H      2.907257    4.099503   19.565621    ( 0.0000,  0.0000,  0.0000)
  52 H      3.934843    3.532055   17.826507    ( 0.0000,  0.0000,  0.0000)
  53 H      0.722303    3.569219   20.064199    ( 0.0000,  0.0000,  0.0000)
  54 H      0.909664    4.737375   19.041996    ( 0.0000,  0.0000,  0.0000)
  55 H      4.492334    1.307665   20.759704    ( 0.0000,  0.0000,  0.0000)
  56 H      4.254596    3.249858   19.968897    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422282    5.860991   20.833941    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688985    6.562515   20.952776    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813840    8.687353   20.054373    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008925    8.763680   19.027160    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606062    7.866427   20.427075    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975780    8.493302   18.984573    ( 0.0000,  0.0000,  0.0000)
  63 H      4.658281    5.579640   20.257593    ( 0.0000,  0.0000,  0.0000)
  64 H      4.526507    7.136290   20.534801    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474539    2.128469   19.995190    ( 0.0000,  0.0000,  0.0000)
  66 O      3.890078    3.998389   19.326908    ( 0.0000,  0.0000,  0.0000)
  67 O      1.098227    8.690515   19.948149    ( 0.0000,  0.0000,  0.0000)
  68 O      4.848823    2.207888   21.023448    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.022487    6.723227   21.064222    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830831    8.703406   19.999092    ( 0.0000,  0.0000,  0.0000)
  71 O      1.227170    4.443809   19.934641    ( 0.0000,  0.0000,  0.0000)
  72 O      5.011589    6.311962   20.827652    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:44:44  -5.07   +inf  -265.999322    3             
iter:   2  05:45:47  -5.43  -3.65  -265.998689    2             
iter:   3  05:46:51  -6.27  -3.73  -265.997975    2             
iter:   4  05:47:54  -5.54  -4.25  -265.998000    3             
iter:   5  05:48:57  -6.86  -4.39  -265.997873    2             
iter:   6  05:50:00  -6.51  -4.47  -265.997840    2             
iter:   7  05:51:03  -7.32  -4.81  -265.997852    2             
iter:   8  05:52:06  -8.08  -4.92  -265.997855    2             

Converged after 8 iterations.

Dipole moment: (35.144068, 25.144075, -0.673790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.615307
Potential:     +463.225323
External:        +0.000000
XC:            -122.269949
Entropy (-ST):   -0.549826
Local:          +10.936990
--------------------------
Free energy:   -266.272768
Extrapolated:  -265.997855

Fermi level: -2.87252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14592    0.23475
  0   295     -3.05711    0.21591
  0   296     -3.02632    0.20579
  0   297     -2.90256    0.14364

  1   294     -3.23191    0.24331
  1   295     -3.14709    0.23492
  1   296     -3.10485    0.22770
  1   297     -2.98328    0.18792



Forces in eV/Ang:
  0 Cu   -0.00141    0.00632    0.04404
  1 Cu    0.00397   -0.00406    0.04955
  2 Cu   -0.00414   -0.00290    0.04395
  3 Cu    0.00122   -0.00327    0.05137
  4 Cu    0.00316   -0.00049    0.00075
  5 Cu    0.00426    0.02738   -0.01858
  6 Cu   -0.00021   -0.00327   -0.01482
  7 Cu    0.00471    0.02367   -0.00012
  8 Cu   -0.00152   -0.00100   -0.00167
  9 Cu   -0.00192   -0.00021    0.00088
 10 Cu   -0.00042   -0.00008    0.00048
 11 Cu    0.00045   -0.00036    0.00183
 12 Cu   -0.00133    0.00038    0.00141
 13 Cu   -0.00267    0.00080    0.00340
 14 Cu   -0.00176    0.00162   -0.00365
 15 Cu   -0.00251   -0.00136   -0.00150
 16 Cu   -0.00286    0.00416    0.04810
 17 Cu    0.00277    0.00661    0.03966
 18 Cu   -0.00024    0.00304    0.04742
 19 Cu    0.00571   -0.00129    0.04314
 20 Cu   -0.00220    0.00094   -0.01436
 21 Cu   -0.00735    0.02390   -0.01175
 22 Cu   -0.00688    0.01897   -0.01264
 23 Cu   -0.00084    0.00134   -0.00029
 24 Cu   -0.00163   -0.00052   -0.00015
 25 Cu   -0.00070    0.00074   -0.00058
 26 Cu   -0.00061    0.00100   -0.00078
 27 Cu   -0.00089   -0.00008    0.00094
 28 Cu   -0.00199    0.00063    0.00013
 29 Cu   -0.00191    0.00107    0.00173
 30 Cu    0.00701    0.00107    0.04630
 31 Cu   -0.00345   -0.00704    0.03267
 32 Cu   -0.00999    0.03545    0.05925
 33 Cu   -0.00325    0.01235   -0.03053
 34 Cu   -0.00053   -0.00009   -0.00047
 35 Cu   -0.00091    0.00049   -0.00114
 36 Cu   -0.00084   -0.00012    0.00226
 37 Cu   -0.00136    0.00026    0.00156
 38 Cu    0.00470    0.00846    0.04292
 39 Cu   -0.00711   -0.00004    0.04405
 40 Cu   -0.00519    0.01383   -0.02717
 41 Cu    0.00672   -0.01769    0.00128
 42 Cu    0.01609    0.02058   -0.02730
 43 Cu   -0.00101    0.00088   -0.00054
 44 Cu    0.00003   -0.00039    0.00006
 45 Cu   -0.00142   -0.00035    0.00030
 46 Cu   -0.00072    0.00057    0.00211
 47 Cu   -0.00046   -0.00038    0.00076
 48 H     0.00582   -0.00161   -0.00132
 49 H     0.00842    0.00495    0.01499
 50 H    -0.00198   -0.00228   -0.00022
 51 H     0.01899   -0.00908   -0.00029
 52 H     0.01575   -0.00344   -0.00051
 53 H     0.02143   -0.00348   -0.00657
 54 H     0.02359    0.00182   -0.00439
 55 H     0.00489   -0.00481    0.00036
 56 H     0.01052   -0.00235    0.00411
 57 H    -0.00672   -0.00113    0.00374
 58 H    -0.00488   -0.01378    0.00118
 59 H    -0.00251   -0.00050    0.00043
 60 H    -0.00413    0.00029    0.00678
 61 H     0.00235    0.00231   -0.00353
 62 H    -0.00319   -0.00275    0.00225
 63 H    -0.00621   -0.00004    0.00127
 64 H    -0.00912   -0.00089   -0.00293
 65 O    -0.00878    0.00836   -0.01815
 66 O     0.00469   -0.01234    0.00387
 67 O    -0.00412   -0.00836    0.00523
 68 O     0.00467    0.00687   -0.03292
 69 O    -0.00002   -0.01515   -0.01141
 70 O     0.00724   -0.00141   -0.01078
 71 O     0.00046    0.00037    0.02247
 72 O    -0.00076   -0.00805   -0.01069

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174796    1.506130   14.205868    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450787    3.721275   14.195745    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736170    1.503333   14.209084    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019855    3.719528   14.201354    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313615    4.480500   16.296112    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991700    2.286730   16.406008    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735492    4.452239   16.354281    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452803    2.262787   16.345004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734083    5.932887   14.215516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020157    8.175032   14.192771    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302140    5.945588   14.201028    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585990    8.178821   14.192658    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591443    6.712071   16.290350    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296103    8.944318   16.298546    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020136    6.709264   16.284456    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285683    1.506383   14.218722    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585463    3.719547   14.191610    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152288    4.481580   16.270330    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585865    2.250384   16.287176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165997    5.949321   14.191005    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449089    8.175264   14.186986    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732211    8.925818   16.276497    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444830    6.703038   16.283329    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164176    8.934282   16.277393    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281018    1.247744   20.081375    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170502    2.107316   19.051184    ( 0.0000,  0.0000,  0.0000)
  50 H      5.830792    2.139497   20.843476    ( 0.0000,  0.0000,  0.0000)
  51 H      2.908577    4.099599   19.565785    ( 0.0000,  0.0000,  0.0000)
  52 H      3.936922    3.530622   17.825145    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723968    3.569020   20.063987    ( 0.0000,  0.0000,  0.0000)
  54 H      0.913406    4.737447   19.042215    ( 0.0000,  0.0000,  0.0000)
  55 H      4.493398    1.306568   20.761266    ( 0.0000,  0.0000,  0.0000)
  56 H      4.255257    3.250577   19.969017    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421764    5.859745   20.834327    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688336    6.560822   20.952892    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813753    8.687800   20.054108    ( 0.0000,  0.0000,  0.0000)
  60 H      4.008097    8.763469   19.026530    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606014    7.866147   20.427056    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975490    8.492834   18.984885    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656953    5.579196   20.257529    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525296    7.135738   20.534477    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474463    2.128900   19.994094    ( 0.0000,  0.0000,  0.0000)
  66 O      3.891393    3.998747   19.327209    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097856    8.690156   19.948379    ( 0.0000,  0.0000,  0.0000)
  68 O      4.849695    2.207395   21.022885    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023016    6.721659   21.063661    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830848    8.703286   19.997969    ( 0.0000,  0.0000,  0.0000)
  71 O      1.229212    4.443493   19.935594    ( 0.0000,  0.0000,  0.0000)
  72 O      5.010206    6.310960   20.827427    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:03  -5.06   +inf  -265.998727    3             
iter:   2  05:55:06  -6.07  -3.86  -265.998378    3             
iter:   3  05:56:09  -6.56  -3.99  -265.998309    2             
iter:   4  05:57:12  -6.52  -4.14  -265.998231    3             
iter:   5  05:58:16  -6.21  -4.28  -265.998159    3             
iter:   6  05:59:19  -6.93  -4.44  -265.998144    2             
iter:   7  06:00:22  -6.36  -4.60  -265.998195    2             
iter:   8  06:01:25  -7.88  -4.75  -265.998188    2             

Converged after 8 iterations.

Dipole moment: (35.196822, 25.144868, -0.675350) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.554648
Potential:     +463.188132
External:        +0.000000
XC:            -122.296112
Entropy (-ST):   -0.549786
Local:          +10.939332
--------------------------
Free energy:   -266.273081
Extrapolated:  -265.998188

Fermi level: -2.87366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14714    0.23476
  0   295     -3.05821    0.21590
  0   296     -3.02736    0.20576
  0   297     -2.90364    0.14359

  1   294     -3.23333    0.24333
  1   295     -3.14821    0.23491
  1   296     -3.10607    0.22771
  1   297     -2.98454    0.18798



Forces in eV/Ang:
  0 Cu   -0.00139    0.00578    0.04465
  1 Cu    0.00537   -0.00389    0.04940
  2 Cu   -0.00515   -0.00270    0.04497
  3 Cu   -0.00026   -0.00302    0.05180
  4 Cu    0.00283    0.00062    0.00271
  5 Cu    0.00293    0.02697   -0.01865
  6 Cu    0.00058   -0.00321   -0.01447
  7 Cu    0.00583    0.02352    0.00028
  8 Cu   -0.00204   -0.00146   -0.00049
  9 Cu   -0.00107   -0.00029    0.00034
 10 Cu    0.00015   -0.00003    0.00212
 11 Cu    0.00042   -0.00034    0.00198
 12 Cu   -0.00090    0.00069    0.00321
 13 Cu   -0.00340    0.00037    0.00399
 14 Cu   -0.00180    0.00133   -0.00279
 15 Cu   -0.00195   -0.00180    0.00068
 16 Cu   -0.00190    0.00400    0.04853
 17 Cu    0.00288    0.00653    0.03979
 18 Cu   -0.00037    0.00378    0.04774
 19 Cu    0.00612   -0.00146    0.04432
 20 Cu   -0.00195    0.00097   -0.01502
 21 Cu   -0.00801    0.02406   -0.01052
 22 Cu   -0.00687    0.01887   -0.01337
 23 Cu   -0.00053    0.00034   -0.00132
 24 Cu   -0.00073    0.00058    0.00094
 25 Cu   -0.00021    0.00064    0.00075
 26 Cu   -0.00105    0.00060    0.00092
 27 Cu   -0.00168    0.00054    0.00492
 28 Cu   -0.00163    0.00059    0.00261
 29 Cu    0.00023    0.00134    0.00295
 30 Cu    0.00801    0.00122    0.04703
 31 Cu   -0.00337   -0.00707    0.03315
 32 Cu   -0.01001    0.03584    0.05811
 33 Cu   -0.00396    0.01275   -0.03094
 34 Cu   -0.00046   -0.00064    0.00145
 35 Cu   -0.00136    0.00030    0.00001
 36 Cu   -0.00111   -0.00016    0.00509
 37 Cu   -0.00135   -0.00035    0.00395
 38 Cu    0.00388    0.00822    0.04391
 39 Cu   -0.00761   -0.00025    0.04526
 40 Cu   -0.00535    0.01388   -0.02800
 41 Cu    0.00645   -0.01890    0.00120
 42 Cu    0.01654    0.02058   -0.02641
 43 Cu   -0.00168    0.00094    0.00020
 44 Cu   -0.00029    0.00046    0.00080
 45 Cu   -0.00082    0.00119    0.00356
 46 Cu   -0.00173    0.00068    0.00370
 47 Cu   -0.00138   -0.00025    0.00364
 48 H     0.00201    0.00693   -0.00371
 49 H    -0.00348    0.00486   -0.01571
 50 H     0.00804    0.00119   -0.00673
 51 H     0.01926   -0.00902    0.00031
 52 H     0.01613   -0.00571   -0.00748
 53 H     0.02062   -0.00444   -0.00694
 54 H     0.02622   -0.00121    0.00544
 55 H     0.00328   -0.00247   -0.00357
 56 H     0.01676   -0.00933    0.00623
 57 H     0.00146   -0.01697   -0.00105
 58 H    -0.00151   -0.01344    0.00031
 59 H     0.00446   -0.00172   -0.00010
 60 H     0.00181    0.00268   -0.01954
 61 H     0.00123    0.00027   -0.00284
 62 H    -0.00384   -0.00322   -0.00066
 63 H    -0.01423   -0.01882   -0.01259
 64 H    -0.00187   -0.01197    0.00046
 65 O     0.01461   -0.00340    0.02075
 66 O     0.00177   -0.00594   -0.00180
 67 O    -0.00228   -0.00525    0.00691
 68 O    -0.00546   -0.00148   -0.01468
 69 O    -0.01435    0.00141   -0.00324
 70 O    -0.00798   -0.00473    0.02229
 71 O    -0.00221    0.00323    0.00884
 72 O     0.00086    0.02371    0.00115

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174732    1.506198   14.205706    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450768    3.721330   14.196070    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736089    1.503416   14.209207    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019648    3.719559   14.201693    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313487    4.480599   16.296269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991324    2.286883   16.406762    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735289    4.452306   16.354859    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452563    2.262636   16.345156    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733970    5.932801   14.215763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020016    8.175005   14.192672    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302000    5.945606   14.201011    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585879    8.178952   14.192522    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591243    6.712230   16.290405    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295891    8.944413   16.298439    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020042    6.709425   16.284617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285434    1.506500   14.218672    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585281    3.719659   14.191460    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.152045    4.481643   16.270501    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585704    2.250422   16.287025    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165883    5.949338   14.190934    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449000    8.175208   14.186898    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732042    8.925787   16.276344    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444546    6.703076   16.283535    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163993    8.934259   16.277388    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280711    1.248048   20.081186    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171449    2.107636   19.050177    ( 0.0000,  0.0000,  0.0000)
  50 H      5.831888    2.137926   20.845213    ( 0.0000,  0.0000,  0.0000)
  51 H      2.910385    4.099469   19.565955    ( 0.0000,  0.0000,  0.0000)
  52 H      3.939416    3.529047   17.823608    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726160    3.568708   20.063599    ( 0.0000,  0.0000,  0.0000)
  54 H      0.917828    4.737488   19.042570    ( 0.0000,  0.0000,  0.0000)
  55 H      4.494550    1.305403   20.762748    ( 0.0000,  0.0000,  0.0000)
  56 H      4.256343    3.251063   19.969293    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421280    5.858067   20.834689    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687645    6.558784   20.953017    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813777    8.688207   20.053839    ( 0.0000,  0.0000,  0.0000)
  60 H      4.007310    8.763324   19.025407    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605998    7.865873   20.426966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.975102    8.492283   18.985182    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655262    5.578281   20.257149    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524031    7.134885   20.534162    ( 0.0000,  0.0000,  0.0000)
  65 O      7.474750    2.129250   19.993509    ( 0.0000,  0.0000,  0.0000)
  66 O      3.892760    3.998955   19.327464    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097425    8.689664   19.948783    ( 0.0000,  0.0000,  0.0000)
  68 O      4.850435    2.206863   21.021948    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023907    6.720116   21.063016    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830665    8.703048   19.997395    ( 0.0000,  0.0000,  0.0000)
  71 O      1.231214    4.443255   19.936774    ( 0.0000,  0.0000,  0.0000)
  72 O      5.008835    6.310543   20.827230    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:13  -4.81   +inf  -266.000333    3             
iter:   2  06:06:17  -5.33  -3.58  -265.999753    3             
iter:   3  06:07:20  -6.08  -3.69  -265.998693    2             
iter:   4  06:08:23  -5.76  -4.10  -265.998567    3             
iter:   5  06:09:26  -5.95  -4.28  -265.998682    2             
iter:   6  06:10:29  -6.80  -4.39  -265.998564    2             
iter:   7  06:11:33  -6.09  -4.61  -265.998518    2             
iter:   8  06:12:36  -7.38  -4.77  -265.998519    2             
iter:   9  06:13:39  -6.83  -4.84  -265.998500    2             
iter:  10  06:14:42  -8.42  -5.11  -265.998501    2             

Converged after 10 iterations.

Dipole moment: (35.283958, 25.143881, -0.675973) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.397362
Potential:     +463.054740
External:        +0.000000
XC:            -122.316627
Entropy (-ST):   -0.549819
Local:          +10.935657
--------------------------
Free energy:   -266.273410
Extrapolated:  -265.998501

Fermi level: -2.87503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14857    0.23477
  0   295     -3.05956    0.21589
  0   296     -3.02860    0.20571
  0   297     -2.90500    0.14359

  1   294     -3.23505    0.24335
  1   295     -3.14954    0.23491
  1   296     -3.10741    0.22771
  1   297     -2.98590    0.18797



Forces in eV/Ang:
  0 Cu   -0.00146    0.00605    0.04293
  1 Cu    0.00483   -0.00382    0.04816
  2 Cu   -0.00479   -0.00289    0.04296
  3 Cu    0.00034   -0.00302    0.05018
  4 Cu    0.00287    0.00033    0.00159
  5 Cu    0.00374    0.02732   -0.01980
  6 Cu   -0.00036   -0.00290   -0.01566
  7 Cu    0.00513    0.02377   -0.00121
  8 Cu   -0.00205   -0.00131   -0.00058
  9 Cu   -0.00281   -0.00046   -0.00131
 10 Cu   -0.00041   -0.00040    0.00000
 11 Cu    0.00156   -0.00033   -0.00010
 12 Cu   -0.00184    0.00032   -0.00012
 13 Cu   -0.00359    0.00259    0.00304
 14 Cu   -0.00118    0.00169   -0.00631
 15 Cu   -0.00247   -0.00088   -0.00242
 16 Cu   -0.00228    0.00406    0.04691
 17 Cu    0.00286    0.00645    0.03844
 18 Cu   -0.00033    0.00339    0.04623
 19 Cu    0.00605   -0.00154    0.04215
 20 Cu   -0.00203    0.00078   -0.01589
 21 Cu   -0.00776    0.02373   -0.01158
 22 Cu   -0.00706    0.01918   -0.01439
 23 Cu   -0.00070    0.00132   -0.00138
 24 Cu   -0.00060    0.00013    0.00009
 25 Cu   -0.00001    0.00100    0.00041
 26 Cu   -0.00081    0.00002    0.00031
 27 Cu   -0.00114   -0.00022   -0.00028
 28 Cu   -0.00168    0.00114   -0.00046
 29 Cu   -0.00155    0.00029    0.00032
 30 Cu    0.00773    0.00111    0.04522
 31 Cu   -0.00344   -0.00695    0.03139
 32 Cu   -0.01035    0.03596    0.05749
 33 Cu   -0.00340    0.01317   -0.03142
 34 Cu    0.00010   -0.00043    0.00082
 35 Cu   -0.00076    0.00009    0.00028
 36 Cu   -0.00086   -0.00016    0.00049
 37 Cu   -0.00141    0.00006    0.00079
 38 Cu    0.00422    0.00839    0.04187
 39 Cu   -0.00752   -0.00029    0.04306
 40 Cu   -0.00560    0.01372   -0.02899
 41 Cu    0.00651   -0.01887    0.00052
 42 Cu    0.01623    0.02025   -0.02731
 43 Cu   -0.00177    0.00108    0.00030
 44 Cu   -0.00076    0.00043    0.00023
 45 Cu   -0.00137    0.00045    0.00175
 46 Cu   -0.00050    0.00004    0.00071
 47 Cu   -0.00097    0.00029    0.00010
 48 H     0.00494    0.00321   -0.00316
 49 H    -0.00377    0.00519   -0.00542
 50 H     0.00633    0.00675   -0.01299
 51 H     0.00487   -0.00746    0.00528
 52 H     0.01644   -0.00870   -0.01684
 53 H     0.01419   -0.00835   -0.00530
 54 H     0.02144   -0.00176    0.00954
 55 H    -0.00165   -0.00373   -0.01057
 56 H     0.01990   -0.01349    0.00572
 57 H     0.00054   -0.01255   -0.00099
 58 H    -0.00619   -0.01111   -0.00152
 59 H     0.00009   -0.00373    0.00197
 60 H     0.00074    0.00234    0.00079
 61 H    -0.00214   -0.00393    0.00027
 62 H    -0.00295   -0.00167    0.00465
 63 H    -0.00449   -0.00351    0.00043
 64 H    -0.00604    0.00005   -0.00322
 65 O     0.01155   -0.00226    0.01346
 66 O     0.01567   -0.00040    0.00458
 67 O     0.00247    0.00105   -0.00246
 68 O    -0.00054   -0.00002   -0.00033
 69 O    -0.00434   -0.00179    0.00026
 70 O    -0.00026   -0.00284    0.00196
 71 O    -0.00191    0.00963    0.00788
 72 O    -0.00060   -0.01091   -0.00921

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174593    1.506220   14.205516    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450660    3.721368   14.196352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735995    1.503486   14.209331    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019490    3.719576   14.202030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313290    4.480698   16.296432    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990848    2.287096   16.407569    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735045    4.452417   16.355181    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.452230    2.262442   16.345198    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733833    5.932765   14.215953    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019855    8.174980   14.192577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301860    5.945652   14.201008    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585741    8.179083   14.192398    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591007    6.712372   16.290458    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295628    8.944535   16.298324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019895    6.709587   16.284793    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.285195    1.506597   14.218635    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585074    3.719775   14.191319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151782    4.481692   16.270700    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585495    2.250459   16.286908    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165712    5.949387   14.190872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448887    8.175162   14.186820    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731828    8.925772   16.276257    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444245    6.703111   16.283773    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163774    8.934237   16.277393    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280543    1.248458   20.080902    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172307    2.108128   19.048982    ( 0.0000,  0.0000,  0.0000)
  50 H      5.833169    2.136598   20.846501    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912317    4.099059   19.566184    ( 0.0000,  0.0000,  0.0000)
  52 H      3.942414    3.527479   17.822148    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728839    3.568132   20.063034    ( 0.0000,  0.0000,  0.0000)
  54 H      0.922975    4.737471   19.043211    ( 0.0000,  0.0000,  0.0000)
  55 H      4.495625    1.304149   20.763860    ( 0.0000,  0.0000,  0.0000)
  56 H      4.258102    3.250979   19.969718    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420811    5.855979   20.835017    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686764    6.556377   20.953095    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813807    8.688504   20.053628    ( 0.0000,  0.0000,  0.0000)
  60 H      4.006545    8.763249   19.024300    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605929    7.865495   20.426872    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974625    8.491690   18.985619    ( 0.0000,  0.0000,  0.0000)
  63 H      4.653449    5.577296   20.256748    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522566    7.134050   20.533737    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475378    2.129535   19.993342    ( 0.0000,  0.0000,  0.0000)
  66 O      3.894594    3.999014   19.327729    ( 0.0000,  0.0000,  0.0000)
  67 O      1.097071    8.689210   19.949114    ( 0.0000,  0.0000,  0.0000)
  68 O      4.851122    2.206402   21.020854    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024938    6.718488   21.062382    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830480    8.702742   19.996884    ( 0.0000,  0.0000,  0.0000)
  71 O      1.233239    4.443291   19.938182    ( 0.0000,  0.0000,  0.0000)
  72 O      5.007410    6.309801   20.826766    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:41  -4.98   +inf  -265.999242    3             
iter:   2  06:17:44  -5.91  -3.84  -265.999075    2             
iter:   3  06:18:47  -6.77  -3.92  -265.998930    2             
iter:   4  06:19:51  -6.06  -4.19  -265.998927    3             
iter:   5  06:20:54  -7.06  -4.35  -265.998858    2             
iter:   6  06:21:57  -7.08  -4.54  -265.998850    2             
iter:   7  06:23:00  -7.11  -4.72  -265.998871    2             
iter:   8  06:24:04  -8.30  -4.90  -265.998866    2             

Converged after 8 iterations.

Dipole moment: (35.386576, 25.140115, -0.678175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.509597
Potential:     +463.150893
External:        +0.000000
XC:            -122.297622
Entropy (-ST):   -0.549789
Local:          +10.932354
--------------------------
Free energy:   -266.273761
Extrapolated:  -265.998866

Fermi level: -2.87658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15011    0.23477
  0   295     -3.06107    0.21588
  0   296     -3.03005    0.20567
  0   297     -2.90652    0.14358

  1   294     -3.23680    0.24337
  1   295     -3.15106    0.23491
  1   296     -3.10899    0.22771
  1   297     -2.98756    0.18803



Forces in eV/Ang:
  0 Cu   -0.00147    0.00637    0.04424
  1 Cu    0.00392   -0.00392    0.04923
  2 Cu   -0.00384   -0.00279    0.04457
  3 Cu    0.00136   -0.00312    0.05138
  4 Cu    0.00272   -0.00019    0.00243
  5 Cu    0.00436    0.02722   -0.01925
  6 Cu   -0.00099   -0.00283   -0.01495
  7 Cu    0.00428    0.02376   -0.00078
  8 Cu   -0.00168   -0.00159    0.00049
  9 Cu   -0.00288   -0.00050   -0.00124
 10 Cu   -0.00049   -0.00109    0.00017
 11 Cu    0.00186   -0.00040   -0.00015
 12 Cu   -0.00159    0.00045    0.00046
 13 Cu   -0.00293    0.00277    0.00393
 14 Cu   -0.00143    0.00302   -0.00483
 15 Cu   -0.00278   -0.00049   -0.00229
 16 Cu   -0.00267    0.00409    0.04811
 17 Cu    0.00281    0.00621    0.03991
 18 Cu   -0.00023    0.00298    0.04695
 19 Cu    0.00575   -0.00160    0.04326
 20 Cu   -0.00219    0.00078   -0.01531
 21 Cu   -0.00769    0.02364   -0.01062
 22 Cu   -0.00731    0.01952   -0.01399
 23 Cu   -0.00077    0.00201    0.00003
 24 Cu   -0.00109    0.00030    0.00126
 25 Cu   -0.00002    0.00097    0.00159
 26 Cu   -0.00027   -0.00073    0.00113
 27 Cu   -0.00051   -0.00122   -0.00030
 28 Cu   -0.00236    0.00146   -0.00007
 29 Cu   -0.00309   -0.00030    0.00033
 30 Cu    0.00679    0.00119    0.04679
 31 Cu   -0.00352   -0.00656    0.03299
 32 Cu   -0.01040    0.03583    0.05810
 33 Cu   -0.00294    0.01328   -0.03068
 34 Cu    0.00007   -0.00030    0.00191
 35 Cu   -0.00067   -0.00023    0.00202
 36 Cu   -0.00083    0.00021    0.00064
 37 Cu   -0.00182    0.00066    0.00232
 38 Cu    0.00454    0.00844    0.04305
 39 Cu   -0.00717   -0.00023    0.04420
 40 Cu   -0.00557    0.01399   -0.02818
 41 Cu    0.00636   -0.01848    0.00120
 42 Cu    0.01613    0.02012   -0.02623
 43 Cu   -0.00138    0.00143    0.00196
 44 Cu   -0.00064    0.00058    0.00153
 45 Cu   -0.00166   -0.00019    0.00235
 46 Cu    0.00075   -0.00035    0.00041
 47 Cu    0.00016    0.00008   -0.00021
 48 H     0.01256   -0.00919   -0.00115
 49 H     0.00636    0.00697    0.03149
 50 H    -0.00389    0.01052   -0.01541
 51 H     0.00464   -0.00747    0.00766
 52 H     0.01698   -0.01074   -0.02392
 53 H     0.01149   -0.00677   -0.00352
 54 H     0.01596    0.00248   -0.00009
 55 H    -0.00280   -0.00024   -0.01468
 56 H     0.01970   -0.01158    0.00087
 57 H    -0.00702    0.00272    0.00221
 58 H    -0.00881   -0.00894   -0.00358
 59 H    -0.00538   -0.00507    0.00357
 60 H    -0.00139    0.00152    0.02225
 61 H    -0.00452   -0.00596    0.00226
 62 H    -0.00313   -0.00204    0.00253
 63 H    -0.00053    0.00196    0.00558
 64 H    -0.00507    0.00121   -0.00391
 65 O    -0.00758    0.00977   -0.02874
 66 O     0.01883   -0.00542    0.00837
 67 O     0.00426    0.00158   -0.00263
 68 O     0.01358   -0.00870    0.01155
 69 O     0.00773   -0.01915   -0.00095
 70 O     0.00848    0.00024   -0.01967
 71 O     0.00387    0.00136    0.01785
 72 O    -0.00301   -0.01917   -0.01211

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174377    1.506174   14.205326    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450444    3.721385   14.196581    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735883    1.503515   14.209462    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019396    3.719574   14.202361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313012    4.480791   16.296632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.990292    2.287361   16.408424    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734744    4.452612   16.355209    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451772    2.262198   16.345089    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733667    5.932817   14.216112    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019653    8.174961   14.192532    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301721    5.945729   14.201059    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585590    8.179183   14.192317    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590750    6.712454   16.290511    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295284    8.944692   16.298222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019632    6.709725   16.284990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284975    1.506671   14.218643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584845    3.719883   14.191250    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151503    4.481733   16.270947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585212    2.250513   16.286891    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165489    5.949483   14.190880    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448751    8.175132   14.186801    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731553    8.925757   16.276276    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443971    6.703125   16.284042    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163552    8.934204   16.277402    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280792    1.248564   20.080581    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173431    2.108886   19.048848    ( 0.0000,  0.0000,  0.0000)
  50 H      5.834287    2.135717   20.847148    ( 0.0000,  0.0000,  0.0000)
  51 H      2.914347    4.098289   19.566466    ( 0.0000,  0.0000,  0.0000)
  52 H      3.945978    3.526101   17.821061    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732006    3.567307   20.062320    ( 0.0000,  0.0000,  0.0000)
  54 H      0.928777    4.737534   19.043829    ( 0.0000,  0.0000,  0.0000)
  55 H      4.496541    1.302948   20.764370    ( 0.0000,  0.0000,  0.0000)
  56 H      4.260658    3.250187   19.970115    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420102    5.853949   20.835416    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685581    6.553621   20.953049    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813658    8.688630   20.053537    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005735    8.763223   19.023955    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605728    7.864946   20.426832    ( 0.0000,  0.0000,  0.0000)
  62 H      0.974047    8.491049   18.986135    ( 0.0000,  0.0000,  0.0000)
  63 H      4.651662    5.576462   20.256471    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520906    7.133294   20.533159    ( 0.0000,  0.0000,  0.0000)
  65 O      7.475714    2.130170   19.992189    ( 0.0000,  0.0000,  0.0000)
  66 O      3.897045    3.998613   19.328019    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096871    8.688825   19.949355    ( 0.0000,  0.0000,  0.0000)
  68 O      4.852203    2.205786   21.019874    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.025709    6.716145   21.061728    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830600    8.702482   19.995701    ( 0.0000,  0.0000,  0.0000)
  71 O      1.235552    4.443329   19.940172    ( 0.0000,  0.0000,  0.0000)
  72 O      5.005820    6.308418   20.825914    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:28:08  -4.90   +inf  -265.999662    3             
iter:   2  06:29:11  -6.17  -3.88  -265.999452    3             
iter:   3  06:30:14  -6.52  -4.01  -265.999428    2             
iter:   4  06:31:17  -6.37  -4.09  -265.999370    3             
iter:   5  06:32:21  -6.53  -4.15  -265.999278    2             
iter:   6  06:33:24  -6.65  -4.46  -265.999265    2             
iter:   7  06:34:27  -6.67  -4.55  -265.999300    2             
iter:   8  06:35:31  -7.54  -4.72  -265.999281    2             

Converged after 8 iterations.

Dipole moment: (35.473160, 25.133199, -0.678542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.512712
Potential:     +463.159095
External:        +0.000000
XC:            -122.305295
Entropy (-ST):   -0.549780
Local:          +10.934521
--------------------------
Free energy:   -266.274171
Extrapolated:  -265.999281

Fermi level: -2.87707

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15070    0.23478
  0   295     -3.06162    0.21590
  0   296     -3.03043    0.20563
  0   297     -2.90696    0.14355

  1   294     -3.23753    0.24338
  1   295     -3.15155    0.23490
  1   296     -3.10959    0.22774
  1   297     -2.98806    0.18803



Forces in eV/Ang:
  0 Cu   -0.00167    0.00567    0.04327
  1 Cu    0.00575   -0.00398    0.04894
  2 Cu   -0.00549   -0.00302    0.04258
  3 Cu   -0.00066   -0.00321    0.05071
  4 Cu    0.00285    0.00156    0.00508
  5 Cu    0.00396    0.02750   -0.01939
  6 Cu   -0.00171   -0.00267   -0.01443
  7 Cu    0.00505    0.02420   -0.00030
  8 Cu   -0.00183   -0.00061    0.00379
  9 Cu   -0.00221   -0.00028   -0.00269
 10 Cu   -0.00013   -0.00031    0.00036
 11 Cu    0.00093   -0.00016   -0.00296
 12 Cu    0.00085    0.00064    0.00100
 13 Cu   -0.00199    0.00129    0.00361
 14 Cu   -0.00183    0.00045   -0.00254
 15 Cu   -0.00449   -0.00102   -0.00070
 16 Cu   -0.00190    0.00396    0.04740
 17 Cu    0.00307    0.00704    0.03829
 18 Cu   -0.00055    0.00396    0.04768
 19 Cu    0.00612   -0.00125    0.04259
 20 Cu   -0.00258    0.00060   -0.01588
 21 Cu   -0.00908    0.02313   -0.00898
 22 Cu   -0.00726    0.01938   -0.01418
 23 Cu   -0.00054    0.00065   -0.00141
 24 Cu    0.00023    0.00081    0.00330
 25 Cu   -0.00064    0.00077    0.00299
 26 Cu   -0.00136   -0.00060    0.00449
 27 Cu   -0.00145    0.00102    0.00282
 28 Cu   -0.00041    0.00109    0.00213
 29 Cu    0.00005    0.00212    0.00007
 30 Cu    0.00866    0.00114    0.04495
 31 Cu   -0.00336   -0.00765    0.03104
 32 Cu   -0.01110    0.03630    0.05649
 33 Cu   -0.00275    0.01398   -0.03050
 34 Cu    0.00003   -0.00063    0.00434
 35 Cu   -0.00008   -0.00080    0.00418
 36 Cu   -0.00247   -0.00023    0.00205
 37 Cu   -0.00061   -0.00123    0.00166
 38 Cu    0.00411    0.00843    0.04218
 39 Cu   -0.00778    0.00001    0.04342
 40 Cu   -0.00542    0.01350   -0.02945
 41 Cu    0.00625   -0.02024    0.00146
 42 Cu    0.01713    0.01976   -0.02507
 43 Cu   -0.00062    0.00011    0.00311
 44 Cu   -0.00066    0.00089    0.00282
 45 Cu   -0.00037    0.00028    0.00208
 46 Cu   -0.00100    0.00073    0.00054
 47 Cu   -0.00293    0.00110    0.00258
 48 H     0.00365    0.00546   -0.00409
 49 H    -0.00956    0.00570   -0.01698
 50 H     0.00351    0.01028   -0.01978
 51 H     0.02084   -0.00986    0.00692
 52 H     0.01702   -0.01162   -0.02858
 53 H     0.00868   -0.00481   -0.00161
 54 H     0.01718    0.00120    0.00695
 55 H     0.00091    0.00860   -0.01617
 56 H     0.01575   -0.00641   -0.00456
 57 H     0.00175   -0.01331   -0.00278
 58 H     0.00520   -0.00503   -0.00392
 59 H     0.00692   -0.00601    0.00225
 60 H     0.00682    0.00424   -0.01876
 61 H    -0.00296   -0.00370    0.00219
 62 H    -0.00363   -0.00278   -0.00626
 63 H    -0.01056   -0.02131   -0.01235
 64 H     0.00598   -0.01519    0.00093
 65 O     0.02895   -0.00948    0.03462
 66 O     0.00360   -0.00644    0.01836
 67 O    -0.00110   -0.00402    0.00884
 68 O     0.00180   -0.02283    0.02817
 69 O    -0.01968    0.00074    0.00648
 70 O    -0.01678   -0.00267    0.03515
 71 O     0.01615   -0.00517    0.00012
 72 O    -0.00220    0.02538    0.00798

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.174054    1.506083   14.205261    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450128    3.721382   14.196688    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735763    1.503527   14.209607    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019342    3.719555   14.202570    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312728    4.480876   16.296902    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.989693    2.287608   16.409280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734357    4.452795   16.354928    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451089    2.261864   16.344836    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733474    5.932923   14.216161    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019458    8.174967   14.192627    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301559    5.945832   14.201229    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585380    8.179252   14.192425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590432    6.712543   16.290695    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294926    8.944866   16.298226    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019355    6.709925   16.285202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284782    1.506698   14.218789    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584615    3.719958   14.191350    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.151148    4.481737   16.271313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584889    2.250509   16.286972    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165236    5.949579   14.191016    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448588    8.175131   14.186907    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731260    8.925762   16.276418    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443659    6.703153   16.284360    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163199    8.934192   16.277535    ( 0.0000,  0.0000,  0.0000)
  48 H      0.281161    1.248907   20.080103    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174241    2.109911   19.047998    ( 0.0000,  0.0000,  0.0000)
  50 H      5.835496    2.135393   20.846823    ( 0.0000,  0.0000,  0.0000)
  51 H      2.917105    4.096963   19.566683    ( 0.0000,  0.0000,  0.0000)
  52 H      3.950176    3.525168   17.820755    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735661    3.566267   20.061498    ( 0.0000,  0.0000,  0.0000)
  54 H      0.935411    4.737637   19.044691    ( 0.0000,  0.0000,  0.0000)
  55 H      4.497394    1.302197   20.764078    ( 0.0000,  0.0000,  0.0000)
  56 H      4.264024    3.248652   19.970229    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419467    5.851336   20.835694    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684615    6.550605   20.952847    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813798    8.688521   20.053533    ( 0.0000,  0.0000,  0.0000)
  60 H      4.005209    8.763364   19.022855    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605449    7.864304   20.426842    ( 0.0000,  0.0000,  0.0000)
  62 H      0.973335    8.490335   18.986383    ( 0.0000,  0.0000,  0.0000)
  63 H      4.649529    5.574910   20.255589    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519459    7.131991   20.532588    ( 0.0000,  0.0000,  0.0000)
  65 O      7.477162    2.130443   19.992438    ( 0.0000,  0.0000,  0.0000)
  66 O      3.899578    3.997517   19.328612    ( 0.0000,  0.0000,  0.0000)
  67 O      1.096637    8.688303   19.949952    ( 0.0000,  0.0000,  0.0000)
  68 O      4.853235    2.204492   21.019575    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027275    6.713748   21.061355    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830067    8.702179   19.995942    ( 0.0000,  0.0000,  0.0000)
  71 O      1.238752    4.443090   19.942107    ( 0.0000,  0.0000,  0.0000)
  72 O      5.004051    6.308088   20.825433    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:39:36  -4.73   +inf  -266.001289    3             
iter:   2  06:40:39  -5.36  -3.59  -266.000885    2             
iter:   3  06:41:42  -6.16  -3.68  -265.999940    2             
iter:   4  06:42:45  -5.12  -4.08  -266.000344    2             
iter:   5  06:43:49  -6.26  -4.20  -265.999902    2             
iter:   6  06:44:52  -6.01  -4.30  -265.999775    2             
iter:   7  06:45:55  -7.16  -4.60  -265.999770    2             
iter:   8  06:46:58  -7.57  -4.79  -265.999761    2             

Converged after 8 iterations.

Dipole moment: (35.626448, 25.124011, -0.679756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.431255
Potential:     +463.070412
External:        +0.000000
XC:            -122.293197
Entropy (-ST):   -0.549814
Local:          +10.929186
--------------------------
Free energy:   -266.274668
Extrapolated:  -265.999761

Fermi level: -2.87845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15192    0.23476
  0   295     -3.06302    0.21591
  0   296     -3.03188    0.20566
  0   297     -2.90839    0.14358

  1   294     -3.23891    0.24338
  1   295     -3.15283    0.23489
  1   296     -3.11095    0.22773
  1   297     -2.98952    0.18806



Forces in eV/Ang:
  0 Cu   -0.00144    0.00610    0.04281
  1 Cu    0.00413   -0.00329    0.04801
  2 Cu   -0.00413   -0.00312    0.04319
  3 Cu    0.00129   -0.00243    0.05026
  4 Cu    0.00243    0.00073    0.00313
  5 Cu    0.00403    0.02767   -0.01952
  6 Cu   -0.00083   -0.00205   -0.01480
  7 Cu    0.00455    0.02420   -0.00104
  8 Cu   -0.00168   -0.00030    0.00013
  9 Cu   -0.00257   -0.00023   -0.00372
 10 Cu   -0.00081   -0.00027   -0.00163
 11 Cu    0.00132   -0.00009   -0.00395
 12 Cu   -0.00201   -0.00073   -0.00286
 13 Cu   -0.00392    0.00597    0.00216
 14 Cu    0.00007   -0.00276   -0.00157
 15 Cu   -0.00086    0.00227   -0.00504
 16 Cu   -0.00241    0.00436    0.04723
 17 Cu    0.00283    0.00560    0.03866
 18 Cu   -0.00024    0.00313    0.04577
 19 Cu    0.00610   -0.00229    0.04183
 20 Cu   -0.00200   -0.00001   -0.01555
 21 Cu   -0.00723    0.02314   -0.01039
 22 Cu   -0.00763    0.01934   -0.01414
 23 Cu   -0.00087    0.00061   -0.00156
 24 Cu    0.00007    0.00089    0.00001
 25 Cu    0.00043   -0.00013    0.00019
 26 Cu   -0.00007   -0.00137    0.00018
 27 Cu   -0.00006   -0.00109   -0.00415
 28 Cu   -0.00135    0.00168   -0.00306
 29 Cu   -0.00243   -0.00106   -0.00414
 30 Cu    0.00706    0.00092    0.04552
 31 Cu   -0.00363   -0.00594    0.03205
 32 Cu   -0.01106    0.03625    0.05762
 33 Cu   -0.00364    0.01450   -0.03055
 34 Cu    0.00061    0.00047    0.00094
 35 Cu   -0.00005   -0.00061    0.00123
 36 Cu   -0.00117   -0.00012   -0.00461
 37 Cu   -0.00215    0.00100   -0.00178
 38 Cu    0.00432    0.00880    0.04213
 39 Cu   -0.00751   -0.00090    0.04271
 40 Cu   -0.00638    0.01335   -0.02839
 41 Cu    0.00624   -0.01926    0.00085
 42 Cu    0.01524    0.01946   -0.02604
 43 Cu   -0.00106    0.00009    0.00090
 44 Cu   -0.00175    0.00101    0.00031
 45 Cu   -0.00139    0.00074   -0.00055
 46 Cu    0.00019   -0.00100   -0.00442
 47 Cu   -0.00100    0.00009   -0.00389
 48 H     0.01339   -0.01270   -0.00103
 49 H     0.00645    0.00626    0.03256
 50 H    -0.00157    0.00624   -0.01933
 51 H     0.01363   -0.01159    0.01450
 52 H     0.01740   -0.01018   -0.03416
 53 H     0.00754    0.00127    0.00150
 54 H     0.01420    0.00229    0.00875
 55 H    -0.00156   -0.00698   -0.02181
 56 H     0.00824   -0.00264   -0.00372
 57 H    -0.00639    0.00348    0.00135
 58 H    -0.00957   -0.00414   -0.00644
 59 H    -0.01420   -0.00721    0.00429
 60 H    -0.00315    0.00038    0.03867
 61 H    -0.00185   -0.00032    0.00244
 62 H    -0.00023    0.00139    0.01181
 63 H     0.00819    0.01511    0.01671
 64 H    -0.00912    0.01305   -0.00904
 65 O    -0.00286    0.01114   -0.02528
 66 O     0.02499   -0.00133    0.01803
 67 O    -0.00921   -0.01731   -0.01117
 68 O     0.01683   -0.00385    0.03589
 69 O     0.01286   -0.01680    0.00432
 70 O     0.01815    0.00509   -0.03384
 71 O     0.01947   -0.01244   -0.00465
 72 O    -0.00558   -0.05371   -0.01156

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH   H  H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173606    1.505949   14.205166    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449675    3.721357   14.196596    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735602    1.503519   14.209676    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019352    3.719517   14.202590    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312294    4.480877   16.297080    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988966    2.288032   16.410022    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733957    4.452803   16.354269    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450300    2.261565   16.344180    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733235    5.933099   14.216058    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019262    8.175004   14.192737    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301420    5.945921   14.201406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585160    8.179248   14.192554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590107    6.712534   16.290710    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294512    8.945078   16.298121    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018944    6.710042   16.285240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284658    1.506715   14.218928    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584386    3.720004   14.191513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150771    4.481698   16.271519    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584442    2.250539   16.287015    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164925    5.949672   14.191197    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448342    8.175167   14.187044    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730896    8.925816   16.276590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443358    6.703115   16.284508    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162779    8.934153   16.277516    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282119    1.248689   20.079589    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175442    2.111284   19.048613    ( 0.0000,  0.0000,  0.0000)
  50 H      5.836556    2.135585   20.845332    ( 0.0000,  0.0000,  0.0000)
  51 H      2.920339    4.094858   19.567071    ( 0.0000,  0.0000,  0.0000)
  52 H      3.955098    3.525105   17.821687    ( 0.0000,  0.0000,  0.0000)
  53 H      0.739868    3.565252   20.060681    ( 0.0000,  0.0000,  0.0000)
  54 H      0.942895    4.737835   19.045910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.498027    1.301285   20.762541    ( 0.0000,  0.0000,  0.0000)
  56 H      4.268035    3.246294   19.970016    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418545    5.848808   20.836018    ( 0.0000,  0.0000,  0.0000)
  58 H      6.683221    6.547315   20.952343    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813297    8.688083   20.053726    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004558    8.763521   19.023546    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605142    7.863728   20.426911    ( 0.0000,  0.0000,  0.0000)
  62 H      0.972631    8.489739   18.987154    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647890    5.574259   20.255324    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517557    7.131384   20.531555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.478417    2.131256   19.991549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.903177    3.995717   19.329403    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095992    8.687009   19.950032    ( 0.0000,  0.0000,  0.0000)
  68 O      4.854873    2.203362   21.020309    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028257    6.710455   21.061219    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830404    8.702201   19.994646    ( 0.0000,  0.0000,  0.0000)
  71 O      1.243207    4.442166   19.943725    ( 0.0000,  0.0000,  0.0000)
  72 O      5.001896    6.305323   20.824489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:52:08  -4.53   +inf  -266.005522    3             
iter:   2  06:53:12  -4.80  -3.33  -266.003643    3             
iter:   3  06:54:15  -5.61  -3.43  -266.000735    2             
iter:   4  06:55:18  -6.00  -3.91  -266.000493    3             
iter:   5  06:56:21  -6.01  -4.09  -266.000366    3             
iter:   6  06:57:25  -6.61  -4.03  -266.000279    2             
iter:   7  06:58:28  -6.19  -4.31  -266.000370    2             
iter:   8  06:59:31  -7.33  -4.53  -266.000385    2             
iter:   9  07:00:34  -6.63  -4.46  -266.000321    2             
iter:  10  07:01:38  -7.96  -4.81  -266.000326    2             

Converged after 10 iterations.

Dipole moment: (35.741141, 25.109637, -0.681642) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.468179
Potential:     +463.120598
External:        +0.000000
XC:            -122.314151
Entropy (-ST):   -0.549782
Local:          +10.936296
--------------------------
Free energy:   -266.275217
Extrapolated:  -266.000326

Fermi level: -2.87918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15278    0.23478
  0   295     -3.06376    0.21591
  0   296     -3.03256    0.20564
  0   297     -2.90906    0.14353

  1   294     -3.23950    0.24337
  1   295     -3.15362    0.23490
  1   296     -3.11179    0.22775
  1   297     -2.99032    0.18809



Forces in eV/Ang:
  0 Cu   -0.00152    0.00620    0.04428
  1 Cu    0.00426   -0.00366    0.04940
  2 Cu   -0.00408   -0.00301    0.04449
  3 Cu    0.00120   -0.00287    0.05155
  4 Cu    0.00238    0.00053    0.00499
  5 Cu    0.00412    0.02731   -0.01789
  6 Cu   -0.00123   -0.00269   -0.01330
  7 Cu    0.00438    0.02404    0.00068
  8 Cu   -0.00095   -0.00026    0.00076
  9 Cu   -0.00086    0.00004   -0.00256
 10 Cu   -0.00099   -0.00013   -0.00081
 11 Cu   -0.00059    0.00025   -0.00299
 12 Cu   -0.00284   -0.00070    0.00264
 13 Cu   -0.00255    0.00447    0.00792
 14 Cu    0.00144   -0.00270    0.00800
 15 Cu   -0.00167    0.00017    0.00044
 16 Cu   -0.00256    0.00413    0.04846
 17 Cu    0.00287    0.00615    0.03990
 18 Cu   -0.00026    0.00323    0.04737
 19 Cu    0.00584   -0.00187    0.04328
 20 Cu   -0.00238    0.00045   -0.01398
 21 Cu   -0.00773    0.02340   -0.00839
 22 Cu   -0.00773    0.01950   -0.01235
 23 Cu   -0.00086   -0.00004   -0.00090
 24 Cu   -0.00043    0.00087    0.00055
 25 Cu   -0.00048   -0.00035    0.00072
 26 Cu   -0.00027   -0.00104    0.00062
 27 Cu   -0.00082    0.00015    0.00249
 28 Cu   -0.00174    0.00128    0.00448
 29 Cu   -0.00219   -0.00058    0.00230
 30 Cu    0.00711    0.00113    0.04675
 31 Cu   -0.00367   -0.00650    0.03326
 32 Cu   -0.01145    0.03583    0.05834
 33 Cu   -0.00371    0.01406   -0.02920
 34 Cu   -0.00039    0.00025    0.00133
 35 Cu    0.00000   -0.00059    0.00200
 36 Cu   -0.00141    0.00023   -0.00020
 37 Cu   -0.00259    0.00017    0.00371
 38 Cu    0.00449    0.00865    0.04338
 39 Cu   -0.00727   -0.00044    0.04422
 40 Cu   -0.00617    0.01380   -0.02684
 41 Cu    0.00595   -0.01877    0.00221
 42 Cu    0.01535    0.01987   -0.02412
 43 Cu   -0.00013   -0.00027    0.00119
 44 Cu   -0.00120    0.00102    0.00096
 45 Cu   -0.00148    0.00068    0.00455
 46 Cu    0.00039    0.00019    0.00164
 47 Cu   -0.00105   -0.00005    0.00284
 48 H    -0.00262    0.01004   -0.00361
 49 H    -0.01113    0.00301   -0.02522
 50 H     0.00970   -0.00140   -0.01747
 51 H     0.02000   -0.01474    0.01690
 52 H     0.01641   -0.00635   -0.03113
 53 H     0.00244    0.00161    0.00346
 54 H     0.00523    0.00489   -0.00003
 55 H     0.01301    0.01527   -0.01256
 56 H     0.00173   -0.00342    0.00565
 57 H     0.00708   -0.01872   -0.00414
 58 H     0.00740   -0.00063   -0.00388
 59 H     0.01899   -0.00659    0.00081
 60 H     0.01291    0.00531   -0.05128
 61 H    -0.00463   -0.00733    0.00450
 62 H    -0.00425   -0.00672   -0.02188
 63 H    -0.02121   -0.05133   -0.03494
 64 H     0.02573   -0.04170    0.01083
 65 O     0.03241   -0.01701    0.04523
 66 O     0.01968    0.00412   -0.00842
 67 O     0.00443    0.00310    0.02541
 68 O    -0.00690   -0.03225    0.02374
 69 O    -0.02030    0.00856    0.00789
 70 O    -0.03679   -0.00408    0.07663
 71 O     0.03220   -0.01457    0.00170
 72 O    -0.00328    0.08372    0.02866

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173063    1.505773   14.205074    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449160    3.721323   14.196350    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735387    1.503497   14.209703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019336    3.719478   14.202451    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311659    4.480795   16.297430    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988156    2.288591   16.410966    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733613    4.452626   16.353729    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449364    2.261209   16.343385    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732945    5.933314   14.215833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019040    8.175076   14.192888    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301261    5.945987   14.201617    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584919    8.179180   14.192729    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589735    6.712488   16.290874    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294013    8.945321   16.298274    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018401    6.710097   16.285408    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284550    1.506715   14.219089    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584160    3.720020   14.191783    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150352    4.481636   16.271765    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583841    2.250566   16.287289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164599    5.949745   14.191444    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448034    8.175247   14.187247    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730452    8.925918   16.277046    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443079    6.703068   16.284774    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162285    8.934081   16.277669    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282917    1.249006   20.078902    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176165    2.112869   19.047907    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838046    2.135923   20.842684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924457    4.091770   19.567853    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960783    3.525992   17.823715    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744400    3.564284   20.059975    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950841    4.738276   19.047081    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499192    1.301308   20.760137    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272391    3.243100   19.969946    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417990    5.845250   20.836120    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682216    6.543906   20.951637    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813777    8.687313   20.053959    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004589    8.763952   19.021628    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604654    7.862853   20.427159    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971728    8.488848   18.986786    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645272    5.571177   20.253127    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516938    7.128734   20.531032    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481274    2.131229   19.992996    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907704    3.993514   19.329156    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095582    8.685896   19.951408    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856001    2.200909   21.021673    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.030281    6.707474   21.061522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.828894    8.702100   19.997286    ( 0.0000,  0.0000,  0.0000)
  71 O      1.249649    4.440392   19.945339    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999451    6.306870   20.825074    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:06:51  -4.26   +inf  -266.009562    3             
iter:   2  07:07:54  -4.49  -3.17  -266.007374    3             
iter:   3  07:08:57  -5.34  -3.27  -266.000826    2             
iter:   4  07:10:01  -5.56  -3.75  -266.000527    3             
iter:   5  07:11:04  -5.91  -3.90  -266.000684    2             
iter:   6  07:12:07  -6.42  -3.86  -266.000449    2             
iter:   7  07:13:10  -6.20  -4.15  -266.000270    2             
iter:   8  07:14:14  -7.06  -4.40  -266.000267    2             
iter:   9  07:15:17  -6.74  -4.31  -266.000310    2             
iter:  10  07:16:20  -7.59  -4.75  -266.000287    2             

Converged after 10 iterations.

Dipole moment: (35.942721, 25.094762, -0.684897) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.880270
Potential:     +463.424694
External:        +0.000000
XC:            -122.196031
Entropy (-ST):   -0.549872
Local:          +10.926256
--------------------------
Free energy:   -266.275223
Extrapolated:  -266.000287

Fermi level: -2.88238

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15606    0.23479
  0   295     -3.06719    0.21598
  0   296     -3.03598    0.20572
  0   297     -2.91235    0.14360

  1   294     -3.24244    0.24335
  1   295     -3.15682    0.23490
  1   296     -3.11512    0.22778
  1   297     -2.99336    0.18802



Forces in eV/Ang:
  0 Cu   -0.00165    0.00619    0.04188
  1 Cu    0.00439   -0.00386    0.04705
  2 Cu   -0.00418   -0.00296    0.04177
  3 Cu    0.00104   -0.00312    0.04910
  4 Cu    0.00222    0.00050    0.00287
  5 Cu    0.00417    0.02722   -0.01968
  6 Cu   -0.00133   -0.00314   -0.01520
  7 Cu    0.00419    0.02412   -0.00094
  8 Cu   -0.00010    0.00005    0.00134
  9 Cu    0.00142    0.00040   -0.00014
 10 Cu   -0.00077    0.00037    0.00034
 11 Cu   -0.00259    0.00039   -0.00149
 12 Cu   -0.00383    0.00002   -0.00306
 13 Cu   -0.00330    0.00591    0.00114
 14 Cu    0.00081   -0.00441    0.00670
 15 Cu   -0.00072    0.00291   -0.00546
 16 Cu   -0.00257    0.00396    0.04604
 17 Cu    0.00298    0.00650    0.03722
 18 Cu   -0.00035    0.00325    0.04514
 19 Cu    0.00568   -0.00162    0.04091
 20 Cu   -0.00286    0.00070   -0.01565
 21 Cu   -0.00816    0.02357   -0.01024
 22 Cu   -0.00778    0.01944   -0.01374
 23 Cu   -0.00072   -0.00123    0.00072
 24 Cu   -0.00074    0.00083    0.00088
 25 Cu   -0.00139   -0.00061    0.00153
 26 Cu   -0.00055   -0.00057    0.00108
 27 Cu   -0.00098   -0.00047   -0.00422
 28 Cu   -0.00086    0.00001   -0.00331
 29 Cu   -0.00100   -0.00276   -0.00481
 30 Cu    0.00737    0.00126    0.04404
 31 Cu   -0.00363   -0.00692    0.03069
 32 Cu   -0.01185    0.03555    0.05591
 33 Cu   -0.00399    0.01381   -0.03138
 34 Cu   -0.00158    0.00016    0.00138
 35 Cu   -0.00027   -0.00052    0.00192
 36 Cu    0.00048    0.00035   -0.00595
 37 Cu   -0.00166    0.00088   -0.00259
 38 Cu    0.00463    0.00850    0.04085
 39 Cu   -0.00722   -0.00019    0.04181
 40 Cu   -0.00599    0.01399   -0.02852
 41 Cu    0.00566   -0.01827    0.00045
 42 Cu    0.01528    0.02008   -0.02608
 43 Cu    0.00098   -0.00050    0.00139
 44 Cu   -0.00055    0.00086    0.00101
 45 Cu   -0.00126    0.00141   -0.00292
 46 Cu   -0.00059   -0.00260   -0.00553
 47 Cu   -0.00213   -0.00043   -0.00441
 48 H     0.02190   -0.03420    0.00637
 49 H     0.02633    0.00356    0.07997
 50 H    -0.02089   -0.00893   -0.00350
 51 H     0.02927   -0.01301    0.01190
 52 H     0.01581   -0.00186   -0.02605
 53 H     0.00385   -0.00149    0.00827
 54 H     0.01322   -0.00197    0.02207
 55 H    -0.00296   -0.03678   -0.01853
 56 H    -0.00044    0.00273    0.00708
 57 H    -0.01469    0.02754    0.01013
 58 H    -0.01791    0.00034   -0.00360
 59 H    -0.05023   -0.00656    0.01023
 60 H    -0.02396   -0.00847    0.14787
 61 H    -0.00621   -0.00840    0.00625
 62 H     0.00487    0.00536    0.04957
 63 H     0.05303    0.10223    0.08588
 64 H    -0.04904    0.08750   -0.03096
 65 O    -0.04189    0.03347   -0.08231
 66 O     0.01562    0.00164   -0.00086
 67 O    -0.01019   -0.01381   -0.05635
 68 O     0.04560    0.02817    0.01147
 69 O     0.03892   -0.04288   -0.00664
 70 O     0.07759    0.01733   -0.16022
 71 O     0.02658   -0.00324   -0.02769
 72 O    -0.00305   -0.22721   -0.05475

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173056    1.505769   14.205083    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449173    3.721325   14.196345    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735379    1.503499   14.209706    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019310    3.719480   14.202435    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311613    4.480788   16.297405    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988131    2.288637   16.410946    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733619    4.452574   16.353755    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449349    2.261230   16.343307    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732937    5.933307   14.215829    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019032    8.175083   14.192899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301248    5.945980   14.201632    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584913    8.179173   14.192742    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589725    6.712477   16.290834    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294006    8.945315   16.298245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018388    6.710064   16.285362    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284540    1.506712   14.219096    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584159    3.720014   14.191803    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150362    4.481634   16.271712    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583821    2.250573   16.287269    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164608    5.949739   14.191458    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448028    8.175254   14.187260    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730439    8.925934   16.277024    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443074    6.703039   16.284722    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162261    8.934072   16.277628    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283134    1.248661   20.078970    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176445    2.112912   19.048715    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837822    2.135865   20.842610    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924729    4.091607   19.567902    ( 0.0000,  0.0000,  0.0000)
  52 H      3.960923    3.526169   17.823862    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744462    3.564264   20.060050    ( 0.0000,  0.0000,  0.0000)
  54 H      0.950993    4.738255   19.047298    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499141    1.300959   20.759916    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272419    3.243032   19.969997    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417844    5.845522   20.836221    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682039    6.543901   20.951600    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813269    8.687248   20.054062    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004349    8.763866   19.023134    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604600    7.862779   20.427214    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971782    8.488911   18.987287    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645829    5.572249   20.253981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516438    7.129640   20.530712    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480837    2.131573   19.992164    ( 0.0000,  0.0000,  0.0000)
  66 O      3.907845    3.993439   19.329052    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095480    8.685761   19.950833    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856440    2.201248   21.021700    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029884    6.707025   21.061460    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829689    8.702289   19.995660    ( 0.0000,  0.0000,  0.0000)
  71 O      1.249962    4.440345   19.945040    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999406    6.304566   20.824528    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:20:29  -4.95   +inf  -266.005585    3             
iter:   2  07:21:32  -4.89  -3.38  -266.004156    3             
iter:   3  07:22:36  -5.73  -3.49  -266.001687    2             
iter:   4  07:23:39  -5.79  -3.99  -266.001321    3             
iter:   5  07:24:42  -6.86  -4.09  -266.001307    2             
iter:   6  07:25:45  -6.56  -4.12  -266.001273    2             
iter:   7  07:26:49  -7.07  -4.70  -266.001311    2             
iter:   8  07:27:52  -7.64  -4.62  -266.001312    2             

Converged after 8 iterations.

Dipole moment: (35.914288, 25.092193, -0.684140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.701174
Potential:     +463.287672
External:        +0.000000
XC:            -122.257082
Entropy (-ST):   -0.549776
Local:          +10.944160
--------------------------
Free energy:   -266.276199
Extrapolated:  -266.001312

Fermi level: -2.88043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15394    0.23477
  0   295     -3.06511    0.21594
  0   296     -3.03400    0.20571
  0   297     -2.91031    0.14354

  1   294     -3.24040    0.24335
  1   295     -3.15486    0.23490
  1   296     -3.11313    0.22777
  1   297     -2.99157    0.18810



Forces in eV/Ang:
  0 Cu   -0.00165    0.00634    0.04565
  1 Cu    0.00454   -0.00391    0.05074
  2 Cu   -0.00425   -0.00284    0.04559
  3 Cu    0.00094   -0.00316    0.05278
  4 Cu    0.00241    0.00032    0.00582
  5 Cu    0.00417    0.02709   -0.01695
  6 Cu   -0.00133   -0.00313   -0.01232
  7 Cu    0.00431    0.02409    0.00210
  8 Cu   -0.00033    0.00005    0.00073
  9 Cu    0.00112    0.00050   -0.00082
 10 Cu   -0.00041    0.00015   -0.00004
 11 Cu   -0.00239    0.00015   -0.00260
 12 Cu   -0.00190    0.00021    0.00356
 13 Cu   -0.00161    0.00217    0.00706
 14 Cu    0.00049   -0.00151    0.00979
 15 Cu   -0.00260   -0.00037    0.00002
 16 Cu   -0.00235    0.00384    0.04980
 17 Cu    0.00301    0.00645    0.04114
 18 Cu   -0.00033    0.00314    0.04883
 19 Cu    0.00583   -0.00155    0.04472
 20 Cu   -0.00267    0.00071   -0.01267
 21 Cu   -0.00781    0.02351   -0.00725
 22 Cu   -0.00785    0.01945   -0.01093
 23 Cu   -0.00089   -0.00080   -0.00020
 24 Cu   -0.00082    0.00094    0.00082
 25 Cu   -0.00113   -0.00043    0.00035
 26 Cu   -0.00097   -0.00076    0.00033
 27 Cu   -0.00109    0.00006    0.00399
 28 Cu   -0.00203    0.00007    0.00474
 29 Cu   -0.00107    0.00007    0.00238
 30 Cu    0.00743    0.00140    0.04792
 31 Cu   -0.00366   -0.00685    0.03439
 32 Cu   -0.01201    0.03544    0.05850
 33 Cu   -0.00419    0.01388   -0.02878
 34 Cu   -0.00201   -0.00004    0.00092
 35 Cu   -0.00039   -0.00026    0.00121
 36 Cu   -0.00108    0.00075    0.00047
 37 Cu   -0.00194    0.00031    0.00450
 38 Cu    0.00440    0.00845    0.04456
 39 Cu   -0.00739   -0.00012    0.04566
 40 Cu   -0.00621    0.01391   -0.02563
 41 Cu    0.00568   -0.01811    0.00330
 42 Cu    0.01500    0.02011   -0.02315
 43 Cu    0.00061   -0.00049    0.00060
 44 Cu   -0.00031    0.00064    0.00079
 45 Cu   -0.00094    0.00106    0.00265
 46 Cu   -0.00074   -0.00056    0.00195
 47 Cu   -0.00169   -0.00064    0.00338
 48 H     0.00420   -0.00525    0.00111
 49 H     0.00273    0.00151    0.00929
 50 H     0.00280   -0.00932   -0.00701
 51 H     0.02202   -0.01042    0.00946
 52 H     0.01472   -0.00187   -0.02149
 53 H     0.00444    0.00403    0.00583
 54 H     0.00388    0.00205    0.00595
 55 H     0.00822   -0.00749   -0.00985
 56 H    -0.00145    0.00576    0.00389
 57 H     0.00166   -0.00182    0.00167
 58 H    -0.00113    0.00094   -0.00187
 59 H    -0.00299   -0.00515    0.00400
 60 H     0.00119   -0.00014    0.01200
 61 H    -0.00375   -0.00648    0.00304
 62 H    -0.00070   -0.00350    0.00265
 63 H     0.00479   -0.00183    0.00411
 64 H     0.00399   -0.00190   -0.00014
 65 O     0.00227    0.00494   -0.00419
 66 O     0.01751   -0.00705   -0.00847
 67 O    -0.00196   -0.00416   -0.00422
 68 O     0.00869   -0.00498    0.00359
 69 O     0.00266   -0.01112    0.00050
 70 O     0.00672    0.00091   -0.00433
 71 O     0.03456   -0.01366   -0.01216
 72 O    -0.00399   -0.02013    0.00063

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173038    1.505763   14.205096    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449199    3.721334   14.196324    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735366    1.503503   14.209708    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019251    3.719482   14.202381    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311534    4.480777   16.297441    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988094    2.288694   16.411000    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733630    4.452496   16.353880    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449287    2.261232   16.343212    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732916    5.933295   14.215810    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019013    8.175102   14.192923    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301219    5.945966   14.201650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584892    8.179154   14.192760    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589699    6.712460   16.290861    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293970    8.945305   16.298296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018358    6.710030   16.285358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284507    1.506704   14.219108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584152    3.720005   14.191840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150360    4.481638   16.271679    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583770    2.250582   16.287325    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164625    5.949725   14.191481    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448019    8.175268   14.187286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730412    8.925966   16.277052    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443059    6.703001   16.284711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162212    8.934049   16.277646    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283386    1.248276   20.079051    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176750    2.112981   19.049575    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837649    2.135709   20.842398    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925274    4.091270   19.568009    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961246    3.526512   17.824120    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744609    3.564302   20.060195    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951205    4.738265   19.047572    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499196    1.300560   20.759534    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272458    3.242952   19.970077    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417740    5.845731   20.836334    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681867    6.543902   20.951539    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812770    8.687114   20.054215    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004156    8.763787   19.024669    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604504    7.862629   20.427301    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971825    8.488924   18.987772    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646423    5.573219   20.254787    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516046    7.130442   20.530416    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480467    2.131960   19.991357    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908215    3.993166   19.328727    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095362    8.685584   19.950252    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856937    2.201534   21.021681    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029487    6.706438   21.061418    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830509    8.702487   19.994138    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250809    4.440083   19.944571    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999290    6.302202   20.824057    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:34  -5.07   +inf  -266.001802    3             
iter:   2  07:31:37  -5.68  -3.64  -266.001247    3             
iter:   3  07:32:40  -6.16  -3.84  -266.000837    2             
iter:   4  07:33:43  -6.39  -3.96  -266.000770    3             
iter:   5  07:34:46  -6.17  -4.15  -266.000609    2             
iter:   6  07:35:50  -6.83  -4.51  -266.000592    2             
iter:   7  07:36:53  -6.84  -4.58  -266.000602    2             
iter:   8  07:37:56  -8.25  -4.80  -266.000597    2             

Converged after 8 iterations.

Dipole moment: (35.887837, 25.090417, -0.679696) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.458791
Potential:     +463.105927
External:        +0.000000
XC:            -122.319645
Entropy (-ST):   -0.549834
Local:          +10.946828
--------------------------
Free energy:   -266.275514
Extrapolated:  -266.000597

Fermi level: -2.87738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15098    0.23478
  0   295     -3.06210    0.21595
  0   296     -3.03103    0.20574
  0   297     -2.90733    0.14358

  1   294     -3.23732    0.24335
  1   295     -3.15184    0.23490
  1   296     -3.11010    0.22778
  1   297     -2.98845    0.18807



Forces in eV/Ang:
  0 Cu   -0.00169    0.00581    0.04533
  1 Cu    0.00426   -0.00360    0.05057
  2 Cu   -0.00410   -0.00329    0.04499
  3 Cu    0.00113   -0.00284    0.05260
  4 Cu    0.00235    0.00108    0.00350
  5 Cu    0.00466    0.02709   -0.01921
  6 Cu   -0.00193   -0.00265   -0.01445
  7 Cu    0.00377    0.02409   -0.00009
  8 Cu   -0.00011    0.00019   -0.00022
  9 Cu    0.00180    0.00048   -0.00226
 10 Cu   -0.00001    0.00027   -0.00067
 11 Cu   -0.00243    0.00017   -0.00323
 12 Cu   -0.00257   -0.00008    0.00128
 13 Cu   -0.00194    0.00219    0.00363
 14 Cu    0.00086   -0.00156    0.00596
 15 Cu   -0.00167   -0.00041   -0.00205
 16 Cu   -0.00281    0.00426    0.04958
 17 Cu    0.00303    0.00635    0.04051
 18 Cu   -0.00040    0.00367    0.04895
 19 Cu    0.00541   -0.00183    0.04443
 20 Cu   -0.00349    0.00020   -0.01518
 21 Cu   -0.00877    0.02361   -0.00967
 22 Cu   -0.00783    0.01943   -0.01325
 23 Cu   -0.00037   -0.00081   -0.00159
 24 Cu   -0.00134    0.00071   -0.00002
 25 Cu   -0.00199   -0.00062   -0.00092
 26 Cu   -0.00123   -0.00047   -0.00068
 27 Cu   -0.00179    0.00032    0.00168
 28 Cu   -0.00232    0.00038    0.00175
 29 Cu   -0.00097    0.00015   -0.00054
 30 Cu    0.00733    0.00095    0.04729
 31 Cu   -0.00359   -0.00682    0.03390
 32 Cu   -0.01199    0.03549    0.05620
 33 Cu   -0.00356    0.01435   -0.03106
 34 Cu   -0.00249    0.00027    0.00058
 35 Cu   -0.00102   -0.00038   -0.00003
 36 Cu   -0.00105    0.00020   -0.00155
 37 Cu   -0.00230   -0.00005    0.00117
 38 Cu    0.00493    0.00883    0.04430
 39 Cu   -0.00700   -0.00042    0.04545
 40 Cu   -0.00545    0.01340   -0.02821
 41 Cu    0.00570   -0.01883    0.00094
 42 Cu    0.01593    0.02014   -0.02575
 43 Cu    0.00100   -0.00045   -0.00134
 44 Cu    0.00051    0.00051   -0.00061
 45 Cu   -0.00061    0.00142   -0.00192
 46 Cu   -0.00008   -0.00041   -0.00089
 47 Cu   -0.00157   -0.00013    0.00028
 48 H    -0.01339    0.02471   -0.00476
 49 H    -0.02035    0.00031   -0.06326
 50 H     0.02623   -0.00885   -0.01152
 51 H     0.01836   -0.00897    0.00644
 52 H     0.01469   -0.00194   -0.01830
 53 H     0.00815    0.00906    0.00290
 54 H    -0.00010    0.00627   -0.00975
 55 H     0.02040    0.02333   -0.00172
 56 H     0.00223    0.00633    0.00092
 57 H     0.01800   -0.03489   -0.00714
 58 H     0.01513   -0.00211   -0.00075
 59 H     0.04284   -0.00437   -0.00306
 60 H     0.02522    0.00837   -0.12509
 61 H    -0.00108   -0.00560   -0.00004
 62 H    -0.00683   -0.01320   -0.04372
 63 H    -0.04536   -0.10781   -0.07964
 64 H     0.05336   -0.08894    0.02791
 65 O     0.04694   -0.02696    0.07498
 66 O     0.01724   -0.01022   -0.00517
 67 O     0.00564    0.00373    0.04961
 68 O    -0.02862   -0.03938    0.00155
 69 O    -0.03208    0.02494    0.00768
 70 O    -0.06639   -0.01508    0.14576
 71 O     0.03400   -0.02327    0.00692
 72 O    -0.00154    0.18010    0.05677

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173037    1.505762   14.205095    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449203    3.721334   14.196318    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735365    1.503503   14.209707    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019245    3.719482   14.202372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311526    4.480776   16.297445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988091    2.288697   16.411004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733632    4.452491   16.353888    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449281    2.261229   16.343203    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732915    5.933294   14.215804    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019009    8.175103   14.192923    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301214    5.945964   14.201647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584888    8.179153   14.192759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589695    6.712460   16.290866    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293965    8.945305   16.298301    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018355    6.710030   16.285357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284501    1.506704   14.219108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584150    3.720004   14.191840    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150358    4.481638   16.271676    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583764    2.250582   16.287329    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164627    5.949724   14.191477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448020    8.175269   14.187285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730411    8.925970   16.277049    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443059    6.703000   16.284710    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162207    8.934048   16.277648    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283350    1.248340   20.079039    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176701    2.112982   19.049413    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837714    2.135692   20.842362    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925317    4.091242   19.568013    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961280    3.526541   17.824145    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744634    3.564324   20.060201    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951207    4.738280   19.047546    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499245    1.300623   20.759524    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272469    3.242952   19.970076    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417786    5.845640   20.836315    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681907    6.543895   20.951537    ( 0.0000,  0.0000,  0.0000)
  59 H      2.812880    8.687104   20.054207    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004221    8.763809   19.024351    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604503    7.862617   20.427300    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971808    8.488892   18.987659    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646310    5.572950   20.254581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516182    7.130218   20.530486    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480584    2.131892   19.991549    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908256    3.993124   19.328698    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095377    8.685594   19.950379    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856860    2.201443   21.021669    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029568    6.706499   21.061438    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830341    8.702451   19.994510    ( 0.0000,  0.0000,  0.0000)
  71 O      1.250903    4.440021   19.944586    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999284    6.302662   20.824204    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:41:42  -5.54   +inf  -266.001400    3             
iter:   2  07:42:45  -6.11  -3.97  -266.001190    2             
iter:   3  07:43:48  -6.60  -4.12  -266.000971    2             
iter:   4  07:44:51  -6.22  -4.41  -266.000913    2             
iter:   5  07:45:54  -7.43  -4.82  -266.000930    2             

Converged after 5 iterations.

Dipole moment: (35.894577, 25.090533, -0.679611) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.520656
Potential:     +463.166768
External:        +0.000000
XC:            -122.299453
Entropy (-ST):   -0.549817
Local:          +10.927320
--------------------------
Free energy:   -266.275838
Extrapolated:  -266.000930

Fermi level: -2.87696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15048    0.23477
  0   295     -3.06167    0.21594
  0   296     -3.03063    0.20574
  0   297     -2.90691    0.14358

  1   294     -3.23688    0.24335
  1   295     -3.15138    0.23489
  1   296     -3.10966    0.22777
  1   297     -2.98814    0.18812



Forces in eV/Ang:
  0 Cu   -0.00173    0.00662    0.04516
  1 Cu    0.00494   -0.00427    0.05029
  2 Cu   -0.00471   -0.00251    0.04515
  3 Cu    0.00043   -0.00350    0.05243
  4 Cu    0.00215    0.00018    0.00530
  5 Cu    0.00355    0.02726   -0.01757
  6 Cu   -0.00083   -0.00344   -0.01283
  7 Cu    0.00468    0.02425    0.00130
  8 Cu   -0.00074    0.00025    0.00011
  9 Cu    0.00046    0.00055   -0.00074
 10 Cu   -0.00076    0.00048   -0.00066
 11 Cu   -0.00191    0.00030   -0.00233
 12 Cu   -0.00144    0.00021    0.00244
 13 Cu   -0.00133    0.00254    0.00579
 14 Cu    0.00015   -0.00074    0.00634
 15 Cu   -0.00304    0.00015   -0.00184
 16 Cu   -0.00200    0.00349    0.04951
 17 Cu    0.00307    0.00693    0.04075
 18 Cu   -0.00042    0.00288    0.04869
 19 Cu    0.00614   -0.00117    0.04432
 20 Cu   -0.00227    0.00098   -0.01321
 21 Cu   -0.00771    0.02340   -0.00759
 22 Cu   -0.00765    0.01929   -0.01108
 23 Cu   -0.00107   -0.00107   -0.00024
 24 Cu   -0.00056    0.00061   -0.00001
 25 Cu   -0.00057   -0.00070    0.00022
 26 Cu   -0.00060   -0.00070   -0.00018
 27 Cu   -0.00084   -0.00068    0.00234
 28 Cu   -0.00166    0.00013    0.00393
 29 Cu   -0.00110   -0.00056    0.00177
 30 Cu    0.00797    0.00170    0.04738
 31 Cu   -0.00355   -0.00737    0.03398
 32 Cu   -0.01181    0.03560    0.05774
 33 Cu   -0.00445    0.01358   -0.02912
 34 Cu   -0.00119    0.00030    0.00026
 35 Cu   -0.00024   -0.00021    0.00095
 36 Cu   -0.00137    0.00055   -0.00137
 37 Cu   -0.00158    0.00103    0.00327
 38 Cu    0.00414    0.00809    0.04433
 39 Cu   -0.00776    0.00027    0.04537
 40 Cu   -0.00644    0.01418   -0.02602
 41 Cu    0.00546   -0.01798    0.00283
 42 Cu    0.01468    0.01997   -0.02338
 43 Cu    0.00022   -0.00063    0.00038
 44 Cu   -0.00097    0.00046    0.00001
 45 Cu   -0.00126    0.00069    0.00345
 46 Cu   -0.00099   -0.00101    0.00120
 47 Cu   -0.00171   -0.00062    0.00277
 48 H    -0.01065    0.02040   -0.00317
 49 H    -0.01553   -0.00022   -0.04922
 50 H     0.02148   -0.00840   -0.01061
 51 H     0.01775   -0.00785    0.00666
 52 H     0.01480   -0.00230   -0.01909
 53 H     0.00743    0.00823    0.00342
 54 H     0.00042    0.00524   -0.00691
 55 H     0.01756    0.01836   -0.00251
 56 H     0.00314    0.00604    0.00151
 57 H     0.01437   -0.02890   -0.00614
 58 H     0.01238   -0.00233   -0.00100
 59 H     0.03484   -0.00445   -0.00133
 60 H     0.01807    0.00634   -0.09638
 61 H    -0.00074   -0.00537    0.00024
 62 H    -0.00547   -0.01138   -0.03365
 63 H    -0.03611   -0.08505   -0.06367
 64 H     0.04423   -0.07153    0.02335
 65 O     0.04384   -0.02709    0.07287
 66 O     0.02097   -0.00600   -0.00073
 67 O     0.00307    0.00023    0.04487
 68 O    -0.02580   -0.03641   -0.00070
 69 O    -0.03057    0.02141    0.00657
 70 O    -0.06856   -0.01073    0.13519
 71 O     0.03170   -0.02052    0.00809
 72 O    -0.00223    0.17325    0.05316

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173032    1.505762   14.205093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449208    3.721337   14.196309    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735363    1.503505   14.209703    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019235    3.719482   14.202358    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311513    4.480773   16.297457    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988085    2.288704   16.411018    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733634    4.452483   16.353904    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449265    2.261226   16.343185    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732911    5.933292   14.215796    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019005    8.175106   14.192924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301209    5.945960   14.201646    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584884    8.179149   14.192757    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589688    6.712456   16.290878    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293955    8.945304   16.298318    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018349    6.710027   16.285362    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284494    1.506704   14.219108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584147    3.720003   14.191843    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150354    4.481638   16.271671    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583753    2.250584   16.287343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164630    5.949720   14.191476    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448019    8.175271   14.187284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730406    8.925976   16.277057    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443056    6.702995   16.284713    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162198    8.934045   16.277658    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283287    1.248456   20.079020    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176614    2.112985   19.049124    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837832    2.135660   20.842291    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925400    4.091187   19.568021    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961348    3.526601   17.824199    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744682    3.564367   20.060214    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951214    4.738309   19.047501    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499334    1.300739   20.759501    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272495    3.242948   19.970075    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417869    5.845475   20.836281    ( 0.0000,  0.0000,  0.0000)
  58 H      6.681978    6.543881   20.951533    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813079    8.687082   20.054196    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004333    8.763846   19.023788    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604502    7.862593   20.427297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971778    8.488832   18.987461    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646109    5.572471   20.254208    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516430    7.129815   20.530615    ( 0.0000,  0.0000,  0.0000)
  65 O      7.480814    2.131753   19.991932    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908349    3.993050   19.328649    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095400    8.685605   19.950621    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856711    2.201267   21.021638    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029729    6.706613   21.061477    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829994    8.702390   19.995233    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251088    4.439904   19.944619    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999269    6.303575   20.824490    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:50:43  -5.23   +inf  -266.004511    2             
iter:   2  07:51:46  -4.93  -3.45  -266.003866    2             
iter:   3  07:52:49  -5.80  -3.53  -266.001295    2             
iter:   4  07:53:53  -6.37  -4.40  -266.001324    2             
iter:   5  07:54:56  -6.99  -4.64  -266.001366    2             
iter:   6  07:55:59  -7.25  -4.41  -266.001318    2             
iter:   7  07:57:02  -7.45  -4.78  -266.001308    2             

Converged after 7 iterations.

Dipole moment: (35.907652, 25.090606, -0.680497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.528076
Potential:     +463.156720
External:        +0.000000
XC:            -122.282610
Entropy (-ST):   -0.549826
Local:          +10.927570
--------------------------
Free energy:   -266.276221
Extrapolated:  -266.001308

Fermi level: -2.87815

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15172    0.23478
  0   295     -3.06287    0.21595
  0   296     -3.03179    0.20574
  0   297     -2.90809    0.14357

  1   294     -3.23810    0.24335
  1   295     -3.15258    0.23490
  1   296     -3.11086    0.22777
  1   297     -2.98926    0.18808



Forces in eV/Ang:
  0 Cu   -0.00162    0.00602    0.04360
  1 Cu    0.00423   -0.00365    0.04872
  2 Cu   -0.00398   -0.00314    0.04361
  3 Cu    0.00125   -0.00292    0.05072
  4 Cu    0.00250    0.00051    0.00465
  5 Cu    0.00460    0.02702   -0.01795
  6 Cu   -0.00173   -0.00297   -0.01335
  7 Cu    0.00397    0.02402    0.00119
  8 Cu   -0.00016    0.00012    0.00015
  9 Cu    0.00142    0.00038   -0.00100
 10 Cu   -0.00022    0.00026   -0.00052
 11 Cu   -0.00232    0.00007   -0.00260
 12 Cu   -0.00226   -0.00014    0.00118
 13 Cu   -0.00190    0.00215    0.00485
 14 Cu    0.00040   -0.00116    0.00456
 15 Cu   -0.00183    0.00002   -0.00265
 16 Cu   -0.00270    0.00411    0.04769
 17 Cu    0.00295    0.00621    0.03902
 18 Cu   -0.00030    0.00341    0.04678
 19 Cu    0.00551   -0.00178    0.04260
 20 Cu   -0.00326    0.00050   -0.01365
 21 Cu   -0.00819    0.02369   -0.00850
 22 Cu   -0.00799    0.01951   -0.01203
 23 Cu   -0.00056   -0.00079   -0.00070
 24 Cu   -0.00104    0.00076   -0.00014
 25 Cu   -0.00156   -0.00047   -0.00030
 26 Cu   -0.00116   -0.00063   -0.00041
 27 Cu   -0.00120   -0.00039    0.00108
 28 Cu   -0.00267    0.00047    0.00307
 29 Cu   -0.00160   -0.00008    0.00059
 30 Cu    0.00713    0.00110    0.04597
 31 Cu   -0.00368   -0.00665    0.03229
 32 Cu   -0.01214    0.03540    0.05756
 33 Cu   -0.00393    0.01403   -0.02987
 34 Cu   -0.00229    0.00010    0.00036
 35 Cu   -0.00078   -0.00029    0.00057
 36 Cu   -0.00082    0.00024   -0.00239
 37 Cu   -0.00210    0.00070    0.00276
 38 Cu    0.00472    0.00868    0.04236
 39 Cu   -0.00703   -0.00034    0.04351
 40 Cu   -0.00581    0.01371   -0.02672
 41 Cu    0.00580   -0.01829    0.00222
 42 Cu    0.01551    0.02027   -0.02456
 43 Cu    0.00069   -0.00041   -0.00021
 44 Cu    0.00010    0.00059   -0.00018
 45 Cu   -0.00061    0.00096    0.00356
 46 Cu   -0.00013   -0.00067    0.00001
 47 Cu   -0.00129   -0.00040    0.00197
 48 H    -0.00377    0.00848   -0.00136
 49 H    -0.00588    0.00055   -0.01864
 50 H     0.01176   -0.00780   -0.00852
 51 H     0.01754   -0.00739    0.00681
 52 H     0.01497   -0.00248   -0.01959
 53 H     0.00636    0.00539    0.00426
 54 H     0.00275    0.00338   -0.00008
 55 H     0.01204    0.00518   -0.00606
 56 H     0.00445    0.00389    0.00316
 57 H     0.00772   -0.01549   -0.00237
 58 H     0.00543   -0.00250   -0.00154
 59 H     0.01561   -0.00464    0.00040
 60 H     0.00794    0.00267   -0.03711
 61 H    -0.00113   -0.00512    0.00052
 62 H    -0.00286   -0.00737   -0.01391
 63 H    -0.01349   -0.03902   -0.02662
 64 H     0.02172   -0.03388    0.00993
 65 O     0.02060   -0.01079    0.03100
 66 O     0.02020   -0.00246    0.00213
 67 O    -0.00119   -0.00416    0.01787
 68 O    -0.00532   -0.01915    0.00126
 69 O    -0.01180    0.00333    0.00293
 70 O    -0.02817   -0.00353    0.05400
 71 O     0.02964   -0.01381   -0.00098
 72 O    -0.00254    0.06257    0.02253

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173026    1.505761   14.205090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449217    3.721339   14.196297    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735360    1.503507   14.209698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019216    3.719483   14.202335    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311491    4.480769   16.297474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988076    2.288714   16.411039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733636    4.452469   16.353924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449242    2.261220   16.343152    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732905    5.933288   14.215783    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018997    8.175111   14.192924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301198    5.945955   14.201643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584875    8.179143   14.192755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589678    6.712450   16.290893    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293937    8.945303   16.298346    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018337    6.710022   16.285369    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284481    1.506703   14.219106    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584142    3.720000   14.191847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150348    4.481637   16.271660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583735    2.250588   16.287368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164635    5.949716   14.191473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448018    8.175275   14.187284    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730399    8.925985   16.277080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443053    6.702987   16.284717    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162184    8.934039   16.277676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283214    1.248593   20.078999    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176517    2.112991   19.048794    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837978    2.135611   20.842186    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925533    4.091103   19.568033    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961459    3.526700   17.824289    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744755    3.564425   20.060239    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951235    4.738348   19.047457    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499454    1.300869   20.759449    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272544    3.242933   19.970079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417974    5.845267   20.836240    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682064    6.543856   20.951523    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813316    8.687045   20.054187    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004463    8.763890   19.023145    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604499    7.862556   20.427295    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971742    8.488753   18.987230    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645883    5.571903   20.253769    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516734    7.129330   20.530767    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481093    2.131590   19.992392    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908502    3.992949   19.328587    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095416    8.685602   19.950905    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856550    2.201052   21.021590    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029917    6.706723   21.061524    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829579    8.702326   19.996085    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251375    4.439743   19.944641    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999242    6.304631   20.824834    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:59:46  -5.52   +inf  -266.002380    3             
iter:   2  08:00:49  -5.41  -3.65  -266.002238    2             
iter:   3  08:01:53  -6.29  -3.75  -266.001382    2             
iter:   4  08:02:56  -6.28  -4.33  -266.001427    3             
iter:   5  08:04:00  -7.14  -4.45  -266.001423    2             
iter:   6  08:05:03  -7.21  -4.44  -266.001389    2             
iter:   7  08:06:06  -7.35  -4.83  -266.001359    2             
iter:   8  08:07:09  -8.30  -4.93  -266.001361    2             

Converged after 8 iterations.

Dipole moment: (35.923706, 25.091362, -0.680825) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.576545
Potential:     +463.180946
External:        +0.000000
XC:            -122.259827
Entropy (-ST):   -0.549876
Local:          +10.929004
--------------------------
Free energy:   -266.276299
Extrapolated:  -266.001361

Fermi level: -2.87890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15253    0.23478
  0   295     -3.06368    0.21597
  0   296     -3.03259    0.20575
  0   297     -2.90888    0.14360

  1   294     -3.23888    0.24335
  1   295     -3.15334    0.23490
  1   296     -3.11162    0.22778
  1   297     -2.98994    0.18805



Forces in eV/Ang:
  0 Cu   -0.00152    0.00588    0.04253
  1 Cu    0.00422   -0.00373    0.04766
  2 Cu   -0.00403   -0.00325    0.04244
  3 Cu    0.00135   -0.00296    0.04964
  4 Cu    0.00255    0.00055    0.00341
  5 Cu    0.00474    0.02694   -0.01905
  6 Cu   -0.00187   -0.00301   -0.01452
  7 Cu    0.00386    0.02392   -0.00002
  8 Cu   -0.00006    0.00007    0.00002
  9 Cu    0.00149    0.00037   -0.00105
 10 Cu   -0.00021    0.00021   -0.00063
 11 Cu   -0.00234    0.00011   -0.00258
 12 Cu   -0.00265   -0.00018   -0.00147
 13 Cu   -0.00260    0.00312    0.00203
 14 Cu    0.00044   -0.00191    0.00221
 15 Cu   -0.00127    0.00078   -0.00525
 16 Cu   -0.00286    0.00420    0.04658
 17 Cu    0.00285    0.00634    0.03783
 18 Cu   -0.00020    0.00351    0.04573
 19 Cu    0.00548   -0.00172    0.04152
 20 Cu   -0.00347    0.00053   -0.01488
 21 Cu   -0.00839    0.02383   -0.00982
 22 Cu   -0.00803    0.01963   -0.01311
 23 Cu   -0.00051   -0.00074   -0.00072
 24 Cu   -0.00113    0.00071   -0.00040
 25 Cu   -0.00173   -0.00041   -0.00032
 26 Cu   -0.00115   -0.00059   -0.00062
 27 Cu   -0.00124   -0.00058   -0.00216
 28 Cu   -0.00252    0.00042   -0.00066
 29 Cu   -0.00156   -0.00052   -0.00274
 30 Cu    0.00708    0.00097    0.04478
 31 Cu   -0.00376   -0.00679    0.03108
 32 Cu   -0.01222    0.03534    0.05655
 33 Cu   -0.00384    0.01401   -0.03091
 34 Cu   -0.00240    0.00008    0.00026
 35 Cu   -0.00086   -0.00029    0.00041
 36 Cu   -0.00052    0.00013   -0.00499
 37 Cu   -0.00200    0.00080   -0.00054
 38 Cu    0.00478    0.00878    0.04126
 39 Cu   -0.00688   -0.00028    0.04247
 40 Cu   -0.00567    0.01373   -0.02788
 41 Cu    0.00588   -0.01831    0.00110
 42 Cu    0.01573    0.02038   -0.02576
 43 Cu    0.00081   -0.00028   -0.00043
 44 Cu    0.00018    0.00058   -0.00050
 45 Cu   -0.00067    0.00106   -0.00026
 46 Cu   -0.00013   -0.00111   -0.00333
 47 Cu   -0.00137   -0.00033   -0.00172
 48 H     0.00470   -0.00557    0.00154
 49 H     0.00537    0.00139    0.01601
 50 H     0.00015   -0.00732   -0.00577
 51 H     0.01779   -0.00714    0.00622
 52 H     0.01507   -0.00250   -0.02043
 53 H     0.00581    0.00211    0.00530
 54 H     0.00577    0.00108    0.00732
 55 H     0.00536   -0.00954   -0.00947
 56 H     0.00573    0.00114    0.00461
 57 H     0.00007   -0.00014    0.00204
 58 H    -0.00289   -0.00198   -0.00190
 59 H    -0.00789   -0.00483    0.00390
 60 H    -0.00362   -0.00146    0.02920
 61 H    -0.00193   -0.00499    0.00147
 62 H    -0.00007   -0.00295    0.00787
 63 H     0.01162    0.01380    0.01501
 64 H    -0.00431    0.01085   -0.00472
 65 O    -0.00131    0.00425   -0.00884
 66 O     0.01867    0.00213    0.00585
 67 O    -0.00494   -0.00841   -0.00686
 68 O     0.01378   -0.00330    0.00329
 69 O     0.00633   -0.01337   -0.00065
 70 O     0.00993    0.00317   -0.02258
 71 O     0.02730   -0.00780   -0.00908
 72 O    -0.00256   -0.04275   -0.00644

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173026    1.505761   14.205090    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449217    3.721340   14.196296    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735360    1.503507   14.209698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019215    3.719483   14.202333    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311489    4.480769   16.297473    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988075    2.288716   16.411039    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452467   16.353924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449241    2.261220   16.343148    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732904    5.933287   14.215782    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018996    8.175111   14.192924    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301197    5.945955   14.201643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584874    8.179143   14.192754    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589677    6.712449   16.290892    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293935    8.945303   16.298346    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018336    6.710022   16.285367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284480    1.506702   14.219106    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584142    3.720000   14.191848    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150348    4.481637   16.271658    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583733    2.250589   16.287368    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164635    5.949715   14.191473    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448018    8.175275   14.187283    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730398    8.925986   16.277080    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443053    6.702986   16.284716    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162183    8.934038   16.277675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283217    1.248590   20.079000    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176521    2.112992   19.048804    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837978    2.135608   20.842180    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925543    4.091097   19.568033    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961468    3.526709   17.824297    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744760    3.564426   20.060242    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951240    4.738348   19.047461    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499456    1.300864   20.759442    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272549    3.242929   19.970081    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417974    5.845266   20.836241    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682063    6.543855   20.951521    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813311    8.687042   20.054190    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004461    8.763889   19.023163    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604498    7.862553   20.427296    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971742    8.488752   18.987235    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645892    5.571914   20.253777    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516732    7.129338   20.530764    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481092    2.131593   19.992386    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908513    3.992946   19.328586    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095413    8.685597   19.950900    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856558    2.201053   21.021588    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029913    6.706714   21.061523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829586    8.702329   19.996071    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251394    4.439737   19.944634    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999240    6.304604   20.824831    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:08:50  -5.86   +inf  -266.002428    2             
iter:   2  08:09:53  -5.53  -3.74  -266.001983    2             
iter:   3  08:10:57  -6.34  -3.88  -266.001443    2             
iter:   4  08:12:00  -7.44  -4.59  -266.001407    2             

Converged after 4 iterations.

Dipole moment: (35.923948, 25.091330, -0.683347) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.791690
Potential:     +463.370469
External:        +0.000000
XC:            -122.239909
Entropy (-ST):   -0.549800
Local:          +10.934624
--------------------------
Free energy:   -266.276307
Extrapolated:  -266.001407

Fermi level: -2.88006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15375    0.23479
  0   295     -3.06478    0.21595
  0   296     -3.03365    0.20572
  0   297     -2.90999    0.14357

  1   294     -3.23996    0.24334
  1   295     -3.15457    0.23491
  1   296     -3.11281    0.22778
  1   297     -2.99115    0.18808



Forces in eV/Ang:
  0 Cu   -0.00176    0.00633    0.04438
  1 Cu    0.00461   -0.00396    0.04948
  2 Cu   -0.00433   -0.00281    0.04425
  3 Cu    0.00077   -0.00321    0.05154
  4 Cu    0.00224    0.00037    0.00481
  5 Cu    0.00400    0.02712   -0.01779
  6 Cu   -0.00117   -0.00311   -0.01305
  7 Cu    0.00435    0.02413    0.00126
  8 Cu   -0.00076    0.00003    0.00171
  9 Cu    0.00073    0.00047    0.00064
 10 Cu   -0.00048    0.00023    0.00118
 11 Cu   -0.00193    0.00017   -0.00066
 12 Cu   -0.00170    0.00040    0.00383
 13 Cu   -0.00127    0.00216    0.00680
 14 Cu   -0.00009   -0.00049    0.00876
 15 Cu   -0.00297    0.00015    0.00009
 16 Cu   -0.00225    0.00382    0.04863
 17 Cu    0.00310    0.00656    0.03983
 18 Cu   -0.00044    0.00314    0.04771
 19 Cu    0.00585   -0.00149    0.04349
 20 Cu   -0.00262    0.00068   -0.01349
 21 Cu   -0.00785    0.02355   -0.00811
 22 Cu   -0.00777    0.01939   -0.01164
 23 Cu   -0.00079   -0.00075    0.00107
 24 Cu   -0.00070    0.00054    0.00185
 25 Cu   -0.00081   -0.00045    0.00148
 26 Cu   -0.00088   -0.00069    0.00165
 27 Cu   -0.00111   -0.00037    0.00404
 28 Cu   -0.00154   -0.00002    0.00488
 29 Cu   -0.00085   -0.00059    0.00299
 30 Cu    0.00761    0.00142    0.04655
 31 Cu   -0.00355   -0.00696    0.03319
 32 Cu   -0.01191    0.03546    0.05760
 33 Cu   -0.00424    0.01391   -0.02954
 34 Cu   -0.00148    0.00004    0.00206
 35 Cu   -0.00047   -0.00023    0.00211
 36 Cu   -0.00091    0.00057    0.00124
 37 Cu   -0.00172    0.00066    0.00511
 38 Cu    0.00440    0.00840    0.04338
 39 Cu   -0.00750   -0.00006    0.04444
 40 Cu   -0.00622    0.01391   -0.02646
 41 Cu    0.00555   -0.01816    0.00243
 42 Cu    0.01490    0.02010   -0.02404
 43 Cu    0.00014   -0.00038    0.00155
 44 Cu   -0.00054    0.00042    0.00181
 45 Cu   -0.00099    0.00100    0.00425
 46 Cu   -0.00097   -0.00123    0.00251
 47 Cu   -0.00206   -0.00067    0.00399
 48 H     0.00480   -0.00575    0.00152
 49 H     0.00526    0.00153    0.01585
 50 H     0.00018   -0.00731   -0.00550
 51 H     0.01796   -0.00732    0.00564
 52 H     0.01478   -0.00225   -0.01825
 53 H     0.00605    0.00193    0.00520
 54 H     0.00600    0.00098    0.00732
 55 H     0.00509   -0.00969   -0.00928
 56 H     0.00537    0.00105    0.00407
 57 H     0.00025   -0.00010    0.00218
 58 H    -0.00311   -0.00165   -0.00177
 59 H    -0.00803   -0.00470    0.00406
 60 H    -0.00291   -0.00135    0.02848
 61 H    -0.00207   -0.00483    0.00153
 62 H    -0.00017   -0.00290    0.00751
 63 H     0.01148    0.01317    0.01497
 64 H    -0.00449    0.01086   -0.00472
 65 O    -0.00184    0.00492   -0.01231
 66 O     0.01717   -0.00297   -0.00867
 67 O    -0.00453   -0.00777   -0.00834
 68 O     0.01402   -0.00337    0.00369
 69 O     0.00706   -0.01286   -0.00066
 70 O     0.01361    0.00235   -0.02609
 71 O     0.02795   -0.00823   -0.01093
 72 O    -0.00251   -0.04823   -0.00767

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173024    1.505761   14.205091    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449219    3.721340   14.196295    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735360    1.503507   14.209698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019212    3.719483   14.202331    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311486    4.480768   16.297475    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988073    2.288718   16.411042    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452465   16.353927    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449238    2.261219   16.343143    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732903    5.933287   14.215781    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018995    8.175112   14.192925    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301195    5.945954   14.201643    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584873    8.179142   14.192755    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589675    6.712448   16.290894    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293933    8.945303   16.298349    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018334    6.710020   16.285368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284478    1.506702   14.219107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584141    3.720000   14.191849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150347    4.481637   16.271656    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583731    2.250589   16.287372    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164636    5.949715   14.191474    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448018    8.175276   14.187285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730397    8.925988   16.277084    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443053    6.702985   16.284716    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162181    8.934037   16.277677    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283222    1.248583   20.079002    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176529    2.112995   19.048824    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837977    2.135601   20.842170    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925563    4.091085   19.568034    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961485    3.526723   17.824308    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744769    3.564428   20.060248    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951249    4.738349   19.047470    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499461    1.300854   20.759427    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272559    3.242922   19.970085    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417974    5.845265   20.836244    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682059    6.543852   20.951519    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813302    8.687036   20.054195    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004457    8.763887   19.023200    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604497    7.862548   20.427297    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971742    8.488749   18.987244    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645908    5.571933   20.253795    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516726    7.129353   20.530757    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481089    2.131599   19.992373    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908534    3.992937   19.328575    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095408    8.685587   19.950890    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856573    2.201053   21.021584    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029904    6.706696   21.061523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829601    8.702334   19.996040    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251433    4.439726   19.944620    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999235    6.304547   20.824823    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:14:55  -5.30   +inf  -266.004913    3             
iter:   2  08:15:58  -4.89  -3.43  -266.004223    2             
iter:   3  08:17:02  -5.73  -3.55  -266.001368    2             
iter:   4  08:18:05  -6.83  -4.37  -266.001384    2             
iter:   5  08:19:08  -8.00  -4.82  -266.001390    2             

Converged after 5 iterations.

Dipole moment: (35.923395, 25.091332, -0.681719) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.666695
Potential:     +463.258866
External:        +0.000000
XC:            -122.253629
Entropy (-ST):   -0.549843
Local:          +10.934989
--------------------------
Free energy:   -266.276311
Extrapolated:  -266.001390

Fermi level: -2.87928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15290    0.23478
  0   295     -3.06403    0.21596
  0   296     -3.03294    0.20575
  0   297     -2.90925    0.14359

  1   294     -3.23921    0.24335
  1   295     -3.15373    0.23490
  1   296     -3.11200    0.22778
  1   297     -2.99034    0.18806



Forces in eV/Ang:
  0 Cu   -0.00176    0.00624    0.04316
  1 Cu    0.00459   -0.00394    0.04831
  2 Cu   -0.00432   -0.00289    0.04321
  3 Cu    0.00078   -0.00320    0.05035
  4 Cu    0.00226    0.00036    0.00420
  5 Cu    0.00399    0.02709   -0.01840
  6 Cu   -0.00112   -0.00314   -0.01362
  7 Cu    0.00436    0.02410    0.00059
  8 Cu   -0.00055    0.00028    0.00021
  9 Cu    0.00079    0.00054   -0.00044
 10 Cu   -0.00050    0.00052   -0.00037
 11 Cu   -0.00195    0.00027   -0.00194
 12 Cu   -0.00204    0.00003   -0.00014
 13 Cu   -0.00201    0.00317    0.00317
 14 Cu    0.00018   -0.00132    0.00416
 15 Cu   -0.00211    0.00088   -0.00404
 16 Cu   -0.00227    0.00386    0.04743
 17 Cu    0.00308    0.00655    0.03872
 18 Cu   -0.00043    0.00317    0.04646
 19 Cu    0.00582   -0.00149    0.04229
 20 Cu   -0.00268    0.00068   -0.01401
 21 Cu   -0.00787    0.02362   -0.00873
 22 Cu   -0.00778    0.01945   -0.01207
 23 Cu   -0.00080   -0.00101   -0.00009
 24 Cu   -0.00068    0.00050    0.00000
 25 Cu   -0.00094   -0.00064    0.00022
 26 Cu   -0.00086   -0.00079   -0.00027
 27 Cu   -0.00102   -0.00096   -0.00074
 28 Cu   -0.00194    0.00026    0.00042
 29 Cu   -0.00124   -0.00095   -0.00137
 30 Cu    0.00761    0.00133    0.04549
 31 Cu   -0.00354   -0.00696    0.03199
 32 Cu   -0.01193    0.03549    0.05715
 33 Cu   -0.00430    0.01387   -0.03007
 34 Cu   -0.00164    0.00030    0.00048
 35 Cu   -0.00055   -0.00012    0.00093
 36 Cu   -0.00083    0.00037   -0.00347
 37 Cu   -0.00180    0.00116    0.00046
 38 Cu    0.00442    0.00843    0.04215
 39 Cu   -0.00745   -0.00005    0.04327
 40 Cu   -0.00616    0.01391   -0.02699
 41 Cu    0.00558   -0.01813    0.00191
 42 Cu    0.01491    0.02016   -0.02469
 43 Cu    0.00029   -0.00053    0.00022
 44 Cu   -0.00058    0.00037   -0.00007
 45 Cu   -0.00095    0.00096    0.00019
 46 Cu   -0.00067   -0.00151   -0.00195
 47 Cu   -0.00168   -0.00052   -0.00078
 48 H     0.00444   -0.00509    0.00140
 49 H     0.00473    0.00163    0.01428
 50 H     0.00087   -0.00720   -0.00572
 51 H     0.01783   -0.00718    0.00565
 52 H     0.01493   -0.00233   -0.01937
 53 H     0.00610    0.00208    0.00510
 54 H     0.00588    0.00113    0.00682
 55 H     0.00537   -0.00908   -0.00923
 56 H     0.00566    0.00104    0.00417
 57 H     0.00051   -0.00082    0.00197
 58 H    -0.00270   -0.00187   -0.00181
 59 H    -0.00682   -0.00469    0.00384
 60 H    -0.00241   -0.00116    0.02537
 61 H    -0.00199   -0.00486    0.00137
 62 H    -0.00027   -0.00312    0.00655
 63 H     0.01040    0.01071    0.01298
 64 H    -0.00322    0.00857   -0.00405
 65 O    -0.00133    0.00473   -0.00950
 66 O     0.01778   -0.00021    0.00026
 67 O    -0.00422   -0.00768   -0.00665
 68 O     0.01367   -0.00361    0.00321
 69 O     0.00636   -0.01291   -0.00064
 70 O     0.01158    0.00225   -0.02168
 71 O     0.02745   -0.00819   -0.00966
 72 O    -0.00220   -0.04323   -0.00628

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173023    1.505761   14.205091    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449220    3.721341   14.196294    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735359    1.503508   14.209698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019208    3.719483   14.202328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311481    4.480767   16.297478    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988071    2.288721   16.411046    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452462   16.353932    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449232    2.261219   16.343134    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732902    5.933286   14.215780    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018993    8.175113   14.192926    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301193    5.945953   14.201644    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584871    8.179140   14.192756    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589673    6.712446   16.290895    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293929    8.945303   16.298353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018331    6.710018   16.285368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284475    1.506702   14.219108    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584140    3.719999   14.191852    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150347    4.481637   16.271653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583727    2.250591   16.287376    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164636    5.949714   14.191475    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448017    8.175276   14.187286    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730396    8.925990   16.277087    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443052    6.702982   16.284715    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162177    8.934036   16.277678    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283230    1.248573   20.079005    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176540    2.112999   19.048852    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837976    2.135592   20.842154    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925594    4.091067   19.568036    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961510    3.526744   17.824326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744784    3.564431   20.060257    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951262    4.738351   19.047483    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499468    1.300839   20.759405    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272574    3.242911   19.970090    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417975    5.845264   20.836247    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682054    6.543847   20.951516    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813288    8.687027   20.054202    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004452    8.763885   19.023252    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604494    7.862541   20.427298    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971742    8.488744   18.987257    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645931    5.571961   20.253819    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516718    7.129374   20.530748    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481085    2.131608   19.992354    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908566    3.992924   19.328560    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095399    8.685572   19.950876    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856596    2.201053   21.021579    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029891    6.706670   21.061523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829624    8.702340   19.995996    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251492    4.439708   19.944599    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999229    6.304463   20.824811    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:20:49  -6.97   +inf  -266.001429    2             
iter:   2  08:21:52  -7.88  -4.80  -266.001409    2             
iter:   3  08:22:56  -8.11  -5.03  -266.001409    2             

Converged after 3 iterations.

Dipole moment: (35.922547, 25.091109, -0.682189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.611098
Potential:     +463.209216
External:        +0.000000
XC:            -122.260238
Entropy (-ST):   -0.549833
Local:          +10.935627
--------------------------
Free energy:   -266.276326
Extrapolated:  -266.001409

Fermi level: -2.87936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15298    0.23478
  0   295     -3.06411    0.21596
  0   296     -3.03301    0.20574
  0   297     -2.90931    0.14358

  1   294     -3.23932    0.24335
  1   295     -3.15384    0.23490
  1   296     -3.11210    0.22778
  1   297     -2.99045    0.18807



Forces in eV/Ang:
  0 Cu   -0.00137    0.00581    0.04427
  1 Cu    0.00409   -0.00350    0.04939
  2 Cu   -0.00389   -0.00334    0.04395
  3 Cu    0.00164   -0.00273    0.05137
  4 Cu    0.00268    0.00077    0.00406
  5 Cu    0.00521    0.02700   -0.01819
  6 Cu   -0.00241   -0.00281   -0.01392
  7 Cu    0.00359    0.02397    0.00081
  8 Cu    0.00007   -0.00014    0.00131
  9 Cu    0.00183    0.00017   -0.00057
 10 Cu   -0.00007   -0.00011    0.00052
 11 Cu   -0.00253   -0.00009   -0.00180
 12 Cu   -0.00253   -0.00002    0.00146
 13 Cu   -0.00195    0.00172    0.00440
 14 Cu    0.00045   -0.00114    0.00519
 15 Cu   -0.00184   -0.00049   -0.00228
 16 Cu   -0.00319    0.00432    0.04825
 17 Cu    0.00271    0.00612    0.03934
 18 Cu   -0.00007    0.00367    0.04757
 19 Cu    0.00532   -0.00197    0.04325
 20 Cu   -0.00391    0.00035   -0.01429
 21 Cu   -0.00874    0.02374   -0.00929
 22 Cu   -0.00817    0.01956   -0.01268
 23 Cu   -0.00033   -0.00042   -0.00012
 24 Cu   -0.00143    0.00084    0.00105
 25 Cu   -0.00205   -0.00020    0.00048
 26 Cu   -0.00134   -0.00036    0.00095
 27 Cu   -0.00149    0.00037    0.00157
 28 Cu   -0.00246    0.00033    0.00267
 29 Cu   -0.00134    0.00035    0.00030
 30 Cu    0.00680    0.00091    0.04634
 31 Cu   -0.00393   -0.00658    0.03267
 32 Cu   -0.01239    0.03532    0.05719
 33 Cu   -0.00347    0.01422   -0.03026
 34 Cu   -0.00269   -0.00019    0.00161
 35 Cu   -0.00096   -0.00050    0.00124
 36 Cu   -0.00068    0.00018   -0.00149
 37 Cu   -0.00208   -0.00011    0.00275
 38 Cu    0.00498    0.00892    0.04289
 39 Cu   -0.00659   -0.00055    0.04416
 40 Cu   -0.00541    0.01351   -0.02725
 41 Cu    0.00603   -0.01854    0.00172
 42 Cu    0.01623    0.02028   -0.02520
 43 Cu    0.00098   -0.00010    0.00037
 44 Cu    0.00070    0.00075    0.00096
 45 Cu   -0.00058    0.00115    0.00189
 46 Cu   -0.00008   -0.00027   -0.00015
 47 Cu   -0.00147   -0.00027    0.00174
 48 H     0.00405   -0.00453    0.00115
 49 H     0.00413    0.00152    0.01238
 50 H     0.00158   -0.00729   -0.00590
 51 H     0.01764   -0.00717    0.00558
 52 H     0.01495   -0.00240   -0.01893
 53 H     0.00640    0.00224    0.00503
 54 H     0.00590    0.00126    0.00655
 55 H     0.00580   -0.00830   -0.00913
 56 H     0.00592    0.00077    0.00423
 57 H     0.00097   -0.00164    0.00180
 58 H    -0.00214   -0.00202   -0.00178
 59 H    -0.00568   -0.00468    0.00344
 60 H    -0.00158   -0.00089    0.02121
 61 H    -0.00200   -0.00496    0.00129
 62 H    -0.00045   -0.00338    0.00531
 63 H     0.00894    0.00733    0.01046
 64 H    -0.00182    0.00590   -0.00339
 65 O    -0.00066    0.00426   -0.00935
 66 O     0.01682   -0.00091   -0.00125
 67 O    -0.00407   -0.00755   -0.00636
 68 O     0.01292   -0.00414    0.00295
 69 O     0.00588   -0.01220   -0.00046
 70 O     0.01125    0.00165   -0.02061
 71 O     0.02818   -0.00869   -0.00969
 72 O    -0.00232   -0.04108   -0.00582

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173021    1.505760   14.205093    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449223    3.721341   14.196293    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735358    1.503508   14.209699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019203    3.719483   14.202324    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311474    4.480766   16.297481    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988067    2.288725   16.411051    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452458   16.353938    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449226    2.261218   16.343123    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732900    5.933285   14.215778    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018990    8.175114   14.192929    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301190    5.945952   14.201645    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584868    8.179139   14.192758    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589670    6.712444   16.290898    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293924    8.945302   16.298359    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018328    6.710017   16.285368    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284471    1.506701   14.219110    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584138    3.719999   14.191855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150346    4.481637   16.271649    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583722    2.250592   16.287382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164638    5.949713   14.191476    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448017    8.175277   14.187288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730393    8.925993   16.277093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443051    6.702979   16.284714    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162172    8.934034   16.277681    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283241    1.248561   20.079009    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176555    2.113004   19.048888    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837977    2.135579   20.842132    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925635    4.091043   19.568038    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961545    3.526772   17.824350    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744803    3.564436   20.060268    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951280    4.738354   19.047499    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499479    1.300821   20.759376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272594    3.242897   19.970097    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417977    5.845260   20.836252    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682048    6.543841   20.951511    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813270    8.687016   20.054212    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004447    8.763882   19.023317    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604490    7.862530   20.427301    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971742    8.488738   18.987273    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645961    5.571994   20.253849    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516710    7.129399   20.530737    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481080    2.131620   19.992330    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908607    3.992906   19.328540    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095389    8.685554   19.950858    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856627    2.201053   21.021572    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029875    6.706635   21.061522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829655    8.702348   19.995940    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251570    4.439684   19.944571    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999220    6.304353   20.824796    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:26:43  -5.90   +inf  -266.001909    2             
iter:   2  08:27:46  -5.77  -3.88  -266.001828    2             
iter:   3  08:28:50  -6.59  -3.98  -266.001423    2             
iter:   4  08:29:53  -7.01  -4.79  -266.001414    2             
iter:   5  08:30:56  -8.25  -5.11  -266.001416    2             

Converged after 5 iterations.

Dipole moment: (35.921950, 25.091043, -0.681606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.663929
Potential:     +463.258700
External:        +0.000000
XC:            -122.256893
Entropy (-ST):   -0.549842
Local:          +10.935627
--------------------------
Free energy:   -266.276337
Extrapolated:  -266.001416

Fermi level: -2.87906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15268    0.23478
  0   295     -3.06383    0.21596
  0   296     -3.03274    0.20575
  0   297     -2.90904    0.14360

  1   294     -3.23899    0.24335
  1   295     -3.15351    0.23490
  1   296     -3.11179    0.22778
  1   297     -2.99014    0.18807



Forces in eV/Ang:
  0 Cu   -0.00165    0.00610    0.04360
  1 Cu    0.00444   -0.00380    0.04871
  2 Cu   -0.00419   -0.00302    0.04356
  3 Cu    0.00102   -0.00306    0.05073
  4 Cu    0.00238    0.00047    0.00449
  5 Cu    0.00433    0.02705   -0.01803
  6 Cu   -0.00151   -0.00304   -0.01337
  7 Cu    0.00414    0.02406    0.00096
  8 Cu   -0.00037    0.00025    0.00028
  9 Cu    0.00114    0.00045   -0.00046
 10 Cu   -0.00038    0.00048   -0.00015
 11 Cu   -0.00212    0.00017   -0.00178
 12 Cu   -0.00231   -0.00009   -0.00013
 13 Cu   -0.00208    0.00298    0.00301
 14 Cu    0.00023   -0.00129    0.00406
 15 Cu   -0.00187    0.00074   -0.00395
 16 Cu   -0.00254    0.00401    0.04775
 17 Cu    0.00298    0.00641    0.03898
 18 Cu   -0.00033    0.00333    0.04679
 19 Cu    0.00567   -0.00164    0.04261
 20 Cu   -0.00302    0.00057   -0.01381
 21 Cu   -0.00810    0.02365   -0.00854
 22 Cu   -0.00789    0.01947   -0.01194
 23 Cu   -0.00067   -0.00095   -0.00010
 24 Cu   -0.00089    0.00055    0.00014
 25 Cu   -0.00126   -0.00060    0.00013
 26 Cu   -0.00097   -0.00065   -0.00023
 27 Cu   -0.00114   -0.00082   -0.00070
 28 Cu   -0.00219    0.00038    0.00037
 29 Cu   -0.00139   -0.00083   -0.00143
 30 Cu    0.00737    0.00120    0.04585
 31 Cu   -0.00364   -0.00683    0.03235
 32 Cu   -0.01205    0.03544    0.05747
 33 Cu   -0.00409    0.01396   -0.02981
 34 Cu   -0.00194    0.00028    0.00064
 35 Cu   -0.00068   -0.00022    0.00086
 36 Cu   -0.00066    0.00024   -0.00331
 37 Cu   -0.00191    0.00099    0.00049
 38 Cu    0.00458    0.00859    0.04244
 39 Cu   -0.00719   -0.00020    0.04360
 40 Cu   -0.00594    0.01380   -0.02679
 41 Cu    0.00569   -0.01825    0.00212
 42 Cu    0.01530    0.02020   -0.02448
 43 Cu    0.00049   -0.00047    0.00008
 44 Cu   -0.00021    0.00044    0.00003
 45 Cu   -0.00085    0.00109   -0.00011
 46 Cu   -0.00039   -0.00140   -0.00199
 47 Cu   -0.00150   -0.00037   -0.00079
 48 H     0.00350   -0.00349    0.00105
 49 H     0.00333    0.00157    0.00981
 50 H     0.00276   -0.00725   -0.00609
 51 H     0.01799   -0.00713    0.00522
 52 H     0.01495   -0.00229   -0.01883
 53 H     0.00664    0.00248    0.00488
 54 H     0.00580    0.00140    0.00585
 55 H     0.00612   -0.00733   -0.00881
 56 H     0.00597    0.00114    0.00376
 57 H     0.00154   -0.00292    0.00147
 58 H    -0.00158   -0.00221   -0.00171
 59 H    -0.00384   -0.00465    0.00333
 60 H    -0.00069   -0.00057    0.01590
 61 H    -0.00194   -0.00503    0.00126
 62 H    -0.00066   -0.00374    0.00381
 63 H     0.00680    0.00293    0.00691
 64 H     0.00033    0.00218   -0.00205
 65 O     0.00106    0.00330   -0.00546
 66 O     0.01707   -0.00111   -0.00050
 67 O    -0.00352   -0.00695   -0.00386
 68 O     0.01126   -0.00563    0.00321
 69 O     0.00424   -0.01087   -0.00016
 70 O     0.00768    0.00103   -0.01256
 71 O     0.02725   -0.00904   -0.00866
 72 O    -0.00192   -0.03035   -0.00270

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173019    1.505760   14.205094    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449227    3.721342   14.196291    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735357    1.503509   14.209699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019196    3.719482   14.202318    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311465    4.480765   16.297485    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988063    2.288730   16.411057    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452452   16.353944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449217    2.261218   16.343108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732898    5.933284   14.215776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018987    8.175116   14.192931    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301185    5.945950   14.201647    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584864    8.179137   14.192759    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589666    6.712441   16.290900    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293918    8.945302   16.298365    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018323    6.710014   16.285367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284466    1.506701   14.219111    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584136    3.719998   14.191859    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150344    4.481637   16.271643    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583715    2.250594   16.287389    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164639    5.949712   14.191477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448017    8.175279   14.187290    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730391    8.925997   16.277098    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443049    6.702975   16.284712    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162167    8.934031   16.277684    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283253    1.248546   20.079014    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176571    2.113010   19.048928    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837979    2.135562   20.842105    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925686    4.091013   19.568040    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961588    3.526808   17.824379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744828    3.564442   20.060283    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951303    4.738357   19.047518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499492    1.300799   20.759339    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272620    3.242879   19.970106    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417980    5.845254   20.836257    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682042    6.543833   20.951505    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813252    8.687001   20.054223    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004442    8.763878   19.023391    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604486    7.862517   20.427303    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971742    8.488729   18.987291    ( 0.0000,  0.0000,  0.0000)
  63 H      4.645995    5.572028   20.253880    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516702    7.129424   20.530724    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481076    2.131634   19.992303    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908660    3.992883   19.328516    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095376    8.685530   19.950839    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856663    2.201050   21.021562    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029856    6.706592   21.061522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829690    8.702357   19.995877    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251669    4.439654   19.944537    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999210    6.304227   20.824781    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:32:49  -6.88   +inf  -266.001486    2             
iter:   2  08:33:52  -6.60  -4.31  -266.001508    2             
iter:   3  08:34:55  -7.55  -4.34  -266.001435    2             

Converged after 3 iterations.

Dipole moment: (35.921237, 25.090774, -0.681776) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.564403
Potential:     +463.169316
External:        +0.000000
XC:            -122.267718
Entropy (-ST):   -0.549832
Local:          +10.936286
--------------------------
Free energy:   -266.276351
Extrapolated:  -266.001435

Fermi level: -2.87923

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15288    0.23479
  0   295     -3.06396    0.21595
  0   296     -3.03287    0.20573
  0   297     -2.90919    0.14358

  1   294     -3.23916    0.24335
  1   295     -3.15372    0.23491
  1   296     -3.11197    0.22778
  1   297     -2.99030    0.18806



Forces in eV/Ang:
  0 Cu   -0.00176    0.00635    0.04320
  1 Cu    0.00463   -0.00399    0.04838
  2 Cu   -0.00441   -0.00280    0.04318
  3 Cu    0.00071   -0.00323    0.05043
  4 Cu    0.00219    0.00035    0.00339
  5 Cu    0.00390    0.02717   -0.01912
  6 Cu   -0.00102   -0.00317   -0.01444
  7 Cu    0.00439    0.02412   -0.00011
  8 Cu   -0.00074    0.00005    0.00070
  9 Cu    0.00033    0.00048   -0.00064
 10 Cu   -0.00058    0.00009   -0.00008
 11 Cu   -0.00157    0.00025   -0.00197
 12 Cu   -0.00142    0.00044    0.00155
 13 Cu   -0.00137    0.00210    0.00471
 14 Cu    0.00000   -0.00056    0.00520
 15 Cu   -0.00283   -0.00011   -0.00216
 16 Cu   -0.00219    0.00377    0.04755
 17 Cu    0.00310    0.00660    0.03880
 18 Cu   -0.00045    0.00307    0.04666
 19 Cu    0.00590   -0.00143    0.04239
 20 Cu   -0.00260    0.00069   -0.01467
 21 Cu   -0.00784    0.02359   -0.00951
 22 Cu   -0.00771    0.01943   -0.01279
 23 Cu   -0.00080   -0.00060    0.00006
 24 Cu   -0.00055    0.00050    0.00067
 25 Cu   -0.00065   -0.00036    0.00054
 26 Cu   -0.00080   -0.00072    0.00059
 27 Cu   -0.00104   -0.00015    0.00157
 28 Cu   -0.00139   -0.00010    0.00278
 29 Cu   -0.00071   -0.00014    0.00072
 30 Cu    0.00770    0.00142    0.04546
 31 Cu   -0.00352   -0.00705    0.03197
 32 Cu   -0.01191    0.03550    0.05640
 33 Cu   -0.00431    0.01388   -0.03084
 34 Cu   -0.00131    0.00002    0.00102
 35 Cu   -0.00046   -0.00015    0.00101
 36 Cu   -0.00132    0.00063   -0.00147
 37 Cu   -0.00159    0.00036    0.00259
 38 Cu    0.00437    0.00835    0.04228
 39 Cu   -0.00756   -0.00001    0.04337
 40 Cu   -0.00624    0.01388   -0.02766
 41 Cu    0.00555   -0.01813    0.00123
 42 Cu    0.01485    0.02013   -0.02540
 43 Cu    0.00004   -0.00026    0.00046
 44 Cu   -0.00072    0.00042    0.00064
 45 Cu   -0.00103    0.00062    0.00240
 46 Cu   -0.00114   -0.00071    0.00020
 47 Cu   -0.00204   -0.00072    0.00178
 48 H     0.00288   -0.00258    0.00067
 49 H     0.00247    0.00152    0.00708
 50 H     0.00381   -0.00726   -0.00639
 51 H     0.01757   -0.00701    0.00518
 52 H     0.01499   -0.00226   -0.01824
 53 H     0.00704    0.00278    0.00472
 54 H     0.00580    0.00162    0.00532
 55 H     0.00675   -0.00616   -0.00867
 56 H     0.00646    0.00079    0.00395
 57 H     0.00214   -0.00411    0.00117
 58 H    -0.00070   -0.00254   -0.00171
 59 H    -0.00202   -0.00466    0.00273
 60 H     0.00041   -0.00022    0.01015
 61 H    -0.00190   -0.00518    0.00104
 62 H    -0.00092   -0.00417    0.00211
 63 H     0.00472   -0.00194    0.00325
 64 H     0.00240   -0.00182   -0.00107
 65 O     0.00178    0.00284   -0.00468
 66 O     0.01629   -0.00132   -0.00075
 67 O    -0.00327   -0.00683   -0.00350
 68 O     0.01030   -0.00587    0.00241
 69 O     0.00349   -0.01023    0.00001
 70 O     0.00676    0.00034   -0.01029
 71 O     0.02810   -0.00959   -0.00853
 72 O    -0.00198   -0.02650   -0.00181

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173015    1.505759   14.205095    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449230    3.721344   14.196288    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735355    1.503510   14.209699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019188    3.719483   14.202311    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311455    4.480763   16.297490    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988058    2.288736   16.411065    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733638    4.452446   16.353952    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449207    2.261216   16.343091    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732895    5.933283   14.215773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018984    8.175118   14.192933    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301181    5.945948   14.201648    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584860    8.179134   14.192761    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589662    6.712437   16.290903    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293910    8.945301   16.298373    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018318    6.710011   16.285367    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284460    1.506700   14.219114    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584134    3.719997   14.191863    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150342    4.481637   16.271636    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583707    2.250596   16.287398    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164641    5.949710   14.191479    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448016    8.175280   14.187292    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730387    8.926001   16.277106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443047    6.702970   16.284711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162159    8.934028   16.277688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283266    1.248531   20.079019    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176590    2.113018   19.048972    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837983    2.135543   20.842072    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925749    4.090977   19.568042    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961641    3.526850   17.824414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744860    3.564450   20.060300    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951330    4.738362   19.047541    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499510    1.300774   20.759295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272652    3.242857   19.970116    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417986    5.845244   20.836263    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682036    6.543822   20.951498    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813233    8.686983   20.054236    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004437    8.763875   19.023467    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604481    7.862500   20.427306    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971741    8.488717   18.987309    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646032    5.572059   20.253911    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516698    7.129446   20.530712    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481073    2.131650   19.992274    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908722    3.992855   19.328487    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095361    8.685503   19.950817    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856704    2.201046   21.021551    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029836    6.706543   21.061522    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829728    8.702367   19.995811    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251789    4.439616   19.944496    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999197    6.304087   20.824767    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:38:40  -6.51   +inf  -266.001508    2             
iter:   2  08:39:43  -6.49  -4.19  -266.001523    2             
iter:   3  08:40:46  -7.24  -4.34  -266.001433    2             
iter:   4  08:41:49  -7.36  -4.76  -266.001440    2             
iter:   5  08:42:53  -8.42  -5.18  -266.001442    2             

Converged after 5 iterations.

Dipole moment: (35.920381, 25.090638, -0.681302) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.652817
Potential:     +463.251722
External:        +0.000000
XC:            -122.261136
Entropy (-ST):   -0.549839
Local:          +10.935707
--------------------------
Free energy:   -266.276362
Extrapolated:  -266.001442

Fermi level: -2.87880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15242    0.23478
  0   295     -3.06356    0.21596
  0   296     -3.03248    0.20575
  0   297     -2.90877    0.14360

  1   294     -3.23871    0.24334
  1   295     -3.15326    0.23490
  1   296     -3.11153    0.22778
  1   297     -2.98988    0.18807



Forces in eV/Ang:
  0 Cu   -0.00168    0.00615    0.04354
  1 Cu    0.00448   -0.00387    0.04867
  2 Cu   -0.00422   -0.00297    0.04351
  3 Cu    0.00096   -0.00312    0.05069
  4 Cu    0.00233    0.00040    0.00437
  5 Cu    0.00420    0.02705   -0.01814
  6 Cu   -0.00135   -0.00310   -0.01345
  7 Cu    0.00420    0.02404    0.00087
  8 Cu   -0.00049    0.00019    0.00034
  9 Cu    0.00091    0.00046   -0.00038
 10 Cu   -0.00042    0.00038   -0.00011
 11 Cu   -0.00193    0.00019   -0.00165
 12 Cu   -0.00213    0.00003    0.00011
 13 Cu   -0.00196    0.00282    0.00309
 14 Cu    0.00009   -0.00101    0.00413
 15 Cu   -0.00203    0.00064   -0.00361
 16 Cu   -0.00245    0.00395    0.04771
 17 Cu    0.00300    0.00649    0.03898
 18 Cu   -0.00035    0.00328    0.04676
 19 Cu    0.00571   -0.00157    0.04259
 20 Cu   -0.00291    0.00064   -0.01386
 21 Cu   -0.00802    0.02366   -0.00863
 22 Cu   -0.00786    0.01947   -0.01197
 23 Cu   -0.00068   -0.00084   -0.00001
 24 Cu   -0.00082    0.00050    0.00022
 25 Cu   -0.00109   -0.00056    0.00021
 26 Cu   -0.00091   -0.00066   -0.00012
 27 Cu   -0.00111   -0.00077   -0.00035
 28 Cu   -0.00199    0.00027    0.00060
 29 Cu   -0.00128   -0.00077   -0.00114
 30 Cu    0.00743    0.00125    0.04581
 31 Cu   -0.00362   -0.00689    0.03230
 32 Cu   -0.01202    0.03543    0.05738
 33 Cu   -0.00417    0.01391   -0.02988
 34 Cu   -0.00173    0.00025    0.00070
 35 Cu   -0.00066   -0.00021    0.00089
 36 Cu   -0.00073    0.00030   -0.00288
 37 Cu   -0.00181    0.00093    0.00066
 38 Cu    0.00454    0.00854    0.04242
 39 Cu   -0.00727   -0.00013    0.04356
 40 Cu   -0.00604    0.01386   -0.02682
 41 Cu    0.00566   -0.01817    0.00206
 42 Cu    0.01517    0.02020   -0.02455
 43 Cu    0.00034   -0.00040    0.00013
 44 Cu   -0.00034    0.00041    0.00014
 45 Cu   -0.00093    0.00101   -0.00001
 46 Cu   -0.00052   -0.00134   -0.00163
 47 Cu   -0.00157   -0.00045   -0.00052
 48 H     0.00224   -0.00131    0.00063
 49 H     0.00153    0.00147    0.00388
 50 H     0.00520   -0.00726   -0.00650
 51 H     0.01801   -0.00695    0.00462
 52 H     0.01496   -0.00222   -0.01805
 53 H     0.00738    0.00304    0.00456
 54 H     0.00570    0.00173    0.00452
 55 H     0.00702   -0.00499   -0.00813
 56 H     0.00645    0.00126    0.00320
 57 H     0.00285   -0.00570    0.00077
 58 H    -0.00008   -0.00269   -0.00157
 59 H     0.00011   -0.00459    0.00274
 60 H     0.00140    0.00016    0.00356
 61 H    -0.00184   -0.00526    0.00111
 62 H    -0.00117   -0.00457    0.00024
 63 H     0.00200   -0.00713   -0.00111
 64 H     0.00497   -0.00610    0.00068
 65 O     0.00473    0.00091    0.00121
 66 O     0.01658   -0.00184   -0.00067
 67 O    -0.00254   -0.00594    0.00029
 68 O     0.00748   -0.00848    0.00316
 69 O     0.00101   -0.00781    0.00042
 70 O     0.00093   -0.00061    0.00164
 71 O     0.02659   -0.01001   -0.00686
 72 O    -0.00163   -0.01006    0.00286

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173011    1.505758   14.205097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449234    3.721345   14.196285    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735353    1.503510   14.209700    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019179    3.719483   14.202302    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311443    4.480762   16.297495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988052    2.288743   16.411073    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733638    4.452439   16.353961    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449194    2.261215   16.343070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732892    5.933281   14.215769    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018980    8.175120   14.192936    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301176    5.945945   14.201650    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584856    8.179130   14.192763    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589656    6.712433   16.290906    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293902    8.945301   16.298382    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018312    6.710007   16.285365    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284453    1.506699   14.219116    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584131    3.719996   14.191868    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150340    4.481637   16.271628    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583697    2.250598   16.287407    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164642    5.949708   14.191480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448015    8.175282   14.187295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730383    8.926006   16.277113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443045    6.702964   16.284708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162151    8.934025   16.277691    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283280    1.248516   20.079025    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176609    2.113027   19.049015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.837993    2.135519   20.842032    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925823    4.090935   19.568045    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961704    3.526900   17.824455    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744897    3.564461   20.060320    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951362    4.738368   19.047565    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499532    1.300748   20.759244    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272690    3.242832   19.970128    ( 0.0000,  0.0000,  0.0000)
  57 H      0.417994    5.845228   20.836269    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682030    6.543809   20.951490    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813216    8.686962   20.054251    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004436    8.763873   19.023539    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604475    7.862481   20.427309    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971739    8.488703   18.987325    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646068    5.572081   20.253935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516700    7.129459   20.530701    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481075    2.131666   19.992250    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908795    3.992822   19.328454    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095345    8.685472   19.950798    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856747    2.201036   21.021537    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029816    6.706489   21.061523    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829764    8.702375   19.995754    ( 0.0000,  0.0000,  0.0000)
  71 O      1.251928    4.439569   19.944451    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999184    6.303951   20.824758    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:37  -6.69   +inf  -266.001549    2             
iter:   2  08:46:40  -6.34  -4.16  -266.001574    2             
iter:   3  08:47:43  -7.25  -4.24  -266.001450    2             
iter:   4  08:48:46  -8.22  -5.24  -266.001450    2             

Converged after 4 iterations.

Dipole moment: (35.919719, 25.090389, -0.680835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.575692
Potential:     +463.183402
External:        +0.000000
XC:            -122.270118
Entropy (-ST):   -0.549844
Local:          +10.935880
--------------------------
Free energy:   -266.276372
Extrapolated:  -266.001450

Fermi level: -2.87859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15219    0.23478
  0   295     -3.06335    0.21596
  0   296     -3.03229    0.20575
  0   297     -2.90857    0.14359

  1   294     -3.23851    0.24335
  1   295     -3.15304    0.23490
  1   296     -3.11132    0.22778
  1   297     -2.98965    0.18806



Forces in eV/Ang:
  0 Cu   -0.00171    0.00624    0.04328
  1 Cu    0.00455   -0.00396    0.04846
  2 Cu   -0.00434   -0.00290    0.04328
  3 Cu    0.00082   -0.00320    0.05049
  4 Cu    0.00226    0.00039    0.00364
  5 Cu    0.00409    0.02711   -0.01887
  6 Cu   -0.00121   -0.00314   -0.01419
  7 Cu    0.00428    0.02408    0.00014
  8 Cu   -0.00058    0.00017    0.00008
  9 Cu    0.00054    0.00047   -0.00102
 10 Cu   -0.00049    0.00023   -0.00062
 11 Cu   -0.00166    0.00023   -0.00231
 12 Cu   -0.00177    0.00019   -0.00012
 13 Cu   -0.00175    0.00254    0.00301
 14 Cu    0.00009   -0.00088    0.00345
 15 Cu   -0.00230    0.00029   -0.00377
 16 Cu   -0.00230    0.00386    0.04757
 17 Cu    0.00304    0.00656    0.03883
 18 Cu   -0.00040    0.00316    0.04665
 19 Cu    0.00582   -0.00147    0.04241
 20 Cu   -0.00280    0.00065   -0.01449
 21 Cu   -0.00795    0.02365   -0.00928
 22 Cu   -0.00779    0.01946   -0.01256
 23 Cu   -0.00072   -0.00071   -0.00042
 24 Cu   -0.00067    0.00048   -0.00007
 25 Cu   -0.00085   -0.00045   -0.00005
 26 Cu   -0.00085   -0.00069   -0.00029
 27 Cu   -0.00107   -0.00044   -0.00046
 28 Cu   -0.00167    0.00011    0.00063
 29 Cu   -0.00097   -0.00042   -0.00126
 30 Cu    0.00759    0.00132    0.04557
 31 Cu   -0.00356   -0.00701    0.03203
 32 Cu   -0.01199    0.03548    0.05668
 33 Cu   -0.00425    0.01389   -0.03058
 34 Cu   -0.00153    0.00018    0.00039
 35 Cu   -0.00059   -0.00015    0.00050
 36 Cu   -0.00109    0.00043   -0.00323
 37 Cu   -0.00168    0.00060    0.00046
 38 Cu    0.00444    0.00844    0.04229
 39 Cu   -0.00742   -0.00004    0.04341
 40 Cu   -0.00612    0.01386   -0.02747
 41 Cu    0.00562   -0.01816    0.00148
 42 Cu    0.01505    0.02017   -0.02522
 43 Cu    0.00018   -0.00032   -0.00017
 44 Cu   -0.00055    0.00041   -0.00017
 45 Cu   -0.00099    0.00073    0.00009
 46 Cu   -0.00083   -0.00094   -0.00173
 47 Cu   -0.00179   -0.00055   -0.00044
 48 H     0.00162   -0.00033    0.00032
 49 H     0.00068    0.00144    0.00116
 50 H     0.00631   -0.00725   -0.00680
 51 H     0.01768   -0.00679    0.00444
 52 H     0.01503   -0.00223   -0.01784
 53 H     0.00781    0.00325    0.00439
 54 H     0.00574    0.00191    0.00394
 55 H     0.00756   -0.00389   -0.00798
 56 H     0.00698    0.00102    0.00323
 57 H     0.00341   -0.00690    0.00048
 58 H     0.00076   -0.00308   -0.00154
 59 H     0.00202   -0.00458    0.00222
 60 H     0.00240    0.00051   -0.00202
 61 H    -0.00177   -0.00540    0.00091
 62 H    -0.00141   -0.00498   -0.00134
 63 H    -0.00006   -0.01182   -0.00474
 64 H     0.00702   -0.01001    0.00171
 65 O     0.00565    0.00038    0.00299
 66 O     0.01600   -0.00135    0.00137
 67 O    -0.00223   -0.00574    0.00136
 68 O     0.00636   -0.00901    0.00232
 69 O    -0.00003   -0.00710    0.00063
 70 O    -0.00073   -0.00126    0.00550
 71 O     0.02707   -0.01058   -0.00632
 72 O    -0.00150   -0.00433    0.00426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173006    1.505757   14.205097    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449238    3.721347   14.196280    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735351    1.503512   14.209699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019168    3.719483   14.202291    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311428    4.480760   16.297500    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988044    2.288753   16.411082    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733638    4.452430   16.353971    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449178    2.261213   16.343043    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732888    5.933279   14.215765    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018975    8.175123   14.192939    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301170    5.945942   14.201651    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584850    8.179126   14.192764    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589650    6.712428   16.290909    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293891    8.945299   16.298392    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018304    6.710002   16.285363    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284445    1.506698   14.219118    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584128    3.719994   14.191874    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150337    4.481637   16.271616    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583686    2.250602   16.287418    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164644    5.949706   14.191482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448013    8.175284   14.187297    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730378    8.926012   16.277121    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443041    6.702957   16.284704    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162140    8.934020   16.277695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283296    1.248501   20.079031    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176629    2.113038   19.049058    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838009    2.135489   20.841980    ( 0.0000,  0.0000,  0.0000)
  51 H      2.925918    4.090881   19.568046    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961784    3.526963   17.824508    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744947    3.564475   20.060344    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951403    4.738377   19.047594    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499562    1.300720   20.759181    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272740    3.242801   19.970141    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418006    5.845202   20.836275    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682026    6.543792   20.951480    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813203    8.686935   20.054269    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004437    8.763871   19.023608    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604467    7.862455   20.427313    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971736    8.488682   18.987339    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646106    5.572090   20.253952    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516710    7.129461   20.530692    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481084    2.131682   19.992231    ( 0.0000,  0.0000,  0.0000)
  66 O      3.908886    3.992779   19.328414    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095327    8.685435   19.950781    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856796    2.201019   21.021519    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029797    6.706425   21.061525    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829800    8.702383   19.995705    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252106    4.439508   19.944397    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999167    6.303811   20.824755    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:50:27  -6.56   +inf  -266.001673    2             
iter:   2  08:51:30  -6.21  -4.10  -266.001558    2             
iter:   3  08:52:34  -7.09  -4.18  -266.001464    2             
iter:   4  08:53:37  -8.22  -5.26  -266.001464    2             

Converged after 4 iterations.

Dipole moment: (35.919282, 25.090193, -0.680853) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.650715
Potential:     +463.252700
External:        +0.000000
XC:            -122.264345
Entropy (-ST):   -0.549838
Local:          +10.935815
--------------------------
Free energy:   -266.276383
Extrapolated:  -266.001464

Fermi level: -2.87845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15206    0.23478
  0   295     -3.06321    0.21596
  0   296     -3.03215    0.20576
  0   297     -2.90843    0.14360

  1   294     -3.23834    0.24334
  1   295     -3.15290    0.23490
  1   296     -3.11118    0.22778
  1   297     -2.98953    0.18807



Forces in eV/Ang:
  0 Cu   -0.00165    0.00606    0.04365
  1 Cu    0.00443   -0.00378    0.04876
  2 Cu   -0.00417   -0.00305    0.04359
  3 Cu    0.00105   -0.00305    0.05075
  4 Cu    0.00238    0.00045    0.00440
  5 Cu    0.00435    0.02702   -0.01803
  6 Cu   -0.00150   -0.00306   -0.01340
  7 Cu    0.00411    0.02403    0.00099
  8 Cu   -0.00042    0.00019    0.00023
  9 Cu    0.00095    0.00040   -0.00047
 10 Cu   -0.00036    0.00035   -0.00019
 11 Cu   -0.00191    0.00011   -0.00163
 12 Cu   -0.00217   -0.00004   -0.00017
 13 Cu   -0.00190    0.00261    0.00266
 14 Cu    0.00006   -0.00085    0.00353
 15 Cu   -0.00195    0.00051   -0.00386
 16 Cu   -0.00256    0.00403    0.04774
 17 Cu    0.00297    0.00640    0.03900
 18 Cu   -0.00030    0.00338    0.04680
 19 Cu    0.00564   -0.00166    0.04263
 20 Cu   -0.00307    0.00058   -0.01384
 21 Cu   -0.00814    0.02367   -0.00864
 22 Cu   -0.00790    0.01948   -0.01200
 23 Cu   -0.00062   -0.00077   -0.00018
 24 Cu   -0.00091    0.00051    0.00007
 25 Cu   -0.00116   -0.00052    0.00002
 26 Cu   -0.00094   -0.00056   -0.00023
 27 Cu   -0.00113   -0.00067   -0.00063
 28 Cu   -0.00199    0.00034    0.00025
 29 Cu   -0.00129   -0.00070   -0.00146
 30 Cu    0.00734    0.00118    0.04588
 31 Cu   -0.00367   -0.00682    0.03236
 32 Cu   -0.01208    0.03541    0.05744
 33 Cu   -0.00408    0.01397   -0.02984
 34 Cu   -0.00179    0.00024    0.00059
 35 Cu   -0.00071   -0.00026    0.00070
 36 Cu   -0.00067    0.00021   -0.00302
 37 Cu   -0.00179    0.00081    0.00032
 38 Cu    0.00458    0.00861    0.04247
 39 Cu   -0.00717   -0.00020    0.04361
 40 Cu   -0.00594    0.01381   -0.02682
 41 Cu    0.00570   -0.01821    0.00211
 42 Cu    0.01533    0.02022   -0.02458
 43 Cu    0.00039   -0.00034   -0.00008
 44 Cu   -0.00021    0.00043   -0.00003
 45 Cu   -0.00089    0.00104   -0.00045
 46 Cu   -0.00044   -0.00123   -0.00188
 47 Cu   -0.00149   -0.00036   -0.00079
 48 H     0.00110    0.00069    0.00021
 49 H    -0.00008    0.00144   -0.00144
 50 H     0.00747   -0.00729   -0.00704
 51 H     0.01800   -0.00678    0.00388
 52 H     0.01507   -0.00210   -0.01703
 53 H     0.00834    0.00336    0.00424
 54 H     0.00589    0.00201    0.00334
 55 H     0.00789   -0.00300   -0.00774
 56 H     0.00723    0.00119    0.00262
 57 H     0.00399   -0.00819    0.00023
 58 H     0.00132   -0.00340   -0.00145
 59 H     0.00378   -0.00458    0.00208
 60 H     0.00329    0.00083   -0.00731
 61 H    -0.00170   -0.00552    0.00088
 62 H    -0.00163   -0.00539   -0.00282
 63 H    -0.00214   -0.01615   -0.00825
 64 H     0.00903   -0.01358    0.00297
 65 O     0.00757   -0.00072    0.00632
 66 O     0.01585   -0.00247   -0.00145
 67 O    -0.00169   -0.00534    0.00357
 68 O     0.00451   -0.01076    0.00228
 69 O    -0.00167   -0.00572    0.00093
 70 O    -0.00422   -0.00211    0.01271
 71 O     0.02656   -0.01111   -0.00553
 72 O    -0.00113    0.00616    0.00709

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.173000    1.505757   14.205098    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449244    3.721350   14.196274    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735348    1.503513   14.209698    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019154    3.719483   14.202277    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311409    4.480757   16.297506    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988034    2.288764   16.411093    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733638    4.452420   16.353983    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449158    2.261212   16.343007    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732883    5.933276   14.215758    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018969    8.175126   14.192942    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301162    5.945938   14.201652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584843    8.179121   14.192765    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589641    6.712421   16.290911    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293878    8.945298   16.298402    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018294    6.709996   16.285358    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284435    1.506697   14.219120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584123    3.719992   14.191880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150333    4.481637   16.271600    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583671    2.250606   16.287429    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164646    5.949703   14.191483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448011    8.175287   14.187300    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730371    8.926020   16.277129    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443037    6.702948   16.284697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162126    8.934014   16.277697    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283312    1.248488   20.079037    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176651    2.113053   19.049098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838037    2.135451   20.841914    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926038    4.090815   19.568048    ( 0.0000,  0.0000,  0.0000)
  52 H      3.961885    3.527040   17.824572    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745011    3.564494   20.060374    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951454    4.738388   19.047627    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499603    1.300690   20.759103    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272803    3.242762   19.970157    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418026    5.845163   20.836282    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682025    6.543768   20.951468    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813196    8.686902   20.054289    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004444    8.763870   19.023665    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604457    7.862422   20.427317    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971731    8.488654   18.987347    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646141    5.572076   20.253953    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516735    7.129443   20.530687    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481103    2.131697   19.992222    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909000    3.992724   19.328364    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095306    8.685390   19.950770    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856850    2.200990   21.021497    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029780    6.706351   21.061530    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829828    8.702389   19.995676    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252328    4.439429   19.944333    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999147    6.303684   20.824765    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:57:24  -7.03   +inf  -266.001492    2             
iter:   2  08:58:27  -6.78  -4.36  -266.001520    2             
iter:   3  08:59:30  -7.65  -4.45  -266.001470    2             

Converged after 3 iterations.

Dipole moment: (35.919392, 25.089854, -0.680490) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.485435
Potential:     +463.104221
External:        +0.000000
XC:            -122.280946
Entropy (-ST):   -0.549855
Local:          +10.935617
--------------------------
Free energy:   -266.276397
Extrapolated:  -266.001470

Fermi level: -2.87836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15202    0.23479
  0   295     -3.06311    0.21596
  0   296     -3.03204    0.20575
  0   297     -2.90834    0.14360

  1   294     -3.23826    0.24334
  1   295     -3.15285    0.23491
  1   296     -3.11109    0.22778
  1   297     -2.98941    0.18806



Forces in eV/Ang:
  0 Cu   -0.00174    0.00637    0.04280
  1 Cu    0.00457   -0.00399    0.04799
  2 Cu   -0.00437   -0.00278    0.04283
  3 Cu    0.00079   -0.00321    0.05002
  4 Cu    0.00219    0.00038    0.00295
  5 Cu    0.00398    0.02722   -0.01951
  6 Cu   -0.00111   -0.00314   -0.01479
  7 Cu    0.00430    0.02416   -0.00055
  8 Cu   -0.00068    0.00018    0.00037
  9 Cu    0.00028    0.00046   -0.00080
 10 Cu   -0.00057    0.00022   -0.00031
 11 Cu   -0.00140    0.00027   -0.00191
 12 Cu   -0.00146    0.00032    0.00058
 13 Cu   -0.00135    0.00201    0.00350
 14 Cu   -0.00002   -0.00031    0.00333
 15 Cu   -0.00257   -0.00013   -0.00297
 16 Cu   -0.00224    0.00376    0.04716
 17 Cu    0.00306    0.00656    0.03841
 18 Cu   -0.00044    0.00303    0.04622
 19 Cu    0.00587   -0.00144    0.04197
 20 Cu   -0.00273    0.00064   -0.01503
 21 Cu   -0.00791    0.02357   -0.00986
 22 Cu   -0.00775    0.01939   -0.01305
 23 Cu   -0.00071   -0.00065   -0.00009
 24 Cu   -0.00057    0.00035    0.00035
 25 Cu   -0.00065   -0.00044    0.00024
 26 Cu   -0.00078   -0.00068    0.00019
 27 Cu   -0.00106   -0.00025    0.00049
 28 Cu   -0.00147    0.00001    0.00168
 29 Cu   -0.00081   -0.00015   -0.00028
 30 Cu    0.00763    0.00143    0.04507
 31 Cu   -0.00353   -0.00703    0.03158
 32 Cu   -0.01196    0.03554    0.05607
 33 Cu   -0.00427    0.01391   -0.03115
 34 Cu   -0.00128    0.00018    0.00075
 35 Cu   -0.00054   -0.00010    0.00067
 36 Cu   -0.00131    0.00051   -0.00233
 37 Cu   -0.00159    0.00037    0.00132
 38 Cu    0.00441    0.00832    0.04188
 39 Cu   -0.00749   -0.00003    0.04298
 40 Cu   -0.00618    0.01384   -0.02799
 41 Cu    0.00558   -0.01814    0.00086
 42 Cu    0.01496    0.02008   -0.02579
 43 Cu   -0.00001   -0.00028    0.00007
 44 Cu   -0.00068    0.00035    0.00027
 45 Cu   -0.00102    0.00055    0.00103
 46 Cu   -0.00096   -0.00063   -0.00077
 47 Cu   -0.00183   -0.00062    0.00063
 48 H     0.00070    0.00140    0.00004
 49 H    -0.00060    0.00138   -0.00347
 50 H     0.00819   -0.00735   -0.00725
 51 H     0.01716   -0.00661    0.00368
 52 H     0.01518   -0.00211   -0.01676
 53 H     0.00896    0.00341    0.00408
 54 H     0.00615    0.00211    0.00292
 55 H     0.00823   -0.00226   -0.00761
 56 H     0.00804    0.00046    0.00284
 57 H     0.00434   -0.00903    0.00007
 58 H     0.00199   -0.00375   -0.00139
 59 H     0.00518   -0.00462    0.00187
 60 H     0.00389    0.00103   -0.01115
 61 H    -0.00164   -0.00565    0.00072
 62 H    -0.00184   -0.00574   -0.00391
 63 H    -0.00356   -0.01917   -0.01080
 64 H     0.01042   -0.01607    0.00379
 65 O     0.00881   -0.00152    0.00851
 66 O     0.01503   -0.00187    0.00125
 67 O    -0.00140   -0.00508    0.00471
 68 O     0.00288   -0.01119    0.00119
 69 O    -0.00300   -0.00481    0.00119
 70 O    -0.00657   -0.00290    0.01758
 71 O     0.02715   -0.01176   -0.00492
 72 O    -0.00104    0.01370    0.00883

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172991    1.505756   14.205099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449250    3.721353   14.196267    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735344    1.503515   14.209696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019137    3.719484   14.202259    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311387    4.480754   16.297513    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988023    2.288778   16.411107    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733638    4.452408   16.353996    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449132    2.261209   16.342964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732876    5.933273   14.215751    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018961    8.175130   14.192946    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301153    5.945933   14.201654    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584834    8.179114   14.192767    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589631    6.712413   16.290914    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293862    8.945297   16.298416    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018283    6.709989   16.285353    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284423    1.506696   14.219123    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584118    3.719991   14.191888    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150327    4.481638   16.271581    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583653    2.250611   16.287443    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164649    5.949699   14.191485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448007    8.175290   14.187303    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730362    8.926029   16.277140    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443031    6.702937   16.284689    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162109    8.934007   16.277701    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283329    1.248478   20.079044    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176673    2.113070   19.049131    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838078    2.135403   20.841831    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926185    4.090733   19.568048    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962011    3.527134   17.824650    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745094    3.564518   20.060411    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951518    4.738403   19.047664    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499656    1.300658   20.759008    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272885    3.242714   19.970175    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418053    5.845107   20.836288    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682028    6.543737   20.951453    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813198    8.686861   20.054313    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004459    8.763872   19.023701    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604446    7.862381   20.427322    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971722    8.488617   18.987348    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646172    5.572030   20.253932    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516779    7.129397   20.530689    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481138    2.131709   19.992229    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909139    3.992656   19.328307    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095284    8.685337   19.950768    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856906    2.200946   21.021467    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029769    6.706268   21.061537    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829845    8.702391   19.995682    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252603    4.439327   19.944258    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999124    6.303583   20.824792    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:02:22  -6.67   +inf  -266.001626    2             
iter:   2  09:03:25  -6.72  -4.28  -266.001538    2             
iter:   3  09:04:28  -7.45  -4.41  -266.001514    2             

Converged after 3 iterations.

Dipole moment: (35.920097, 25.089690, -0.680727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.873043
Potential:     +463.455855
External:        +0.000000
XC:            -122.244105
Entropy (-ST):   -0.549815
Local:          +10.934687
--------------------------
Free energy:   -266.276421
Extrapolated:  -266.001514

Fermi level: -2.87795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15149    0.23477
  0   295     -3.06274    0.21597
  0   296     -3.03171    0.20578
  0   297     -2.90792    0.14360

  1   294     -3.23776    0.24334
  1   295     -3.15236    0.23490
  1   296     -3.11068    0.22778
  1   297     -2.98906    0.18808



Forces in eV/Ang:
  0 Cu   -0.00147    0.00559    0.04521
  1 Cu    0.00419   -0.00343    0.05024
  2 Cu   -0.00387   -0.00350    0.04486
  3 Cu    0.00152   -0.00273    0.05216
  4 Cu    0.00266    0.00066    0.00612
  5 Cu    0.00502    0.02680   -0.01611
  6 Cu   -0.00223   -0.00288   -0.01168
  7 Cu    0.00369    0.02387    0.00301
  8 Cu   -0.00004    0.00013    0.00020
  9 Cu    0.00176    0.00015   -0.00014
 10 Cu   -0.00006    0.00039    0.00008
 11 Cu   -0.00241   -0.00021   -0.00113
 12 Cu   -0.00293   -0.00050   -0.00091
 13 Cu   -0.00214    0.00249    0.00155
 14 Cu    0.00011   -0.00090    0.00312
 15 Cu   -0.00132    0.00061   -0.00465
 16 Cu   -0.00307    0.00447    0.04903
 17 Cu    0.00281    0.00610    0.04012
 18 Cu   -0.00008    0.00391    0.04825
 19 Cu    0.00530   -0.00202    0.04409
 20 Cu   -0.00378    0.00040   -0.01241
 21 Cu   -0.00864    0.02381   -0.00729
 22 Cu   -0.00816    0.01959   -0.01079
 23 Cu   -0.00033   -0.00073   -0.00049
 24 Cu   -0.00139    0.00064   -0.00018
 25 Cu   -0.00186   -0.00042   -0.00037
 26 Cu   -0.00118   -0.00021   -0.00047
 27 Cu   -0.00127   -0.00072   -0.00169
 28 Cu   -0.00256    0.00081   -0.00112
 29 Cu   -0.00181   -0.00090   -0.00246
 30 Cu    0.00687    0.00078    0.04728
 31 Cu   -0.00389   -0.00648    0.03372
 32 Cu   -0.01235    0.03521    0.05916
 33 Cu   -0.00364    0.01418   -0.02819
 34 Cu   -0.00241    0.00017    0.00055
 35 Cu   -0.00096   -0.00052    0.00061
 36 Cu    0.00004   -0.00027   -0.00345
 37 Cu   -0.00199    0.00086   -0.00061
 38 Cu    0.00488    0.00908    0.04367
 39 Cu   -0.00665   -0.00053    0.04498
 40 Cu   -0.00547    0.01362   -0.02539
 41 Cu    0.00591   -0.01844    0.00357
 42 Cu    0.01608    0.02038   -0.02317
 43 Cu    0.00083   -0.00022   -0.00046
 44 Cu    0.00058    0.00057   -0.00033
 45 Cu   -0.00067    0.00152   -0.00203
 46 Cu    0.00030   -0.00143   -0.00283
 47 Cu   -0.00103    0.00010   -0.00212
 48 H     0.00054    0.00196    0.00019
 49 H    -0.00079    0.00146   -0.00438
 50 H     0.00883   -0.00733   -0.00738
 51 H     0.01844   -0.00668    0.00262
 52 H     0.01523   -0.00187   -0.01523
 53 H     0.00957    0.00311    0.00399
 54 H     0.00663    0.00202    0.00262
 55 H     0.00805   -0.00223   -0.00755
 56 H     0.00806    0.00133    0.00135
 57 H     0.00455   -0.00972    0.00005
 58 H     0.00194   -0.00419   -0.00127
 59 H     0.00574   -0.00461    0.00209
 60 H     0.00401    0.00116   -0.01279
 61 H    -0.00157   -0.00578    0.00081
 62 H    -0.00191   -0.00597   -0.00427
 63 H    -0.00430   -0.02047   -0.01201
 64 H     0.01096   -0.01709    0.00436
 65 O     0.01024   -0.00233    0.01137
 66 O     0.01594   -0.00397   -0.00659
 67 O    -0.00094   -0.00494    0.00675
 68 O     0.00194   -0.01321    0.00161
 69 O    -0.00414   -0.00401    0.00140
 70 O    -0.00968   -0.00329    0.02285
 71 O     0.02561   -0.01183   -0.00394
 72 O    -0.00045    0.02161    0.01097

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172982    1.505755   14.205100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449259    3.721356   14.196259    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735339    1.503517   14.209695    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019116    3.719484   14.202239    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311358    4.480749   16.297519    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.988008    2.288796   16.411120    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452393   16.354011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449103    2.261206   16.342908    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732869    5.933268   14.215741    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018951    8.175135   14.192950    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301140    5.945927   14.201655    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584822    8.179107   14.192768    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589618    6.712402   16.290914    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293840    8.945296   16.298428    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018267    6.709979   16.285344    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284406    1.506695   14.219126    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584111    3.719988   14.191897    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150322    4.481637   16.271555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583631    2.250617   16.287457    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164653    5.949695   14.191485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448005    8.175294   14.187306    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730352    8.926042   16.277147    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443027    6.702923   16.284676    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162090    8.934000   16.277701    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283347    1.248472   20.079052    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176694    2.113091   19.049153    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838137    2.135342   20.841729    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926369    4.090634   19.568046    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962167    3.527244   17.824737    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745200    3.564549   20.060455    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951598    4.738422   19.047706    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499724    1.300624   20.758893    ( 0.0000,  0.0000,  0.0000)
  56 H      4.272987    3.242659   19.970194    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418090    5.845028   20.836294    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682035    6.543696   20.951436    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813214    8.686809   20.054341    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004483    8.763876   19.023709    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604432    7.862328   20.427328    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971710    8.488567   18.987339    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646195    5.571943   20.253883    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516846    7.129315   20.530699    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481193    2.131717   19.992262    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909311    3.992570   19.328225    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095259    8.685273   19.950780    ( 0.0000,  0.0000,  0.0000)
  68 O      4.856962    2.200878   21.021431    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029767    6.706175   21.061547    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829841    8.702387   19.995737    ( 0.0000,  0.0000,  0.0000)
  71 O      1.252938    4.439198   19.944174    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999098    6.303532   20.824844    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:08:27  -5.68   +inf  -266.002474    3             
iter:   2  09:09:30  -5.45  -3.69  -266.002307    2             
iter:   3  09:10:33  -6.26  -3.80  -266.001505    2             
iter:   4  09:11:36  -7.01  -4.53  -266.001520    2             
iter:   5  09:12:39  -7.57  -4.84  -266.001532    2             

Converged after 5 iterations.

Dipole moment: (35.922056, 25.089110, -0.680537) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.590121
Potential:     +463.199671
External:        +0.000000
XC:            -122.270002
Entropy (-ST):   -0.549839
Local:          +10.933839
--------------------------
Free energy:   -266.276451
Extrapolated:  -266.001532

Fermi level: -2.87794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15156    0.23478
  0   295     -3.06270    0.21596
  0   296     -3.03166    0.20576
  0   297     -2.90791    0.14359

  1   294     -3.23780    0.24334
  1   295     -3.15242    0.23490
  1   296     -3.11069    0.22778
  1   297     -2.98905    0.18808



Forces in eV/Ang:
  0 Cu   -0.00153    0.00595    0.04436
  1 Cu    0.00427   -0.00353    0.04946
  2 Cu   -0.00404   -0.00320    0.04417
  3 Cu    0.00132   -0.00276    0.05146
  4 Cu    0.00247    0.00064    0.00391
  5 Cu    0.00473    0.02704   -0.01810
  6 Cu   -0.00187   -0.00288   -0.01373
  7 Cu    0.00384    0.02401    0.00098
  8 Cu   -0.00050   -0.00019    0.00101
  9 Cu    0.00089    0.00013   -0.00048
 10 Cu   -0.00021   -0.00013    0.00043
 11 Cu   -0.00168   -0.00013   -0.00138
 12 Cu   -0.00177    0.00006    0.00151
 13 Cu   -0.00142    0.00095    0.00407
 14 Cu   -0.00006   -0.00022    0.00380
 15 Cu   -0.00219   -0.00090   -0.00192
 16 Cu   -0.00279    0.00418    0.04842
 17 Cu    0.00290    0.00612    0.03957
 18 Cu   -0.00023    0.00352    0.04769
 19 Cu    0.00548   -0.00191    0.04341
 20 Cu   -0.00352    0.00038   -0.01400
 21 Cu   -0.00846    0.02373   -0.00915
 22 Cu   -0.00802    0.01946   -0.01246
 23 Cu   -0.00039   -0.00023   -0.00017
 24 Cu   -0.00098    0.00059    0.00091
 25 Cu   -0.00126   -0.00011    0.00029
 26 Cu   -0.00108   -0.00023    0.00091
 27 Cu   -0.00128    0.00043    0.00170
 28 Cu   -0.00191    0.00031    0.00276
 29 Cu   -0.00110    0.00062    0.00075
 30 Cu    0.00711    0.00107    0.04651
 31 Cu   -0.00377   -0.00659    0.03290
 32 Cu   -0.01225    0.03540    0.05735
 33 Cu   -0.00383    0.01419   -0.03016
 34 Cu   -0.00179   -0.00019    0.00147
 35 Cu   -0.00086   -0.00046    0.00090
 36 Cu   -0.00102    0.00019   -0.00089
 37 Cu   -0.00185   -0.00032    0.00258
 38 Cu    0.00475    0.00878    0.04308
 39 Cu   -0.00694   -0.00049    0.04432
 40 Cu   -0.00568    0.01358   -0.02701
 41 Cu    0.00583   -0.01842    0.00182
 42 Cu    0.01574    0.02024   -0.02516
 43 Cu    0.00027    0.00009    0.00011
 44 Cu    0.00005    0.00060    0.00082
 45 Cu   -0.00076    0.00087    0.00204
 46 Cu   -0.00045    0.00008    0.00040
 47 Cu   -0.00158   -0.00031    0.00191
 48 H     0.00070    0.00167    0.00023
 49 H    -0.00041    0.00131   -0.00386
 50 H     0.00840   -0.00719   -0.00699
 51 H     0.01661   -0.00611    0.00238
 52 H     0.01526   -0.00212   -0.01520
 53 H     0.00986    0.00278    0.00380
 54 H     0.00691    0.00185    0.00283
 55 H     0.00754   -0.00273   -0.00731
 56 H     0.00920    0.00014    0.00180
 57 H     0.00425   -0.00934    0.00008
 58 H     0.00183   -0.00455   -0.00125
 59 H     0.00527   -0.00452    0.00209
 60 H     0.00337    0.00093   -0.01082
 61 H    -0.00149   -0.00576    0.00065
 62 H    -0.00188   -0.00585   -0.00371
 63 H    -0.00340   -0.01807   -0.01053
 64 H     0.00978   -0.01515    0.00381
 65 O     0.01009   -0.00281    0.01132
 66 O     0.01610   -0.00249   -0.00029
 67 O    -0.00097   -0.00438    0.00598
 68 O     0.00153   -0.01219    0.00158
 69 O    -0.00399   -0.00377    0.00105
 70 O    -0.00980   -0.00339    0.02196
 71 O     0.02412   -0.01065   -0.00326
 72 O    -0.00060    0.02050    0.01025

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172971    1.505752   14.205103    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449271    3.721359   14.196249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735334    1.503519   14.209695    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019090    3.719483   14.202216    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311323    4.480744   16.297530    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987991    2.288815   16.411141    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733637    4.452377   16.354031    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449068    2.261200   16.342845    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732860    5.933264   14.215730    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018938    8.175141   14.192956    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301124    5.945921   14.201657    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584808    8.179099   14.192772    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589601    6.712392   16.290919    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293814    8.945296   16.298449    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018248    6.709971   16.285336    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284386    1.506692   14.219132    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584102    3.719983   14.191909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150315    4.481636   16.271527    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583603    2.250622   16.287478    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164657    5.949691   14.191486    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448003    8.175300   14.187312    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730340    8.926057   16.277161    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443021    6.702908   16.284664    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162066    8.933991   16.277706    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283365    1.248471   20.079060    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176715    2.113117   19.049163    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838216    2.135267   20.841603    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926594    4.090515   19.568041    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962361    3.527376   17.824841    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745334    3.564586   20.060508    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951698    4.738446   19.047754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499809    1.300587   20.758755    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273118    3.242591   19.970215    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418139    5.844924   20.836300    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682049    6.543642   20.951415    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813244    8.686747   20.054375    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004517    8.763882   19.023687    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604416    7.862261   20.427334    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971694    8.488503   18.987319    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646211    5.571812   20.253802    ( 0.0000,  0.0000,  0.0000)
  64 H      4.516939    7.129195   20.530720    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481274    2.131717   19.992326    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909522    3.992464   19.328129    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095233    8.685199   19.950808    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857020    2.200785   21.021388    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029775    6.706070   21.061562    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829811    8.702376   19.995853    ( 0.0000,  0.0000,  0.0000)
  71 O      1.253341    4.439039   19.944080    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999069    6.303538   20.824925    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:14:30  -5.83   +inf  -266.002390    2             
iter:   2  09:15:33  -5.51  -3.76  -266.002279    2             
iter:   3  09:16:36  -6.39  -3.83  -266.001564    2             
iter:   4  09:17:39  -7.15  -4.83  -266.001562    2             
iter:   5  09:18:43  -8.24  -5.10  -266.001567    2             

Converged after 5 iterations.

Dipole moment: (35.925375, 25.088728, -0.680195) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.657021
Potential:     +463.259471
External:        +0.000000
XC:            -122.261927
Entropy (-ST):   -0.549848
Local:          +10.932834
--------------------------
Free energy:   -266.276491
Extrapolated:  -266.001567

Fermi level: -2.87774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15137    0.23478
  0   295     -3.06252    0.21597
  0   296     -3.03149    0.20577
  0   297     -2.90773    0.14360

  1   294     -3.23757    0.24334
  1   295     -3.15221    0.23490
  1   296     -3.11049    0.22778
  1   297     -2.98884    0.18808



Forces in eV/Ang:
  0 Cu   -0.00156    0.00590    0.04396
  1 Cu    0.00432   -0.00357    0.04904
  2 Cu   -0.00405   -0.00319    0.04379
  3 Cu    0.00125   -0.00285    0.05100
  4 Cu    0.00246    0.00053    0.00430
  5 Cu    0.00462    0.02698   -0.01767
  6 Cu   -0.00176   -0.00298   -0.01321
  7 Cu    0.00392    0.02399    0.00134
  8 Cu   -0.00048   -0.00001    0.00068
  9 Cu    0.00084    0.00016   -0.00010
 10 Cu   -0.00025    0.00010    0.00036
 11 Cu   -0.00160   -0.00010   -0.00087
 12 Cu   -0.00199   -0.00010    0.00033
 13 Cu   -0.00155    0.00155    0.00259
 14 Cu   -0.00015   -0.00011    0.00265
 15 Cu   -0.00198   -0.00026   -0.00322
 16 Cu   -0.00277    0.00417    0.04798
 17 Cu    0.00289    0.00619    0.03916
 18 Cu   -0.00022    0.00355    0.04712
 19 Cu    0.00549   -0.00187    0.04297
 20 Cu   -0.00342    0.00047   -0.01365
 21 Cu   -0.00835    0.02374   -0.00879
 22 Cu   -0.00802    0.01947   -0.01196
 23 Cu   -0.00043   -0.00042    0.00010
 24 Cu   -0.00099    0.00046    0.00055
 25 Cu   -0.00117   -0.00029    0.00022
 26 Cu   -0.00098   -0.00026    0.00043
 27 Cu   -0.00119   -0.00021    0.00009
 28 Cu   -0.00197    0.00043    0.00090
 29 Cu   -0.00131   -0.00008   -0.00068
 30 Cu    0.00715    0.00106    0.04615
 31 Cu   -0.00376   -0.00663    0.03257
 32 Cu   -0.01224    0.03536    0.05776
 33 Cu   -0.00394    0.01409   -0.02966
 34 Cu   -0.00169    0.00007    0.00116
 35 Cu   -0.00085   -0.00041    0.00077
 36 Cu   -0.00071    0.00004   -0.00200
 37 Cu   -0.00176    0.00024    0.00088
 38 Cu    0.00472    0.00878    0.04261
 39 Cu   -0.00693   -0.00042    0.04389
 40 Cu   -0.00575    0.01369   -0.02662
 41 Cu    0.00579   -0.01829    0.00217
 42 Cu    0.01560    0.02027   -0.02473
 43 Cu    0.00023   -0.00005    0.00001
 44 Cu   -0.00002    0.00048    0.00050
 45 Cu   -0.00085    0.00093    0.00012
 46 Cu   -0.00029   -0.00058   -0.00100
 47 Cu   -0.00136   -0.00022    0.00004
 48 H     0.00138    0.00080    0.00065
 49 H     0.00063    0.00141   -0.00127
 50 H     0.00743   -0.00718   -0.00676
 51 H     0.01648   -0.00594    0.00152
 52 H     0.01537   -0.00196   -0.01431
 53 H     0.01048    0.00188    0.00378
 54 H     0.00780    0.00152    0.00322
 55 H     0.00672   -0.00422   -0.00758
 56 H     0.00991   -0.00019    0.00116
 57 H     0.00356   -0.00828    0.00058
 58 H     0.00098   -0.00499   -0.00115
 59 H     0.00325   -0.00458    0.00269
 60 H     0.00212    0.00052   -0.00489
 61 H    -0.00143   -0.00580    0.00071
 62 H    -0.00171   -0.00570   -0.00192
 63 H    -0.00098   -0.01268   -0.00661
 64 H     0.00723   -0.01073    0.00264
 65 O     0.00933   -0.00228    0.01011
 66 O     0.01585   -0.00262   -0.00094
 67 O    -0.00108   -0.00490    0.00532
 68 O     0.00253   -0.01195    0.00106
 69 O    -0.00326   -0.00476    0.00101
 70 O    -0.00855   -0.00317    0.01874
 71 O     0.02364   -0.01033   -0.00317
 72 O    -0.00006    0.01632    0.00882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172958    1.505750   14.205108    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449285    3.721363   14.196238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735329    1.503522   14.209696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019059    3.719481   14.202189    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311280    4.480737   16.297542    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987969    2.288836   16.411165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733635    4.452359   16.354053    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449024    2.261192   16.342767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732850    5.933260   14.215717    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018922    8.175149   14.192965    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301105    5.945914   14.201659    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584790    8.179090   14.192777    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589581    6.712381   16.290925    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293781    8.945296   16.298472    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018224    6.709961   16.285327    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284360    1.506690   14.219141    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584090    3.719978   14.191924    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150307    4.481634   16.271495    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583569    2.250628   16.287504    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164662    5.949687   14.191487    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448002    8.175307   14.187319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730325    8.926075   16.277176    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443014    6.702892   16.284650    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162037    8.933981   16.277712    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283387    1.248474   20.079071    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176740    2.113148   19.049168    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838319    2.135174   20.841448    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926869    4.090371   19.568030    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962602    3.527530   17.824961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745507    3.564629   20.060572    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951827    4.738475   19.047812    ( 0.0000,  0.0000,  0.0000)
  55 H      4.499914    1.300540   20.758587    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273286    3.242508   19.970237    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418201    5.844792   20.836308    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682066    6.543571   20.951390    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813286    8.686669   20.054417    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004558    8.763891   19.023649    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604396    7.862178   20.427341    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971672    8.488422   18.987293    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646226    5.571643   20.253697    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517056    7.129042   20.530748    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481384    2.131710   19.992425    ( 0.0000,  0.0000,  0.0000)
  66 O      3.909783    3.992337   19.328016    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095203    8.685110   19.950854    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857081    2.200661   21.021334    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029795    6.705947   21.061580    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829753    8.702356   19.996032    ( 0.0000,  0.0000,  0.0000)
  71 O      1.253828    4.438844   19.943972    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999038    6.303601   20.825037    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:20:23  -6.03   +inf  -266.002119    2             
iter:   2  09:21:26  -5.70  -3.85  -266.002076    2             
iter:   3  09:22:30  -6.59  -3.93  -266.001606    2             
iter:   4  09:23:33  -7.54  -5.00  -266.001603    2             

Converged after 4 iterations.

Dipole moment: (35.930167, 25.088054, -0.679718) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.612609
Potential:     +463.216860
External:        +0.000000
XC:            -122.262787
Entropy (-ST):   -0.549860
Local:          +10.931863
--------------------------
Free energy:   -266.276534
Extrapolated:  -266.001603

Fermi level: -2.87769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15134    0.23479
  0   295     -3.06247    0.21597
  0   296     -3.03145    0.20578
  0   297     -2.90768    0.14360

  1   294     -3.23751    0.24334
  1   295     -3.15217    0.23490
  1   296     -3.11043    0.22778
  1   297     -2.98875    0.18806



Forces in eV/Ang:
  0 Cu   -0.00163    0.00609    0.04309
  1 Cu    0.00440   -0.00379    0.04820
  2 Cu   -0.00417   -0.00304    0.04304
  3 Cu    0.00110   -0.00304    0.05021
  4 Cu    0.00232    0.00043    0.00312
  5 Cu    0.00438    0.02706   -0.01897
  6 Cu   -0.00147   -0.00308   -0.01444
  7 Cu    0.00404    0.02400    0.00004
  8 Cu   -0.00062   -0.00003    0.00016
  9 Cu    0.00033    0.00023   -0.00082
 10 Cu   -0.00040   -0.00001   -0.00031
 11 Cu   -0.00117    0.00003   -0.00146
 12 Cu   -0.00159    0.00010    0.00030
 13 Cu   -0.00125    0.00121    0.00273
 14 Cu   -0.00017    0.00021    0.00202
 15 Cu   -0.00221   -0.00060   -0.00293
 16 Cu   -0.00255    0.00400    0.04725
 17 Cu    0.00295    0.00639    0.03846
 18 Cu   -0.00031    0.00328    0.04630
 19 Cu    0.00566   -0.00163    0.04213
 20 Cu   -0.00319    0.00055   -0.01471
 21 Cu   -0.00818    0.02374   -0.00980
 22 Cu   -0.00793    0.01950   -0.01291
 23 Cu   -0.00045   -0.00027   -0.00035
 24 Cu   -0.00071    0.00027    0.00008
 25 Cu   -0.00081   -0.00019   -0.00017
 26 Cu   -0.00084   -0.00035    0.00002
 27 Cu   -0.00111    0.00006    0.00015
 28 Cu   -0.00160    0.00022    0.00120
 29 Cu   -0.00102    0.00029   -0.00052
 30 Cu    0.00732    0.00119    0.04533
 31 Cu   -0.00368   -0.00682    0.03179
 32 Cu   -0.01215    0.03539    0.05655
 33 Cu   -0.00408    0.01400   -0.03084
 34 Cu   -0.00131    0.00001    0.00067
 35 Cu   -0.00075   -0.00025    0.00021
 36 Cu   -0.00110    0.00024   -0.00197
 37 Cu   -0.00161   -0.00008    0.00086
 38 Cu    0.00459    0.00858    0.04190
 39 Cu   -0.00715   -0.00020    0.04311
 40 Cu   -0.00594    0.01378   -0.02770
 41 Cu    0.00574   -0.01819    0.00120
 42 Cu    0.01537    0.02024   -0.02573
 43 Cu   -0.00006    0.00007   -0.00046
 44 Cu   -0.00036    0.00039    0.00001
 45 Cu   -0.00093    0.00055    0.00044
 46 Cu   -0.00056   -0.00016   -0.00083
 47 Cu   -0.00149   -0.00041    0.00036
 48 H     0.00255   -0.00086    0.00125
 49 H     0.00233    0.00150    0.00305
 50 H     0.00554   -0.00729   -0.00639
 51 H     0.01571   -0.00579    0.00083
 52 H     0.01561   -0.00192   -0.01362
 53 H     0.01131    0.00069    0.00384
 54 H     0.00903    0.00109    0.00406
 55 H     0.00571   -0.00634   -0.00805
 56 H     0.01110   -0.00134    0.00110
 57 H     0.00244   -0.00636    0.00137
 58 H    -0.00014   -0.00542   -0.00107
 59 H    -0.00009   -0.00474    0.00358
 60 H     0.00022   -0.00014    0.00463
 61 H    -0.00139   -0.00584    0.00077
 62 H    -0.00144   -0.00541    0.00089
 63 H     0.00292   -0.00421   -0.00036
 64 H     0.00320   -0.00356    0.00067
 65 O     0.00780   -0.00117    0.00708
 66 O     0.01534   -0.00160    0.00053
 67 O    -0.00146   -0.00562    0.00346
 68 O     0.00395   -0.01036   -0.00022
 69 O    -0.00191   -0.00661    0.00081
 70 O    -0.00569   -0.00303    0.01230
 71 O     0.02388   -0.00991   -0.00351
 72 O     0.00023    0.00785    0.00575

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172940    1.505746   14.205112    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449300    3.721367   14.196223    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735321    1.503524   14.209695    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019023    3.719480   14.202157    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311230    4.480729   16.297557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987944    2.288859   16.411195    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733633    4.452341   16.354077    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448970    2.261179   16.342674    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732839    5.933255   14.215701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018902    8.175157   14.192974    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301081    5.945905   14.201660    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584769    8.179079   14.192783    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589556    6.712368   16.290931    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293742    8.945296   16.298502    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018196    6.709952   16.285316    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284331    1.506686   14.219152    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584075    3.719971   14.191939    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150294    4.481633   16.271456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583527    2.250633   16.287534    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164667    5.949683   14.191486    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447998    8.175315   14.187327    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730306    8.926097   16.277194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443005    6.702874   16.284634    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162002    8.933968   16.277721    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283418    1.248474   20.079088    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176778    2.113187   19.049185    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838443    2.135055   20.841261    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927205    4.090198   19.568009    ( 0.0000,  0.0000,  0.0000)
  52 H      3.962905    3.527710   17.825095    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745731    3.564674   20.060651    ( 0.0000,  0.0000,  0.0000)
  54 H      0.951996    4.738508   19.047885    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500038    1.300470   20.758380    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273507    3.242403   19.970259    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418272    5.844632   20.836320    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682083    6.543475   20.951361    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813327    8.686572   20.054474    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004601    8.763898   19.023631    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604372    7.862071   20.427351    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971645    8.488320   18.987269    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646257    5.571463   20.253587    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517186    7.128876   20.530778    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481526    2.131699   19.992554    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910104    3.992186   19.327889    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095168    8.684998   19.950914    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857155    2.200502   21.021264    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029822    6.705795   21.061603    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829672    8.702326   19.996263    ( 0.0000,  0.0000,  0.0000)
  71 O      1.254422    4.438605   19.943848    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999005    6.303698   20.825176    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:26  -6.50   +inf  -266.001794    2             
iter:   2  09:27:29  -6.45  -4.19  -266.001699    2             
iter:   3  09:28:32  -7.31  -4.27  -266.001648    2             
iter:   4  09:29:35  -8.05  -4.94  -266.001642    2             

Converged after 4 iterations.

Dipole moment: (35.936297, 25.087438, -0.679901) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.709026
Potential:     +463.301008
External:        +0.000000
XC:            -122.250430
Entropy (-ST):   -0.549860
Local:          +10.931735
--------------------------
Free energy:   -266.276573
Extrapolated:  -266.001642

Fermi level: -2.87766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15135    0.23479
  0   295     -3.06245    0.21597
  0   296     -3.03143    0.20578
  0   297     -2.90766    0.14361

  1   294     -3.23743    0.24334
  1   295     -3.15216    0.23491
  1   296     -3.11042    0.22778
  1   297     -2.98874    0.18807



Forces in eV/Ang:
  0 Cu   -0.00164    0.00602    0.04324
  1 Cu    0.00443   -0.00387    0.04829
  2 Cu   -0.00417   -0.00308    0.04312
  3 Cu    0.00107   -0.00314    0.05027
  4 Cu    0.00234    0.00025    0.00386
  5 Cu    0.00430    0.02691   -0.01809
  6 Cu   -0.00141   -0.00323   -0.01349
  7 Cu    0.00408    0.02389    0.00089
  8 Cu   -0.00073   -0.00002    0.00042
  9 Cu    0.00024    0.00018    0.00015
 10 Cu   -0.00039    0.00001    0.00029
 11 Cu   -0.00104   -0.00003   -0.00034
 12 Cu   -0.00164    0.00006    0.00039
 13 Cu   -0.00122    0.00130    0.00235
 14 Cu   -0.00038    0.00057    0.00176
 15 Cu   -0.00214   -0.00033   -0.00299
 16 Cu   -0.00257    0.00407    0.04731
 17 Cu    0.00294    0.00648    0.03854
 18 Cu   -0.00028    0.00341    0.04638
 19 Cu    0.00564   -0.00156    0.04228
 20 Cu   -0.00312    0.00070   -0.01396
 21 Cu   -0.00812    0.02384   -0.00905
 22 Cu   -0.00796    0.01957   -0.01209
 23 Cu   -0.00045   -0.00022    0.00036
 24 Cu   -0.00073    0.00020    0.00042
 25 Cu   -0.00068   -0.00021    0.00029
 26 Cu   -0.00077   -0.00026    0.00030
 27 Cu   -0.00106   -0.00038   -0.00000
 28 Cu   -0.00166    0.00029    0.00089
 29 Cu   -0.00120   -0.00010   -0.00038
 30 Cu    0.00733    0.00115    0.04544
 31 Cu   -0.00369   -0.00692    0.03191
 32 Cu   -0.01216    0.03527    0.05738
 33 Cu   -0.00416    0.01388   -0.02992
 34 Cu   -0.00112    0.00007    0.00096
 35 Cu   -0.00074   -0.00028    0.00067
 36 Cu   -0.00087    0.00014   -0.00161
 37 Cu   -0.00155    0.00032    0.00077
 38 Cu    0.00458    0.00864    0.04196
 39 Cu   -0.00712   -0.00011    0.04322
 40 Cu   -0.00597    0.01394   -0.02689
 41 Cu    0.00569   -0.01801    0.00188
 42 Cu    0.01530    0.02036   -0.02498
 43 Cu   -0.00017    0.00010    0.00003
 44 Cu   -0.00039    0.00032    0.00039
 45 Cu   -0.00093    0.00057    0.00039
 46 Cu   -0.00039   -0.00053   -0.00072
 47 Cu   -0.00129   -0.00034    0.00009
 48 H     0.00391   -0.00289    0.00181
 49 H     0.00438    0.00176    0.00858
 50 H     0.00355   -0.00716   -0.00587
 51 H     0.01555   -0.00547   -0.00023
 52 H     0.01580   -0.00173   -0.01226
 53 H     0.01189   -0.00090    0.00380
 54 H     0.01033    0.00055    0.00501
 55 H     0.00431   -0.00915   -0.00866
 56 H     0.01221   -0.00187    0.00042
 57 H     0.00118   -0.00425    0.00220
 58 H    -0.00180   -0.00618   -0.00109
 59 H    -0.00437   -0.00483    0.00425
 60 H    -0.00195   -0.00092    0.01608
 61 H    -0.00133   -0.00588    0.00076
 62 H    -0.00107   -0.00498    0.00426
 63 H     0.00779    0.00582    0.00742
 64 H    -0.00188    0.00482   -0.00208
 65 O     0.00418    0.00138    0.00060
 66 O     0.01595   -0.00156   -0.00151
 67 O    -0.00197   -0.00656   -0.00045
 68 O     0.00790   -0.00795   -0.00031
 69 O     0.00141   -0.00996    0.00011
 70 O     0.00111   -0.00204   -0.00156
 71 O     0.02233   -0.00786   -0.00449
 72 O     0.00095   -0.01204   -0.00009

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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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     1.172918    1.505742   14.205117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449316    3.721372   14.196208    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735312    1.503526   14.209697    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018982    3.719478   14.202122    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311170    4.480720   16.297575    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987914    2.288887   16.411232    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733628    4.452325   16.354102    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448903    2.261164   16.342561    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732824    5.933250   14.215684    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018879    8.175166   14.192986    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301055    5.945896   14.201663    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584744    8.179067   14.192790    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589525    6.712352   16.290939    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293695    8.945297   16.298537    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018161    6.709942   16.285303    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284296    1.506682   14.219166    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584056    3.719963   14.191958    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150279    4.481631   16.271410    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583478    2.250640   16.287569    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164671    5.949679   14.191485    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447993    8.175325   14.187338    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730283    8.926121   16.277216    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442994    6.702853   16.284614    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161960    8.933953   16.277730    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283468    1.248459   20.079114    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176840    2.113235   19.049244    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838583    2.134906   20.841037    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927614    4.089992   19.567975    ( 0.0000,  0.0000,  0.0000)
  52 H      3.963283    3.527915   17.825239    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746018    3.564714   20.060747    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952220    4.738543   19.047981    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500181    1.300358   20.758123    ( 0.0000,  0.0000,  0.0000)
  56 H      4.273795    3.242271   19.970280    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418350    5.844449   20.836344    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682092    6.543346   20.951327    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813347    8.686451   20.054553    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004635    8.763901   19.023694    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604343    7.861938   20.427362    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971614    8.488194   18.987267    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646330    5.571318   20.253511    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517306    7.128738   20.530797    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481686    2.131695   19.992686    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910503    3.992012   19.327738    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095123    8.684855   19.950972    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857264    2.200312   21.021177    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029841    6.705590   21.061627    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829597    8.702287   19.996486    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255135    4.438324   19.943698    ( 0.0000,  0.0000,  0.0000)
  72 O      4.998975    6.303736   20.825315    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:32:29  -6.28   +inf  -266.001885    2             
iter:   2  09:33:32  -6.17  -4.06  -266.001868    2             
iter:   3  09:34:35  -7.03  -4.15  -266.001691    2             
iter:   4  09:35:38  -8.05  -4.99  -266.001684    2             

Converged after 4 iterations.

Dipole moment: (35.942751, 25.086605, -0.679730) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.595426
Potential:     +463.195094
External:        +0.000000
XC:            -122.259568
Entropy (-ST):   -0.549863
Local:          +10.933147
--------------------------
Free energy:   -266.276615
Extrapolated:  -266.001684

Fermi level: -2.87757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15121    0.23479
  0   295     -3.06235    0.21597
  0   296     -3.03136    0.20579
  0   297     -2.90757    0.14361

  1   294     -3.23732    0.24333
  1   295     -3.15207    0.23491
  1   296     -3.11031    0.22778
  1   297     -2.98863    0.18806



Forces in eV/Ang:
  0 Cu   -0.00168    0.00619    0.04328
  1 Cu    0.00447   -0.00382    0.04842
  2 Cu   -0.00424   -0.00293    0.04323
  3 Cu    0.00097   -0.00306    0.05044
  4 Cu    0.00222    0.00043    0.00297
  5 Cu    0.00422    0.02720   -0.01900
  6 Cu   -0.00137   -0.00308   -0.01441
  7 Cu    0.00408    0.02411   -0.00001
  8 Cu   -0.00079    0.00017    0.00008
  9 Cu   -0.00016    0.00028   -0.00069
 10 Cu   -0.00052    0.00013   -0.00030
 11 Cu   -0.00071    0.00013   -0.00091
 12 Cu   -0.00126    0.00010    0.00056
 13 Cu   -0.00086    0.00100    0.00260
 14 Cu   -0.00037    0.00076    0.00107
 15 Cu   -0.00232   -0.00071   -0.00258
 16 Cu   -0.00243    0.00388    0.04750
 17 Cu    0.00302    0.00641    0.03872
 18 Cu   -0.00037    0.00318    0.04661
 19 Cu    0.00570   -0.00162    0.04241
 20 Cu   -0.00311    0.00052   -0.01471
 21 Cu   -0.00817    0.02362   -0.00977
 22 Cu   -0.00785    0.01937   -0.01280
 23 Cu   -0.00049   -0.00033   -0.00019
 24 Cu   -0.00055    0.00003    0.00013
 25 Cu   -0.00042   -0.00035   -0.00008
 26 Cu   -0.00065   -0.00033    0.00018
 27 Cu   -0.00099   -0.00011    0.00031
 28 Cu   -0.00123    0.00021    0.00145
 29 Cu   -0.00083    0.00017   -0.00004
 30 Cu    0.00746    0.00132    0.04552
 31 Cu   -0.00363   -0.00686    0.03203
 32 Cu   -0.01211    0.03548    0.05647
 33 Cu   -0.00413    0.01405   -0.03076
 34 Cu   -0.00085    0.00018    0.00067
 35 Cu   -0.00064   -0.00014    0.00011
 36 Cu   -0.00125    0.00020   -0.00134
 37 Cu   -0.00144   -0.00001    0.00109
 38 Cu    0.00453    0.00848    0.04219
 39 Cu   -0.00727   -0.00018    0.04338
 40 Cu   -0.00601    0.01375   -0.02765
 41 Cu    0.00564   -0.01819    0.00119
 42 Cu    0.01523    0.02009   -0.02569
 43 Cu   -0.00035   -0.00003   -0.00044
 44 Cu   -0.00060    0.00022    0.00010
 45 Cu   -0.00095    0.00034    0.00101
 46 Cu   -0.00074   -0.00018   -0.00042
 47 Cu   -0.00151   -0.00039    0.00072
 48 H     0.00505   -0.00464    0.00220
 49 H     0.00597    0.00205    0.01263
 50 H     0.00182   -0.00715   -0.00544
 51 H     0.01447   -0.00511   -0.00115
 52 H     0.01611   -0.00167   -0.01120
 53 H     0.01294   -0.00244    0.00363
 54 H     0.01188    0.00007    0.00575
 55 H     0.00347   -0.01104   -0.00915
 56 H     0.01386   -0.00325    0.00034
 57 H     0.00027   -0.00274    0.00302
 58 H    -0.00280   -0.00713   -0.00103
 59 H    -0.00780   -0.00496    0.00465
 60 H    -0.00328   -0.00148    0.02410
 61 H    -0.00125   -0.00603    0.00066
 62 H    -0.00086   -0.00482    0.00671
 63 H     0.01156    0.01287    0.01312
 64 H    -0.00578    0.01092   -0.00429
 65 O     0.00053    0.00428   -0.00691
 66 O     0.01512   -0.00059   -0.00041
 67 O    -0.00228   -0.00745   -0.00446
 68 O     0.01147   -0.00469   -0.00172
 69 O     0.00475   -0.01334   -0.00018
 70 O     0.00932   -0.00193   -0.01561
 71 O     0.02310   -0.00661   -0.00591
 72 O     0.00165   -0.03272   -0.00627

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|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172891    1.505738   14.205122    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449331    3.721378   14.196189    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735299    1.503528   14.209696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018937    3.719476   14.202083    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311101    4.480711   16.297597    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987881    2.288918   16.411279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733621    4.452312   16.354126    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448822    2.261142   16.342431    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732807    5.933244   14.215665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018853    8.175176   14.192998    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301027    5.945884   14.201665    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584715    8.179053   14.192799    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589489    6.712335   16.290948    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293641    8.945298   16.298581    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018121    6.709931   16.285291    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284258    1.506679   14.219183    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584034    3.719954   14.191977    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150257    4.481629   16.271357    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583419    2.250646   16.287611    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164673    5.949675   14.191482    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447984    8.175335   14.187349    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730254    8.926148   16.277245    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442979    6.702831   16.284594    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161909    8.933935   16.277745    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283546    1.248419   20.079153    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176937    2.113296   19.049374    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838732    2.134721   20.840777    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928101    4.089753   19.567923    ( 0.0000,  0.0000,  0.0000)
  52 H      3.963750    3.528142   17.825387    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746382    3.564739   20.060863    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952515    4.738579   19.048110    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500340    1.300188   20.757810    ( 0.0000,  0.0000,  0.0000)
  56 H      4.274167    3.242105   19.970299    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418430    5.844249   20.836384    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682086    6.543176   20.951286    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813323    8.686302   20.054658    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004650    8.763896   19.023895    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604308    7.861772   20.427376    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971578    8.488042   18.987301    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646472    5.571252   20.253507    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517393    7.128665   20.530790    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481847    2.131716   19.992780    ( 0.0000,  0.0000,  0.0000)
  66 O      3.910985    3.991819   19.327569    ( 0.0000,  0.0000,  0.0000)
  67 O      1.095066    8.684669   19.951004    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857435    2.200104   21.021066    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029834    6.705307   21.061651    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829577    8.702240   19.996621    ( 0.0000,  0.0000,  0.0000)
  71 O      1.255985    4.438003   19.943512    ( 0.0000,  0.0000,  0.0000)
  72 O      4.998952    6.303588   20.825420    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:39:37  -6.54   +inf  -266.001820    2             
iter:   2  09:40:40  -6.86  -4.36  -266.001776    2             
iter:   3  09:41:43  -7.69  -4.46  -266.001764    2             

Converged after 3 iterations.

Dipole moment: (35.947961, 25.085640, -0.679763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.817252
Potential:     +463.394087
External:        +0.000000
XC:            -122.239924
Entropy (-ST):   -0.549845
Local:          +10.936248
--------------------------
Free energy:   -266.276686
Extrapolated:  -266.001764

Fermi level: -2.87733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15099    0.23479
  0   295     -3.06214    0.21597
  0   296     -3.03117    0.20580
  0   297     -2.90735    0.14362

  1   294     -3.23701    0.24333
  1   295     -3.15182    0.23491
  1   296     -3.11010    0.22778
  1   297     -2.98841    0.18807



Forces in eV/Ang:
  0 Cu   -0.00163    0.00598    0.04397
  1 Cu    0.00442   -0.00386    0.04897
  2 Cu   -0.00414   -0.00309    0.04386
  3 Cu    0.00112   -0.00314    0.05096
  4 Cu    0.00234    0.00023    0.00479
  5 Cu    0.00435    0.02691   -0.01705
  6 Cu   -0.00148   -0.00322   -0.01238
  7 Cu    0.00403    0.02391    0.00196
  8 Cu   -0.00076    0.00014   -0.00000
  9 Cu    0.00000    0.00014    0.00029
 10 Cu   -0.00042    0.00020    0.00005
 11 Cu   -0.00070   -0.00004    0.00026
 12 Cu   -0.00168   -0.00009   -0.00054
 13 Cu   -0.00094    0.00135    0.00090
 14 Cu   -0.00039    0.00106    0.00017
 15 Cu   -0.00192   -0.00016   -0.00407
 16 Cu   -0.00261    0.00410    0.04801
 17 Cu    0.00290    0.00647    0.03921
 18 Cu   -0.00024    0.00346    0.04701
 19 Cu    0.00560   -0.00159    0.04295
 20 Cu   -0.00323    0.00065   -0.01301
 21 Cu   -0.00817    0.02382   -0.00808
 22 Cu   -0.00801    0.01949   -0.01106
 23 Cu   -0.00034   -0.00028    0.00034
 24 Cu   -0.00070   -0.00004   -0.00002
 25 Cu   -0.00054   -0.00036    0.00004
 26 Cu   -0.00063   -0.00011   -0.00019
 27 Cu   -0.00100   -0.00070   -0.00140
 28 Cu   -0.00155    0.00040   -0.00055
 29 Cu   -0.00129   -0.00050   -0.00126
 30 Cu    0.00730    0.00114    0.04618
 31 Cu   -0.00372   -0.00689    0.03274
 32 Cu   -0.01222    0.03526    0.05835
 33 Cu   -0.00417    0.01389   -0.02883
 34 Cu   -0.00081    0.00028    0.00049
 35 Cu   -0.00072   -0.00024    0.00031
 36 Cu   -0.00076   -0.00003   -0.00228
 37 Cu   -0.00145    0.00054   -0.00037
 38 Cu    0.00459    0.00867    0.04262
 39 Cu   -0.00706   -0.00010    0.04391
 40 Cu   -0.00597    0.01396   -0.02590
 41 Cu    0.00568   -0.01800    0.00286
 42 Cu    0.01536    0.02032   -0.02399
 43 Cu   -0.00033    0.00002   -0.00029
 44 Cu   -0.00037    0.00021   -0.00002
 45 Cu   -0.00081    0.00037   -0.00056
 46 Cu   -0.00017   -0.00074   -0.00175
 47 Cu   -0.00103   -0.00017   -0.00139
 48 H     0.00500   -0.00443    0.00198
 49 H     0.00615    0.00263    0.01265
 50 H     0.00262   -0.00707   -0.00570
 51 H     0.01517   -0.00480   -0.00273
 52 H     0.01649   -0.00127   -0.00882
 53 H     0.01428   -0.00393    0.00312
 54 H     0.01339   -0.00005    0.00522
 55 H     0.00352   -0.01149   -0.00965
 56 H     0.01522   -0.00303   -0.00121
 57 H     0.00056   -0.00374    0.00331
 58 H    -0.00293   -0.00886   -0.00105
 59 H    -0.00794   -0.00513    0.00405
 60 H    -0.00261   -0.00146    0.02280
 61 H    -0.00103   -0.00640    0.00028
 62 H    -0.00098   -0.00533    0.00656
 63 H     0.01196    0.01133    0.01275
 64 H    -0.00585    0.00941   -0.00473
 65 O    -0.00281    0.00790   -0.01367
 66 O     0.01540   -0.00161   -0.00660
 67 O    -0.00186   -0.00849   -0.00783
 68 O     0.01564   -0.00311   -0.00264
 69 O     0.00778   -0.01699   -0.00032
 70 O     0.01763   -0.00224   -0.02743
 71 O     0.02342   -0.00535   -0.00771
 72 O     0.00334   -0.05096   -0.01136

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172858    1.505734   14.205127    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449345    3.721386   14.196172    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735284    1.503532   14.209696    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018888    3.719474   14.202045    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311020    4.480700   16.297616    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987842    2.288957   16.411329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733611    4.452305   16.354148    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448727    2.261119   16.342271    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732788    5.933237   14.215648    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018823    8.175184   14.193011    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300995    5.945870   14.201668    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584681    8.179037   14.192807    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589447    6.712312   16.290949    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293577    8.945301   16.298622    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018072    6.709917   16.285270    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284215    1.506677   14.219202    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584007    3.719943   14.191999    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150230    4.481627   16.271290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583351    2.250656   16.287651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164672    5.949671   14.191477    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447973    8.175347   14.187360    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730219    8.926177   16.277271    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442963    6.702804   16.284562    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161850    8.933916   16.277750    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283657    1.248349   20.079206    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177078    2.113376   19.049589    ( 0.0000,  0.0000,  0.0000)
  50 H      5.838896    2.134492   20.840474    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928687    4.089478   19.567846    ( 0.0000,  0.0000,  0.0000)
  52 H      3.964325    3.528380   17.825519    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746844    3.564737   20.060998    ( 0.0000,  0.0000,  0.0000)
  54 H      0.952902    4.738614   19.048272    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500520    1.299943   20.757428    ( 0.0000,  0.0000,  0.0000)
  56 H      4.274644    3.241909   19.970308    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418514    5.844024   20.836446    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682061    6.542946   20.951238    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813246    8.686119   20.054789    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004648    8.763880   19.024249    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604267    7.861565   20.427391    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971536    8.487855   18.987380    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646697    5.571265   20.253586    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517440    7.128657   20.530751    ( 0.0000,  0.0000,  0.0000)
  65 O      7.481988    2.131791   19.992782    ( 0.0000,  0.0000,  0.0000)
  66 O      3.911568    3.991606   19.327347    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094996    8.684428   19.950984    ( 0.0000,  0.0000,  0.0000)
  68 O      4.857708    2.199880   21.020928    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029774    6.704909   21.061674    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829676    8.702180   19.996572    ( 0.0000,  0.0000,  0.0000)
  71 O      1.256997    4.437646   19.943273    ( 0.0000,  0.0000,  0.0000)
  72 O      4.998949    6.303098   20.825450    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:45:42  -6.11   +inf  -266.002014    2             
iter:   2  09:46:46  -6.14  -4.00  -266.002034    2             
iter:   3  09:47:49  -6.95  -4.11  -266.001853    2             
iter:   4  09:48:52  -7.28  -4.59  -266.001860    2             
iter:   5  09:49:55  -8.02  -4.90  -266.001857    2             

Converged after 5 iterations.

Dipole moment: (35.950698, 25.084333, -0.679074) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.712719
Potential:     +463.302144
External:        +0.000000
XC:            -122.254618
Entropy (-ST):   -0.549852
Local:          +10.938262
--------------------------
Free energy:   -266.276783
Extrapolated:  -266.001857

Fermi level: -2.87668

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15037    0.23479
  0   295     -3.06148    0.21597
  0   296     -3.03053    0.20581
  0   297     -2.90670    0.14362

  1   294     -3.23633    0.24333
  1   295     -3.15120    0.23491
  1   296     -3.10945    0.22779
  1   297     -2.98779    0.18808



Forces in eV/Ang:
  0 Cu   -0.00160    0.00606    0.04429
  1 Cu    0.00442   -0.00367    0.04938
  2 Cu   -0.00416   -0.00303    0.04416
  3 Cu    0.00114   -0.00293    0.05136
  4 Cu    0.00228    0.00032    0.00367
  5 Cu    0.00434    0.02704   -0.01778
  6 Cu   -0.00138   -0.00313   -0.01318
  7 Cu    0.00405    0.02398    0.00123
  8 Cu   -0.00126   -0.00011    0.00019
  9 Cu   -0.00039    0.00016    0.00010
 10 Cu   -0.00028   -0.00014    0.00030
 11 Cu   -0.00025   -0.00011    0.00015
 12 Cu   -0.00106    0.00022   -0.00002
 13 Cu   -0.00154    0.00088    0.00118
 14 Cu   -0.00104    0.00069    0.00030
 15 Cu   -0.00186   -0.00037   -0.00262
 16 Cu   -0.00259    0.00401    0.04845
 17 Cu    0.00293    0.00628    0.03959
 18 Cu   -0.00026    0.00336    0.04751
 19 Cu    0.00560   -0.00175    0.04336
 20 Cu   -0.00333    0.00052   -0.01356
 21 Cu   -0.00813    0.02379   -0.00902
 22 Cu   -0.00800    0.01930   -0.01173
 23 Cu   -0.00031    0.00011    0.00023
 24 Cu   -0.00052    0.00001    0.00051
 25 Cu   -0.00029   -0.00021    0.00026
 26 Cu   -0.00076   -0.00006    0.00056
 27 Cu   -0.00098   -0.00023   -0.00039
 28 Cu   -0.00116    0.00009   -0.00011
 29 Cu   -0.00090    0.00021   -0.00065
 30 Cu    0.00731    0.00123    0.04652
 31 Cu   -0.00374   -0.00673    0.03305
 32 Cu   -0.01229    0.03542    0.05776
 33 Cu   -0.00427    0.01407   -0.02959
 34 Cu   -0.00060    0.00005    0.00097
 35 Cu   -0.00093   -0.00022    0.00036
 36 Cu   -0.00093    0.00004   -0.00088
 37 Cu   -0.00125   -0.00004    0.00018
 38 Cu    0.00459    0.00862    0.04305
 39 Cu   -0.00708   -0.00030    0.04430
 40 Cu   -0.00598    0.01380   -0.02649
 41 Cu    0.00573   -0.01810    0.00212
 42 Cu    0.01528    0.02020   -0.02496
 43 Cu   -0.00072    0.00018   -0.00015
 44 Cu   -0.00055    0.00019    0.00049
 45 Cu   -0.00107    0.00042   -0.00025
 46 Cu   -0.00075   -0.00023   -0.00080
 47 Cu   -0.00140   -0.00041   -0.00047
 48 H     0.00291   -0.00111    0.00122
 49 H     0.00366    0.00256    0.00399
 50 H     0.00603   -0.00639   -0.00494
 51 H     0.01388   -0.00373   -0.00417
 52 H     0.01618   -0.00152   -0.00755
 53 H     0.01471   -0.00344    0.00179
 54 H     0.01270   -0.00001    0.00304
 55 H     0.00400   -0.00775   -0.00727
 56 H     0.01554   -0.00229   -0.00299
 57 H     0.00281   -0.00840    0.00190
 58 H    -0.00088   -0.00988   -0.00076
 59 H    -0.00195   -0.00453    0.00287
 60 H     0.00044   -0.00059    0.00479
 61 H    -0.00074   -0.00651    0.00019
 62 H    -0.00156   -0.00595    0.00147
 63 H     0.00506   -0.00299    0.00155
 64 H     0.00071   -0.00313   -0.00072
 65 O     0.00085    0.00357   -0.00619
 66 O     0.01821   -0.00352    0.00149
 67 O    -0.00024   -0.00464   -0.00298
 68 O     0.01118   -0.00678    0.00168
 69 O     0.00490   -0.01089   -0.00081
 70 O     0.01001   -0.00401   -0.01122
 71 O     0.01389   -0.00102   -0.00208
 72 O     0.00226   -0.02843   -0.00541

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172811    1.505729   14.205132    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449356    3.721394   14.196155    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735266    1.503534   14.209699    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018836    3.719470   14.202008    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310928    4.480690   16.297637    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987791    2.289000   16.411383    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733591    4.452303   16.354163    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448613    2.261090   16.342081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732766    5.933233   14.215629    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018787    8.175193   14.193029    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300960    5.945853   14.201672    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584641    8.179021   14.192820    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589395    6.712286   16.290947    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293503    8.945304   16.298663    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018015    6.709903   16.285244    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284168    1.506674   14.219229    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583972    3.719931   14.192024    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150196    4.481624   16.271217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583270    2.250665   16.287695    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164665    5.949668   14.191471    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447957    8.175361   14.187376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730174    8.926211   16.277296    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442941    6.702773   16.284524    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161778    8.933892   16.277752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283793    1.248270   20.079270    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177255    2.113481   19.049838    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839115    2.134211   20.840118    ( 0.0000,  0.0000,  0.0000)
  51 H      2.929396    4.089161   19.567714    ( 0.0000,  0.0000,  0.0000)
  52 H      3.965045    3.528649   17.825675    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747446    3.564702   20.061148    ( 0.0000,  0.0000,  0.0000)
  54 H      0.953409    4.738648   19.048461    ( 0.0000,  0.0000,  0.0000)
  55 H      4.500733    1.299631   20.756972    ( 0.0000,  0.0000,  0.0000)
  56 H      4.275272    3.241669   19.970284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418625    5.843719   20.836525    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682028    6.542622   20.951183    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813151    8.685894   20.054948    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004652    8.763859   19.024648    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604222    7.861300   20.427406    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971481    8.487615   18.987471    ( 0.0000,  0.0000,  0.0000)
  63 H      4.646972    5.571258   20.253676    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517494    7.128624   20.530705    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482134    2.131899   19.992728    ( 0.0000,  0.0000,  0.0000)
  66 O      3.912315    3.991340   19.327117    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094925    8.684145   19.950936    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858078    2.199605   21.020785    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029669    6.704407   21.061691    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829868    8.702085   19.996420    ( 0.0000,  0.0000,  0.0000)
  71 O      1.258146    4.437275   19.943011    ( 0.0000,  0.0000,  0.0000)
  72 O      4.998965    6.302349   20.825432    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:55:00  -5.90   +inf  -266.002304    2             
iter:   2  09:56:04  -5.84  -3.89  -266.002290    2             
iter:   3  09:57:07  -6.74  -3.96  -266.001938    2             
iter:   4  09:58:10  -7.04  -4.68  -266.001929    2             
iter:   5  09:59:13  -7.85  -4.78  -266.001925    2             

Converged after 5 iterations.

Dipole moment: (35.951548, 25.082884, -0.678031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.682552
Potential:     +463.280442
External:        +0.000000
XC:            -122.262863
Entropy (-ST):   -0.549863
Local:          +10.937980
--------------------------
Free energy:   -266.276856
Extrapolated:  -266.001925

Fermi level: -2.87564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14932    0.23479
  0   295     -3.06044    0.21597
  0   296     -3.02955    0.20583
  0   297     -2.90566    0.14362

  1   294     -3.23526    0.24333
  1   295     -3.15015    0.23491
  1   296     -3.10842    0.22779
  1   297     -2.98678    0.18810



Forces in eV/Ang:
  0 Cu   -0.00146    0.00590    0.04495
  1 Cu    0.00437   -0.00325    0.04999
  2 Cu   -0.00405   -0.00311    0.04479
  3 Cu    0.00136   -0.00252    0.05187
  4 Cu    0.00252    0.00041    0.00341
  5 Cu    0.00456    0.02697   -0.01745
  6 Cu   -0.00146   -0.00303   -0.01300
  7 Cu    0.00409    0.02392    0.00166
  8 Cu   -0.00153   -0.00044    0.00027
  9 Cu   -0.00070   -0.00004    0.00006
 10 Cu   -0.00006   -0.00061    0.00041
 11 Cu    0.00018   -0.00038   -0.00017
 12 Cu   -0.00031    0.00048   -0.00103
 13 Cu   -0.00212    0.00020   -0.00036
 14 Cu   -0.00181    0.00061   -0.00120
 15 Cu   -0.00191   -0.00078   -0.00281
 16 Cu   -0.00280    0.00410    0.04902
 17 Cu    0.00278    0.00584    0.04015
 18 Cu   -0.00010    0.00349    0.04802
 19 Cu    0.00546   -0.00214    0.04398
 20 Cu   -0.00368    0.00039   -0.01314
 21 Cu   -0.00810    0.02384   -0.00929
 22 Cu   -0.00822    0.01914   -0.01162
 23 Cu   -0.00020    0.00065   -0.00006
 24 Cu   -0.00035    0.00019    0.00055
 25 Cu   -0.00009    0.00017    0.00008
 26 Cu   -0.00096    0.00014    0.00082
 27 Cu   -0.00070    0.00026   -0.00082
 28 Cu   -0.00083   -0.00027   -0.00129
 29 Cu   -0.00063    0.00107   -0.00153
 30 Cu    0.00704    0.00117    0.04729
 31 Cu   -0.00390   -0.00632    0.03361
 32 Cu   -0.01262    0.03551    0.05832
 33 Cu   -0.00447    0.01426   -0.02948
 34 Cu   -0.00053   -0.00036    0.00084
 35 Cu   -0.00108   -0.00030    0.00009
 36 Cu   -0.00093    0.00008   -0.00100
 37 Cu   -0.00054   -0.00051   -0.00106
 38 Cu    0.00465    0.00873    0.04350
 39 Cu   -0.00679   -0.00069    0.04486
 40 Cu   -0.00592    0.01366   -0.02614
 41 Cu    0.00595   -0.01819    0.00226
 42 Cu    0.01545    0.02025   -0.02530
 43 Cu   -0.00106    0.00049   -0.00014
 44 Cu   -0.00051    0.00032    0.00069
 45 Cu   -0.00140    0.00037   -0.00149
 46 Cu   -0.00130    0.00042   -0.00110
 47 Cu   -0.00134   -0.00050   -0.00095
 48 H    -0.00006    0.00398    0.00031
 49 H     0.00017    0.00235   -0.00865
 50 H     0.01104   -0.00647   -0.00508
 51 H     0.01424   -0.00327   -0.00585
 52 H     0.01617   -0.00156   -0.00569
 53 H     0.01635   -0.00252    0.00035
 54 H     0.01233    0.00045   -0.00071
 55 H     0.00589   -0.00225   -0.00492
 56 H     0.01626   -0.00219   -0.00447
 57 H     0.00566   -0.01444    0.00036
 58 H     0.00288   -0.01117   -0.00029
 59 H     0.00802   -0.00427    0.00158
 60 H     0.00451    0.00066   -0.02023
 61 H    -0.00006   -0.00661   -0.00003
 62 H    -0.00235   -0.00726   -0.00517
 63 H    -0.00519   -0.02455   -0.01572
 64 H     0.01137   -0.02219    0.00580
 65 O     0.00933   -0.00298    0.00864
 66 O     0.01827   -0.00476    0.00593
 67 O     0.00176   -0.00227    0.00542
 68 O     0.00270   -0.01400    0.00260
 69 O    -0.00247   -0.00344    0.00004
 70 O    -0.00677   -0.00727    0.01874
 71 O     0.00976   -0.00165    0.00398
 72 O     0.00176    0.01828    0.00643

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172748    1.505718   14.205139    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449358    3.721401   14.196137    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735247    1.503530   14.209705    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018786    3.719462   14.201970    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310831    4.480683   16.297648    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987720    2.289042   16.411427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733552    4.452305   16.354156    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448478    2.261051   16.341858    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732741    5.933236   14.215608    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018747    8.175203   14.193053    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300925    5.945838   14.201678    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584590    8.179006   14.192843    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589335    6.712261   16.290937    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293420    8.945302   16.298692    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017950    6.709900   16.285203    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284116    1.506667   14.219263    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583926    3.719915   14.192050    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150154    4.481620   16.271136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583183    2.250668   16.287730    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164646    5.949670   14.191464    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447935    8.175377   14.187400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730115    8.926249   16.277308    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442905    6.702747   16.284476    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161692    8.933861   16.277746    ( 0.0000,  0.0000,  0.0000)
  48 H      0.283927    1.248232   20.079339    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177437    2.113612   19.049997    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839444    2.133871   20.839699    ( 0.0000,  0.0000,  0.0000)
  51 H      2.930245    4.088803   19.567504    ( 0.0000,  0.0000,  0.0000)
  52 H      3.965927    3.528949   17.825873    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748222    3.564641   20.061300    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954048    4.738687   19.048640    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501001    1.299303   20.756456    ( 0.0000,  0.0000,  0.0000)
  56 H      4.276075    3.241383   19.970210    ( 0.0000,  0.0000,  0.0000)
  57 H      0.418794    5.843264   20.836608    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682027    6.542182   20.951125    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813139    8.685626   20.055122    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004702    8.763845   19.024839    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604178    7.860969   20.427419    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971402    8.487303   18.987508    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647198    5.571006   20.253599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.517664    7.128366   20.530716    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482374    2.131977   19.992764    ( 0.0000,  0.0000,  0.0000)
  66 O      3.913246    3.991002   19.326925    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094872    8.683839   19.950943    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858472    2.199197   21.020648    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029588    6.703865   21.061709    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829992    8.701919   19.996461    ( 0.0000,  0.0000,  0.0000)
  71 O      1.259407    4.436884   19.942786    ( 0.0000,  0.0000,  0.0000)
  72 O      4.998994    6.301789   20.825483    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:02:08  -5.58   +inf  -266.003019    2             
iter:   2  10:03:12  -5.47  -3.73  -266.002845    2             
iter:   3  10:04:15  -6.36  -3.79  -266.002049    2             
iter:   4  10:05:18  -6.79  -4.65  -266.002021    2             
iter:   5  10:06:22  -7.67  -4.83  -266.002021    2             

Converged after 5 iterations.

Dipole moment: (35.955613, 25.081930, -0.677485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.587052
Potential:     +463.196765
External:        +0.000000
XC:            -122.271705
Entropy (-ST):   -0.549862
Local:          +10.934902
--------------------------
Free energy:   -266.276952
Extrapolated:  -266.002021

Fermi level: -2.87513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14881    0.23479
  0   295     -3.05991    0.21597
  0   296     -3.02904    0.20583
  0   297     -2.90514    0.14362

  1   294     -3.23468    0.24332
  1   295     -3.14966    0.23491
  1   296     -3.10790    0.22779
  1   297     -2.98629    0.18811



Forces in eV/Ang:
  0 Cu   -0.00155    0.00600    0.04480
  1 Cu    0.00439   -0.00330    0.04986
  2 Cu   -0.00406   -0.00302    0.04466
  3 Cu    0.00128   -0.00256    0.05181
  4 Cu    0.00240    0.00051    0.00347
  5 Cu    0.00447    0.02717   -0.01751
  6 Cu   -0.00151   -0.00299   -0.01305
  7 Cu    0.00402    0.02411    0.00157
  8 Cu   -0.00119   -0.00005    0.00011
  9 Cu   -0.00088    0.00001   -0.00018
 10 Cu   -0.00036   -0.00020    0.00017
 11 Cu    0.00017   -0.00016    0.00010
 12 Cu   -0.00056    0.00010    0.00067
 13 Cu   -0.00085   -0.00022    0.00146
 14 Cu   -0.00096    0.00128   -0.00092
 15 Cu   -0.00216   -0.00149   -0.00180
 16 Cu   -0.00271    0.00399    0.04893
 17 Cu    0.00287    0.00589    0.03999
 18 Cu   -0.00018    0.00338    0.04800
 19 Cu    0.00547   -0.00210    0.04385
 20 Cu   -0.00360    0.00032   -0.01325
 21 Cu   -0.00825    0.02362   -0.00915
 22 Cu   -0.00813    0.01902   -0.01163
 23 Cu   -0.00030    0.00028   -0.00013
 24 Cu   -0.00041   -0.00010    0.00041
 25 Cu   -0.00001   -0.00011   -0.00005
 26 Cu   -0.00064    0.00011    0.00067
 27 Cu   -0.00074    0.00030    0.00069
 28 Cu   -0.00089    0.00002    0.00129
 29 Cu   -0.00067    0.00105    0.00064
 30 Cu    0.00716    0.00129    0.04708
 31 Cu   -0.00385   -0.00635    0.03353
 32 Cu   -0.01254    0.03561    0.05805
 33 Cu   -0.00437    0.01433   -0.02946
 34 Cu   -0.00025   -0.00002    0.00065
 35 Cu   -0.00070   -0.00017   -0.00004
 36 Cu   -0.00129    0.00007   -0.00015
 37 Cu   -0.00079   -0.00054    0.00085
 38 Cu    0.00465    0.00863    0.04345
 39 Cu   -0.00687   -0.00066    0.04476
 40 Cu   -0.00593    0.01362   -0.02624
 41 Cu    0.00580   -0.01826    0.00223
 42 Cu    0.01544    0.02008   -0.02515
 43 Cu   -0.00090    0.00016   -0.00030
 44 Cu   -0.00056    0.00016    0.00052
 45 Cu   -0.00105   -0.00002    0.00109
 46 Cu   -0.00096    0.00070    0.00057
 47 Cu   -0.00112   -0.00031    0.00111
 48 H    -0.00106    0.00609   -0.00003
 49 H    -0.00038    0.00253   -0.01304
 50 H     0.01264   -0.00760   -0.00578
 51 H     0.01607   -0.00366   -0.00743
 52 H     0.01721   -0.00119   -0.00345
 53 H     0.01943   -0.00328   -0.00066
 54 H     0.01441    0.00042   -0.00296
 55 H     0.00768   -0.00049   -0.00479
 56 H     0.01888   -0.00473   -0.00419
 57 H     0.00609   -0.01611    0.00070
 58 H     0.00544   -0.01306    0.00009
 59 H     0.01322   -0.00487    0.00122
 60 H     0.00552    0.00076   -0.02710
 61 H     0.00098   -0.00651   -0.00059
 62 H    -0.00255   -0.00828   -0.00619
 63 H    -0.00810   -0.03243   -0.02225
 64 H     0.01562   -0.02962    0.00833
 65 O     0.01392   -0.00401    0.01373
 66 O     0.01580   -0.00367   -0.00042
 67 O     0.00279   -0.00467    0.00782
 68 O    -0.00057   -0.01767   -0.00255
 69 O    -0.00696   -0.00356    0.00212
 70 O    -0.01415   -0.01012    0.03097
 71 O     0.01761   -0.00649    0.00395
 72 O     0.00362    0.04203    0.01115

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172670    1.505706   14.205147    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449351    3.721409   14.196118    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735224    1.503523   14.209714    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018738    3.719452   14.201932    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310726    4.480677   16.297668    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987638    2.289081   16.411486    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733501    4.452322   16.354137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448316    2.260994   16.341611    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732713    5.933243   14.215585    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018703    8.175212   14.193082    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300889    5.945822   14.201683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584532    8.178993   14.192873    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589267    6.712239   16.290936    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293326    8.945301   16.298737    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017876    6.709908   16.285170    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284062    1.506659   14.219304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583872    3.719897   14.192076    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150096    4.481617   16.271052    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583086    2.250665   16.287774    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164617    5.949674   14.191453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447907    8.175395   14.187431    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730044    8.926287   16.277334    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442858    6.702728   16.284435    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161592    8.933827   16.277752    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284048    1.248267   20.079407    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177616    2.113773   19.050001    ( 0.0000,  0.0000,  0.0000)
  50 H      5.839925    2.133440   20.839209    ( 0.0000,  0.0000,  0.0000)
  51 H      2.931288    4.088399   19.567203    ( 0.0000,  0.0000,  0.0000)
  52 H      3.967016    3.529243   17.826046    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749233    3.564540   20.061444    ( 0.0000,  0.0000,  0.0000)
  54 H      0.954861    4.738731   19.048785    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501362    1.298968   20.755881    ( 0.0000,  0.0000,  0.0000)
  56 H      4.277107    3.241036   19.970085    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419037    5.842615   20.836699    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682090    6.541584   20.951068    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813285    8.685299   20.055312    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004819    8.763840   19.024707    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604145    7.860561   20.427425    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971293    8.486891   18.987471    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647329    5.570367   20.253255    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518021    7.127755   20.530827    ( 0.0000,  0.0000,  0.0000)
  65 O      7.482780    2.132008   19.992964    ( 0.0000,  0.0000,  0.0000)
  66 O      3.914368    3.990616   19.326724    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094853    8.683478   19.951044    ( 0.0000,  0.0000,  0.0000)
  68 O      4.858858    2.198580   21.020476    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029591    6.703280   21.061753    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829948    8.701632   19.996873    ( 0.0000,  0.0000,  0.0000)
  71 O      1.260882    4.436413   19.942607    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999067    6.301730   20.825668    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:09:17  -5.37   +inf  -266.004210    2             
iter:   2  10:10:20  -5.14  -3.56  -266.003842    2             
iter:   3  10:11:23  -6.03  -3.63  -266.002214    2             
iter:   4  10:12:26  -6.61  -4.55  -266.002203    2             
iter:   5  10:13:30  -7.31  -4.72  -266.002226    2             
iter:   6  10:14:33  -7.36  -4.58  -266.002207    2             
iter:   7  10:15:36  -7.74  -4.99  -266.002201    2             

Converged after 7 iterations.

Dipole moment: (35.968670, 25.081468, -0.677066) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.615728
Potential:     +463.216297
External:        +0.000000
XC:            -122.259804
Entropy (-ST):   -0.549872
Local:          +10.931970
--------------------------
Free energy:   -266.277137
Extrapolated:  -266.002201

Fermi level: -2.87532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14904    0.23480
  0   295     -3.06008    0.21596
  0   296     -3.02922    0.20583
  0   297     -2.90533    0.14362

  1   294     -3.23481    0.24332
  1   295     -3.14987    0.23491
  1   296     -3.10808    0.22779
  1   297     -2.98641    0.18808



Forces in eV/Ang:
  0 Cu   -0.00183    0.00625    0.04284
  1 Cu    0.00449   -0.00415    0.04802
  2 Cu   -0.00431   -0.00292    0.04296
  3 Cu    0.00086   -0.00342    0.05005
  4 Cu    0.00178   -0.00015    0.00300
  5 Cu    0.00378    0.02696   -0.01834
  6 Cu   -0.00090   -0.00357   -0.01359
  7 Cu    0.00412    0.02386    0.00055
  8 Cu   -0.00155   -0.00012   -0.00171
  9 Cu   -0.00091    0.00038   -0.00071
 10 Cu   -0.00046    0.00021   -0.00088
 11 Cu    0.00016    0.00008    0.00029
 12 Cu   -0.00082    0.00022    0.00098
 13 Cu   -0.00189    0.00099    0.00191
 14 Cu   -0.00129    0.00062   -0.00125
 15 Cu   -0.00129    0.00009   -0.00125
 16 Cu   -0.00226    0.00384    0.04716
 17 Cu    0.00312    0.00683    0.03841
 18 Cu   -0.00046    0.00311    0.04614
 19 Cu    0.00576   -0.00123    0.04203
 20 Cu   -0.00291    0.00081   -0.01400
 21 Cu   -0.00795    0.02397   -0.00946
 22 Cu   -0.00780    0.01939   -0.01196
 23 Cu   -0.00049    0.00007   -0.00037
 24 Cu   -0.00040   -0.00039   -0.00049
 25 Cu   -0.00007   -0.00048   -0.00027
 26 Cu   -0.00037   -0.00012   -0.00080
 27 Cu   -0.00107   -0.00092    0.00057
 28 Cu   -0.00137    0.00027    0.00144
 29 Cu   -0.00117    0.00005    0.00131
 30 Cu    0.00769    0.00133    0.04516
 31 Cu   -0.00352   -0.00726    0.03172
 32 Cu   -0.01206    0.03523    0.05714
 33 Cu   -0.00443    0.01373   -0.02989
 34 Cu   -0.00016    0.00038    0.00002
 35 Cu   -0.00100    0.00010   -0.00054
 36 Cu   -0.00111   -0.00013    0.00058
 37 Cu   -0.00158    0.00042    0.00127
 38 Cu    0.00447    0.00844    0.04177
 39 Cu   -0.00742    0.00025    0.04303
 40 Cu   -0.00619    0.01427   -0.02683
 41 Cu    0.00530   -0.01758    0.00161
 42 Cu    0.01474    0.02028   -0.02537
 43 Cu   -0.00094    0.00009   -0.00110
 44 Cu   -0.00115   -0.00022   -0.00091
 45 Cu   -0.00096   -0.00009    0.00250
 46 Cu   -0.00056   -0.00041    0.00092
 47 Cu   -0.00126   -0.00061    0.00120
 48 H     0.00078    0.00182    0.00028
 49 H     0.00310    0.00197   -0.00351
 50 H     0.00819   -0.00652   -0.00234
 51 H     0.01557   -0.00259   -0.00676
 52 H     0.01689   -0.00144   -0.00303
 53 H     0.01652   -0.00313   -0.00184
 54 H     0.01279   -0.00140   -0.00020
 55 H     0.00370   -0.00602   -0.00348
 56 H     0.01729   -0.00567   -0.00279
 57 H     0.00318   -0.00971    0.00127
 58 H     0.00337   -0.01264    0.00005
 59 H     0.00751   -0.00381    0.00111
 60 H    -0.00032   -0.00125   -0.00303
 61 H     0.00192   -0.00474   -0.00048
 62 H    -0.00122   -0.00561    0.00022
 63 H     0.00108   -0.00991   -0.00530
 64 H     0.00463   -0.01148    0.00233
 65 O     0.00559   -0.00314    0.00697
 66 O     0.01989    0.00020    0.01183
 67 O    -0.00151   -0.00297    0.00234
 68 O     0.00561   -0.01167    0.00507
 69 O    -0.00065   -0.00738   -0.00382
 70 O    -0.00826   -0.00293    0.00457
 71 O    -0.00425    0.00549    0.01031
 72 O     0.00079    0.00198    0.00098

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172563    1.505691   14.205125    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449327    3.721422   14.196085    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735194    1.503519   14.209709    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018693    3.719442   14.201900    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310605    4.480672   16.297706    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987529    2.289130   16.411565    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733428    4.452347   16.354080    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448129    2.260935   16.341335    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732676    5.933253   14.215551    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018652    8.175214   14.193104    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300853    5.945797   14.201683    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584467    8.178977   14.192891    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589181    6.712199   16.290945    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293210    8.945302   16.298808    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017783    6.709915   16.285159    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.284007    1.506655   14.219343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583801    3.719881   14.192093    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.150022    4.481610   16.270982    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582962    2.250668   16.287843    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164572    5.949679   14.191424    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447860    8.175409   14.187447    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729956    8.926325   16.277403    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442802    6.702701   16.284410    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161471    8.933781   16.277780    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284180    1.248332   20.079480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177851    2.113970   19.049944    ( 0.0000,  0.0000,  0.0000)
  50 H      5.840537    2.132914   20.838663    ( 0.0000,  0.0000,  0.0000)
  51 H      2.932575    4.087940   19.566763    ( 0.0000,  0.0000,  0.0000)
  52 H      3.968374    3.529596   17.826344    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750522    3.564386   20.061556    ( 0.0000,  0.0000,  0.0000)
  54 H      0.955892    4.738751   19.048923    ( 0.0000,  0.0000,  0.0000)
  55 H      4.501775    1.298544   20.755234    ( 0.0000,  0.0000,  0.0000)
  56 H      4.278436    3.240556   19.969906    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419333    5.841803   20.836809    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682211    6.540776   20.951011    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813555    8.684910   20.055520    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004932    8.763814   19.024525    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604148    7.860079   20.427419    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971166    8.486390   18.987436    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647485    5.569578   20.252817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518454    7.126961   20.530974    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483274    2.131989   19.993279    ( 0.0000,  0.0000,  0.0000)
  66 O      3.915808    3.990193   19.326676    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094810    8.683069   19.951183    ( 0.0000,  0.0000,  0.0000)
  68 O      4.859327    2.197792   21.020350    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029603    6.702567   21.061737    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829771    8.701302   19.997362    ( 0.0000,  0.0000,  0.0000)
  71 O      1.262309    4.436025   19.942589    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999147    6.301707   20.825875    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:35  -5.67   +inf  -266.002547    2             
iter:   2  10:19:38  -6.21  -4.00  -266.002514    2             
iter:   3  10:20:41  -7.03  -4.09  -266.002361    2             
iter:   4  10:21:44  -6.93  -4.45  -266.002343    2             
iter:   5  10:22:47  -7.13  -4.60  -266.002365    2             
iter:   6  10:23:51  -7.74  -4.72  -266.002359    2             

Converged after 6 iterations.

Dipole moment: (35.985008, 25.080679, -0.677966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.657793
Potential:     +463.245396
External:        +0.000000
XC:            -122.246910
Entropy (-ST):   -0.549853
Local:          +10.931874
--------------------------
Free energy:   -266.277286
Extrapolated:  -266.002359

Fermi level: -2.87574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14942    0.23479
  0   295     -3.06048    0.21595
  0   296     -3.02967    0.20584
  0   297     -2.90572    0.14359

  1   294     -3.23519    0.24332
  1   295     -3.15029    0.23491
  1   296     -3.10851    0.22778
  1   297     -2.98686    0.18809



Forces in eV/Ang:
  0 Cu   -0.00177    0.00622    0.04380
  1 Cu    0.00449   -0.00396    0.04883
  2 Cu   -0.00431   -0.00294    0.04409
  3 Cu    0.00092   -0.00320    0.05093
  4 Cu    0.00182   -0.00023    0.00320
  5 Cu    0.00379    0.02688   -0.01787
  6 Cu   -0.00085   -0.00362   -0.01327
  7 Cu    0.00420    0.02375    0.00121
  8 Cu   -0.00145   -0.00042   -0.00203
  9 Cu   -0.00104    0.00025   -0.00090
 10 Cu   -0.00030   -0.00015   -0.00106
 11 Cu    0.00028   -0.00011   -0.00028
 12 Cu    0.00011    0.00021    0.00269
 13 Cu   -0.00215   -0.00015    0.00329
 14 Cu   -0.00218    0.00020   -0.00041
 15 Cu   -0.00124   -0.00026    0.00122
 16 Cu   -0.00229    0.00384    0.04791
 17 Cu    0.00304    0.00659    0.03942
 18 Cu   -0.00040    0.00310    0.04679
 19 Cu    0.00578   -0.00142    0.04286
 20 Cu   -0.00297    0.00081   -0.01334
 21 Cu   -0.00777    0.02405   -0.00922
 22 Cu   -0.00793    0.01939   -0.01168
 23 Cu   -0.00049    0.00051   -0.00079
 24 Cu   -0.00033   -0.00019   -0.00084
 25 Cu    0.00003   -0.00007   -0.00080
 26 Cu   -0.00046   -0.00003   -0.00122
 27 Cu   -0.00077   -0.00083    0.00253
 28 Cu   -0.00162    0.00037    0.00343
 29 Cu   -0.00129    0.00103    0.00298
 30 Cu    0.00763    0.00129    0.04628
 31 Cu   -0.00358   -0.00702    0.03262
 32 Cu   -0.01225    0.03513    0.05769
 33 Cu   -0.00461    0.01377   -0.02973
 34 Cu   -0.00026   -0.00005   -0.00059
 35 Cu   -0.00094    0.00016   -0.00112
 36 Cu   -0.00098   -0.00035    0.00359
 37 Cu   -0.00104    0.00029    0.00403
 38 Cu    0.00444    0.00844    0.04250
 39 Cu   -0.00737    0.00010    0.04385
 40 Cu   -0.00633    0.01431   -0.02626
 41 Cu    0.00535   -0.01743    0.00214
 42 Cu    0.01463    0.02034   -0.02520
 43 Cu   -0.00099    0.00031   -0.00135
 44 Cu   -0.00102   -0.00016   -0.00110
 45 Cu   -0.00085   -0.00009    0.00519
 46 Cu   -0.00059   -0.00002    0.00307
 47 Cu   -0.00079   -0.00039    0.00371
 48 H     0.00501   -0.00584    0.00111
 49 H     0.00970    0.00225    0.01351
 50 H     0.00204   -0.00746   -0.00036
 51 H     0.01711   -0.00305   -0.00605
 52 H     0.01771   -0.00103   -0.00196
 53 H     0.01574   -0.00618   -0.00223
 54 H     0.01510   -0.00345    0.00371
 55 H     0.00124   -0.01381   -0.00477
 56 H     0.01841   -0.00992    0.00074
 57 H    -0.00045   -0.00265    0.00329
 58 H    -0.00038   -0.01351   -0.00026
 59 H    -0.00681   -0.00412    0.00203
 60 H    -0.00657   -0.00367    0.02767
 61 H     0.00260   -0.00368   -0.00086
 62 H    -0.00003   -0.00397    0.00865
 63 H     0.01445    0.01746    0.01621
 64 H    -0.00990    0.01295   -0.00617
 65 O    -0.00556    0.00553   -0.01355
 66 O     0.01661    0.00528    0.00921
 67 O    -0.00466   -0.00619   -0.00778
 68 O     0.01527   -0.00415    0.00403
 69 O     0.00791   -0.01730   -0.00586
 70 O     0.01357    0.00121   -0.03167
 71 O    -0.00519    0.01026    0.00482
 72 O     0.00221   -0.05367   -0.01377

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172429    1.505667   14.205066    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449285    3.721439   14.196035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735158    1.503513   14.209686    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018652    3.719429   14.201862    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310482    4.480668   16.297794    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987384    2.289172   16.411694    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733315    4.452372   16.354004    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447916    2.260867   16.341073    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732631    5.933274   14.215500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018594    8.175212   14.193112    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300817    5.945771   14.201669    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584393    8.178960   14.192889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589082    6.712143   16.291000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293065    8.945308   16.298941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017665    6.709939   16.285202    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283949    1.506650   14.219370    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583715    3.719867   14.192091    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149932    4.481595   16.270977    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582818    2.250676   16.287985    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164509    5.949689   14.191372    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447795    8.175420   14.187446    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729853    8.926362   16.277567    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442735    6.702674   16.284442    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161334    8.933727   16.277875    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284398    1.248296   20.079575    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178263    2.114209   19.050122    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841184    2.132263   20.838097    ( 0.0000,  0.0000,  0.0000)
  51 H      2.934161    4.087414   19.566192    ( 0.0000,  0.0000,  0.0000)
  52 H      3.970045    3.529995   17.826745    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752101    3.564120   20.061626    ( 0.0000,  0.0000,  0.0000)
  54 H      0.957198    4.738710   19.049125    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502206    1.297883   20.754490    ( 0.0000,  0.0000,  0.0000)
  56 H      4.280106    3.239867   19.969733    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419623    5.840938   20.836977    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682327    6.539724   20.950949    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813707    8.684447   20.055764    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004931    8.763723   19.024830    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604199    7.859534   20.427396    ( 0.0000,  0.0000,  0.0000)
  62 H      0.971039    8.485821   18.987552    ( 0.0000,  0.0000,  0.0000)
  63 H      4.647903    5.569103   20.252656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518714    7.126398   20.531011    ( 0.0000,  0.0000,  0.0000)
  65 O      7.483668    2.132068   19.993358    ( 0.0000,  0.0000,  0.0000)
  66 O      3.917541    3.989831   19.326759    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094685    8.682551   19.951185    ( 0.0000,  0.0000,  0.0000)
  68 O      4.860060    2.196942   21.020266    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029476    6.701542   21.061620    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829835    8.700996   19.997296    ( 0.0000,  0.0000,  0.0000)
  71 O      1.263662    4.435811   19.942652    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999262    6.300740   20.825842    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:56  -5.61   +inf  -266.002688    3             
iter:   2  10:29:00  -6.54  -4.11  -266.002669    2             
iter:   3  10:30:03  -7.10  -4.35  -266.002608    2             
iter:   4  10:31:06  -7.24  -4.39  -266.002610    2             
iter:   5  10:32:09  -6.92  -4.52  -266.002615    2             
iter:   6  10:33:12  -7.77  -4.72  -266.002604    2             

Converged after 6 iterations.

Dipole moment: (35.994038, 25.079197, -0.677752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.689355
Potential:     +463.273059
External:        +0.000000
XC:            -122.248683
Entropy (-ST):   -0.549869
Local:          +10.937310
--------------------------
Free energy:   -266.277538
Extrapolated:  -266.002604

Fermi level: -2.87560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14933    0.23480
  0   295     -3.06038    0.21597
  0   296     -3.02959    0.20586
  0   297     -2.90562    0.14362

  1   294     -3.23501    0.24331
  1   295     -3.15018    0.23492
  1   296     -3.10841    0.22780
  1   297     -2.98671    0.18808



Forces in eV/Ang:
  0 Cu   -0.00165    0.00621    0.04333
  1 Cu    0.00451   -0.00383    0.04828
  2 Cu   -0.00431   -0.00293    0.04361
  3 Cu    0.00101   -0.00304    0.05028
  4 Cu    0.00191   -0.00043    0.00253
  5 Cu    0.00394    0.02672   -0.01803
  6 Cu   -0.00092   -0.00379   -0.01382
  7 Cu    0.00419    0.02358    0.00117
  8 Cu   -0.00122   -0.00086    0.00039
  9 Cu   -0.00112   -0.00010    0.00142
 10 Cu   -0.00034   -0.00069    0.00119
 11 Cu    0.00013   -0.00040    0.00154
 12 Cu    0.00043    0.00008    0.00092
 13 Cu   -0.00304    0.00013    0.00099
 14 Cu   -0.00310   -0.00120   -0.00057
 15 Cu   -0.00152    0.00002    0.00085
 16 Cu   -0.00233    0.00383    0.04725
 17 Cu    0.00291    0.00643    0.03891
 18 Cu   -0.00030    0.00308    0.04600
 19 Cu    0.00583   -0.00155    0.04233
 20 Cu   -0.00307    0.00090   -0.01352
 21 Cu   -0.00760    0.02417   -0.00989
 22 Cu   -0.00812    0.01946   -0.01236
 23 Cu   -0.00053    0.00103    0.00098
 24 Cu   -0.00032    0.00018    0.00123
 25 Cu    0.00005    0.00058    0.00104
 26 Cu   -0.00052    0.00015    0.00098
 27 Cu   -0.00031   -0.00036    0.00051
 28 Cu   -0.00067    0.00028   -0.00011
 29 Cu   -0.00087    0.00120   -0.00020
 30 Cu    0.00751    0.00127    0.04588
 31 Cu   -0.00368   -0.00680    0.03207
 32 Cu   -0.01253    0.03494    0.05738
 33 Cu   -0.00475    0.01374   -0.03035
 34 Cu   -0.00033   -0.00072    0.00134
 35 Cu   -0.00070    0.00000    0.00092
 36 Cu   -0.00026   -0.00078    0.00327
 37 Cu    0.00016   -0.00016    0.00160
 38 Cu    0.00439    0.00845    0.04173
 39 Cu   -0.00727   -0.00005    0.04325
 40 Cu   -0.00649    0.01444   -0.02653
 41 Cu    0.00547   -0.01712    0.00198
 42 Cu    0.01455    0.02042   -0.02590
 43 Cu   -0.00097    0.00064    0.00090
 44 Cu   -0.00090    0.00012    0.00120
 45 Cu   -0.00150    0.00063   -0.00043
 46 Cu   -0.00142   -0.00028    0.00070
 47 Cu   -0.00093    0.00011    0.00086
 48 H     0.00442   -0.00577    0.00051
 49 H     0.00933    0.00212    0.00875
 50 H     0.00353   -0.00892    0.00077
 51 H     0.01692   -0.00372   -0.00440
 52 H     0.01808   -0.00019   -0.00108
 53 H     0.01469   -0.00675   -0.00330
 54 H     0.01459   -0.00377    0.00138
 55 H     0.00278   -0.01166   -0.00264
 56 H     0.01664   -0.01134    0.00273
 57 H     0.00178   -0.00687    0.00214
 58 H    -0.00011   -0.01385   -0.00012
 59 H    -0.00974   -0.00391    0.00145
 60 H    -0.00420   -0.00316    0.01145
 61 H     0.00233   -0.00389   -0.00043
 62 H    -0.00059   -0.00460    0.00373
 63 H     0.00891    0.00567    0.00693
 64 H    -0.00557    0.00484   -0.00334
 65 O    -0.00164    0.00368   -0.01009
 66 O     0.01302    0.00399    0.00375
 67 O    -0.00325   -0.00385   -0.00239
 68 O     0.00981   -0.00901    0.00280
 69 O     0.00423   -0.01175   -0.00400
 70 O     0.01366   -0.00103   -0.01397
 71 O    -0.00336    0.00872    0.00552
 72 O     0.00244   -0.03054   -0.00669

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172264    1.505622   14.205015    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449216    3.721453   14.196018    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735113    1.503489   14.209690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018615    3.719407   14.201860    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310366    4.480663   16.297905    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.987169    2.289214   16.411838    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733129    4.452367   16.353904    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447665    2.260798   16.340823    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732572    5.933321   14.215469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018529    8.175214   14.193149    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300783    5.945758   14.201679    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584306    8.178946   14.192910    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588974    6.712076   16.291068    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292904    8.945319   16.299073    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017526    6.709989   16.285240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283885    1.506626   14.219426    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583611    3.719854   14.192111    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149837    4.481560   16.271051    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582676    2.250679   16.288167    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164423    5.949715   14.191340    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447709    8.175433   14.187473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729714    8.926415   16.277724    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442635    6.702638   16.284492    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161173    8.933673   16.277991    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284720    1.248125   20.079682    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178900    2.114501   19.050504    ( 0.0000,  0.0000,  0.0000)
  50 H      5.841916    2.131408   20.837536    ( 0.0000,  0.0000,  0.0000)
  51 H      2.936145    4.086790   19.565496    ( 0.0000,  0.0000,  0.0000)
  52 H      3.972142    3.530445   17.827236    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754037    3.563695   20.061617    ( 0.0000,  0.0000,  0.0000)
  54 H      0.958859    4.738580   19.049358    ( 0.0000,  0.0000,  0.0000)
  55 H      4.502698    1.296951   20.753671    ( 0.0000,  0.0000,  0.0000)
  56 H      4.282183    3.238881   19.969617    ( 0.0000,  0.0000,  0.0000)
  57 H      0.419957    5.839906   20.837195    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682442    6.538341   20.950884    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813632    8.683891   20.056043    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004833    8.763558   19.025404    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604308    7.858899   20.427360    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970898    8.485143   18.987754    ( 0.0000,  0.0000,  0.0000)
  63 H      4.648536    5.568767   20.252652    ( 0.0000,  0.0000,  0.0000)
  64 H      4.518844    7.125949   20.530969    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484023    2.132234   19.993201    ( 0.0000,  0.0000,  0.0000)
  66 O      3.919584    3.989536   19.326906    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094485    8.681943   19.951131    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861020    2.195891   21.020224    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029248    6.700232   21.061410    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830220    8.700668   19.996903    ( 0.0000,  0.0000,  0.0000)
  71 O      1.264954    4.435797   19.942840    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999430    6.299056   20.825657    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:37:14  -5.37   +inf  -266.003049    3             
iter:   2  10:38:18  -6.71  -4.15  -266.002937    2             
iter:   3  10:39:21  -6.77  -4.18  -266.002912    2             
iter:   4  10:40:24  -6.52  -4.34  -266.002886    2             
iter:   5  10:41:27  -6.93  -4.30  -266.002846    2             
iter:   6  10:42:30  -7.02  -4.61  -266.002832    2             
iter:   7  10:43:34  -7.14  -4.66  -266.002842    2             
iter:   8  10:44:37  -8.07  -4.84  -266.002837    2             

Converged after 8 iterations.

Dipole moment: (35.997511, 25.075940, -0.677153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.673602
Potential:     +463.269068
External:        +0.000000
XC:            -122.261098
Entropy (-ST):   -0.549887
Local:          +10.937740
--------------------------
Free energy:   -266.277780
Extrapolated:  -266.002837

Fermi level: -2.87513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14890    0.23480
  0   295     -3.05996    0.21598
  0   296     -3.02920    0.20589
  0   297     -2.90519    0.14365

  1   294     -3.23445    0.24331
  1   295     -3.14971    0.23492
  1   296     -3.10799    0.22781
  1   297     -2.98623    0.18808



Forces in eV/Ang:
  0 Cu   -0.00179    0.00600    0.04398
  1 Cu    0.00447   -0.00374    0.04918
  2 Cu   -0.00411   -0.00302    0.04367
  3 Cu    0.00109   -0.00303    0.05102
  4 Cu    0.00203    0.00024    0.00217
  5 Cu    0.00429    0.02705   -0.01870
  6 Cu   -0.00129   -0.00348   -0.01384
  7 Cu    0.00403    0.02395    0.00064
  8 Cu   -0.00132   -0.00005   -0.00054
  9 Cu   -0.00132    0.00010   -0.00071
 10 Cu   -0.00035   -0.00021   -0.00020
 11 Cu    0.00028   -0.00007    0.00010
 12 Cu   -0.00070    0.00012    0.00027
 13 Cu   -0.00214    0.00106    0.00147
 14 Cu   -0.00078   -0.00129    0.00181
 15 Cu   -0.00157   -0.00075    0.00011
 16 Cu   -0.00251    0.00387    0.04835
 17 Cu    0.00312    0.00640    0.03918
 18 Cu   -0.00038    0.00335    0.04740
 19 Cu    0.00539   -0.00163    0.04315
 20 Cu   -0.00382    0.00055   -0.01425
 21 Cu   -0.00830    0.02378   -0.01017
 22 Cu   -0.00811    0.01877   -0.01259
 23 Cu   -0.00036    0.00034   -0.00049
 24 Cu   -0.00059   -0.00007    0.00036
 25 Cu   -0.00037   -0.00018    0.00034
 26 Cu   -0.00074    0.00019    0.00071
 27 Cu   -0.00090    0.00023    0.00045
 28 Cu   -0.00061   -0.00019   -0.00025
 29 Cu   -0.00034    0.00063    0.00020
 30 Cu    0.00745    0.00138    0.04630
 31 Cu   -0.00372   -0.00691    0.03288
 32 Cu   -0.01289    0.03547    0.05658
 33 Cu   -0.00466    0.01433   -0.03034
 34 Cu   -0.00026    0.00009    0.00035
 35 Cu   -0.00068    0.00005   -0.00001
 36 Cu   -0.00125   -0.00003    0.00120
 37 Cu   -0.00081   -0.00035   -0.00091
 38 Cu    0.00466    0.00859    0.04275
 39 Cu   -0.00705   -0.00017    0.04403
 40 Cu   -0.00597    0.01402   -0.02755
 41 Cu    0.00552   -0.01776    0.00117
 42 Cu    0.01514    0.02009   -0.02637
 43 Cu   -0.00087   -0.00030   -0.00001
 44 Cu   -0.00044   -0.00005    0.00038
 45 Cu   -0.00125   -0.00022   -0.00115
 46 Cu   -0.00149    0.00029    0.00061
 47 Cu   -0.00129   -0.00044    0.00012
 48 H    -0.00172    0.00268   -0.00129
 49 H     0.00178    0.00133   -0.01576
 50 H     0.00946   -0.01022    0.00110
 51 H     0.01383   -0.00336   -0.00019
 52 H     0.01863    0.00108    0.00139
 53 H     0.01255   -0.00375   -0.00410
 54 H     0.01080   -0.00205   -0.00552
 55 H     0.00703   -0.00348    0.00130
 56 H     0.01087   -0.00564    0.00124
 57 H     0.00642   -0.01603   -0.00077
 58 H     0.00427   -0.01384    0.00032
 59 H     0.00699   -0.00321   -0.00103
 60 H     0.00308   -0.00107   -0.03202
 61 H     0.00154   -0.00532    0.00081
 62 H    -0.00165   -0.00617   -0.00680
 63 H    -0.00976   -0.03298   -0.02340
 64 H     0.01314   -0.02808    0.00766
 65 O     0.01409   -0.00670    0.01744
 66 O     0.01970   -0.00383   -0.00496
 67 O     0.00199    0.00045    0.01016
 68 O    -0.00286   -0.01752    0.00010
 69 O    -0.00577    0.00006    0.00054
 70 O    -0.01226   -0.00654    0.03541
 71 O     0.00148    0.00124    0.01340
 72 O     0.00188    0.04404    0.01441

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.172064    1.505576   14.204949    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449113    3.721470   14.195982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735060    1.503461   14.209690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018584    3.719383   14.201861    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310232    4.480662   16.298024    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986898    2.289283   16.412020    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732922    4.452330   16.353848    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447371    2.260709   16.340574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732505    5.933377   14.215425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018449    8.175214   14.193196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300738    5.945740   14.201698    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584201    8.178936   14.192949    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588842    6.712015   16.291148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292727    8.945325   16.299200    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017377    6.710056   16.285285    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283813    1.506604   14.219491    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583489    3.719842   14.192131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149710    4.481524   16.271156    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582512    2.250674   16.288327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164314    5.949732   14.191309    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447612    8.175445   14.187509    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729542    8.926463   16.277853    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442497    6.702610   16.284557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160980    8.933608   16.278112    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284999    1.248021   20.079757    ( 0.0000,  0.0000,  0.0000)
  49 H      7.179587    2.114829   19.050488    ( 0.0000,  0.0000,  0.0000)
  50 H      5.842891    2.130289   20.836998    ( 0.0000,  0.0000,  0.0000)
  51 H      2.938492    4.086077   19.564790    ( 0.0000,  0.0000,  0.0000)
  52 H      3.974725    3.530930   17.827775    ( 0.0000,  0.0000,  0.0000)
  53 H      0.756303    3.563171   20.061504    ( 0.0000,  0.0000,  0.0000)
  54 H      0.960803    4.738397   19.049453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.503372    1.295925   20.752879    ( 0.0000,  0.0000,  0.0000)
  56 H      4.284549    3.237745   19.969532    ( 0.0000,  0.0000,  0.0000)
  57 H      0.420456    5.838461   20.837395    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682667    6.536597   20.950826    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813734    8.683250   20.056297    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004812    8.763364   19.025171    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604457    7.858125   20.427344    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970715    8.484304   18.987786    ( 0.0000,  0.0000,  0.0000)
  63 H      4.648926    5.567594   20.252054    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519309    7.124785   20.531121    ( 0.0000,  0.0000,  0.0000)
  65 O      7.484737    2.132232   19.993486    ( 0.0000,  0.0000,  0.0000)
  66 O      3.922138    3.989139   19.326927    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094333    8.681341   19.951334    ( 0.0000,  0.0000,  0.0000)
  68 O      4.861913    2.194390   21.020182    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.029165    6.698916   21.061212    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830296    8.700172   19.997405    ( 0.0000,  0.0000,  0.0000)
  71 O      1.266292    4.435813   19.943369    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999648    6.298477   20.825835    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:37  -5.24   +inf  -266.003958    3             
iter:   2  10:47:40  -5.62  -3.74  -266.003805    2             
iter:   3  10:48:43  -6.37  -3.81  -266.003236    2             
iter:   4  10:49:46  -6.27  -4.33  -266.003209    2             
iter:   5  10:50:50  -7.02  -4.45  -266.003242    2             
iter:   6  10:51:53  -7.04  -4.50  -266.003216    2             
iter:   7  10:52:56  -7.26  -4.89  -266.003202    2             
iter:   8  10:54:00  -8.19  -4.93  -266.003195    2             

Converged after 8 iterations.

Dipole moment: (36.016043, 25.073939, -0.677003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.659547
Potential:     +463.244314
External:        +0.000000
XC:            -122.244227
Entropy (-ST):   -0.549907
Local:          +10.931218
--------------------------
Free energy:   -266.278148
Extrapolated:  -266.003195

Fermi level: -2.87552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14929    0.23480
  0   295     -3.06042    0.21600
  0   296     -3.02964    0.20591
  0   297     -2.90564    0.14368

  1   294     -3.23479    0.24330
  1   295     -3.15011    0.23492
  1   296     -3.10842    0.22781
  1   297     -2.98659    0.18807



Forces in eV/Ang:
  0 Cu   -0.00169    0.00624    0.04146
  1 Cu    0.00440   -0.00367    0.04649
  2 Cu   -0.00422   -0.00295    0.04184
  3 Cu    0.00114   -0.00290    0.04860
  4 Cu    0.00165   -0.00013    0.00225
  5 Cu    0.00393    0.02702   -0.01831
  6 Cu   -0.00117   -0.00368   -0.01413
  7 Cu    0.00396    0.02389    0.00065
  8 Cu   -0.00080   -0.00047   -0.00044
  9 Cu   -0.00053    0.00004    0.00014
 10 Cu   -0.00080    0.00028    0.00006
 11 Cu   -0.00058    0.00023    0.00134
 12 Cu   -0.00231   -0.00023   -0.00229
 13 Cu   -0.00214    0.00205   -0.00048
 14 Cu   -0.00010   -0.00162   -0.00122
 15 Cu   -0.00107   -0.00021   -0.00243
 16 Cu   -0.00243    0.00383    0.04561
 17 Cu    0.00293    0.00630    0.03711
 18 Cu   -0.00032    0.00303    0.04441
 19 Cu    0.00575   -0.00174    0.04052
 20 Cu   -0.00320    0.00058   -0.01399
 21 Cu   -0.00786    0.02390   -0.01009
 22 Cu   -0.00818    0.01924   -0.01277
 23 Cu   -0.00041   -0.00021    0.00054
 24 Cu   -0.00041   -0.00018    0.00034
 25 Cu   -0.00079    0.00001    0.00088
 26 Cu   -0.00025    0.00010    0.00047
 27 Cu   -0.00121    0.00014   -0.00306
 28 Cu   -0.00048    0.00040   -0.00281
 29 Cu   -0.00091   -0.00055   -0.00221
 30 Cu    0.00748    0.00128    0.04396
 31 Cu   -0.00370   -0.00668    0.03042
 32 Cu   -0.01266    0.03499    0.05674
 33 Cu   -0.00458    0.01404   -0.03047
 34 Cu   -0.00026   -0.00000    0.00075
 35 Cu   -0.00065    0.00002    0.00037
 36 Cu   -0.00040   -0.00039   -0.00150
 37 Cu   -0.00130   -0.00044   -0.00323
 38 Cu    0.00451    0.00847    0.04014
 39 Cu   -0.00720   -0.00020    0.04155
 40 Cu   -0.00649    0.01436   -0.02693
 41 Cu    0.00521   -0.01727    0.00147
 42 Cu    0.01461    0.02014   -0.02617
 43 Cu   -0.00043    0.00005    0.00035
 44 Cu   -0.00108   -0.00003    0.00017
 45 Cu   -0.00101   -0.00016   -0.00199
 46 Cu   -0.00060   -0.00053   -0.00224
 47 Cu   -0.00150   -0.00011   -0.00285
 48 H    -0.00014   -0.00157   -0.00088
 49 H     0.00600    0.00124   -0.00462
 50 H     0.00533   -0.01126    0.00306
 51 H     0.01527   -0.00266    0.00344
 52 H     0.01943    0.00213    0.00126
 53 H     0.00883   -0.00311   -0.00303
 54 H     0.01146   -0.00388    0.00063
 55 H     0.00490   -0.01092    0.00047
 56 H     0.00704   -0.00147    0.00091
 57 H     0.00311   -0.00871    0.00039
 58 H     0.00179   -0.01284   -0.00005
 59 H     0.00641   -0.00283   -0.00062
 60 H    -0.00265   -0.00368   -0.00156
 61 H     0.00071   -0.00578    0.00207
 62 H    -0.00007   -0.00369    0.00233
 63 H     0.00196   -0.00856   -0.00372
 64 H     0.00288   -0.01057    0.00134
 65 O     0.00664   -0.00298    0.00362
 66 O     0.02220   -0.00832    0.00539
 67 O     0.00133   -0.00075   -0.00134
 68 O     0.00310   -0.00665   -0.00139
 69 O     0.00274   -0.00815   -0.00112
 70 O    -0.00789   -0.00137   -0.00294
 71 O     0.00216    0.00222    0.00588
 72 O    -0.00100   -0.00717   -0.00110

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171834    1.505512   14.204867    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448990    3.721489   14.195951    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734979    1.503441   14.209691    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018534    3.719366   14.201907    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310018    4.480652   16.298069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986556    2.289417   16.412181    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732709    4.452235   16.353742    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447038    2.260610   16.340237    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732423    5.933428   14.215397    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018354    8.175208   14.193255    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300667    5.945722   14.201747    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584085    8.178930   14.193005    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588669    6.711956   16.291127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292532    8.945344   16.299235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017195    6.710104   16.285256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283734    1.506581   14.219581    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583345    3.719830   14.192163    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149570    4.481473   16.271213    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582303    2.250653   16.288382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164190    5.949751   14.191289    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447477    8.175456   14.187553    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729336    8.926506   16.277918    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442337    6.702563   16.284549    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160733    8.933538   16.278138    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285275    1.247864   20.079804    ( 0.0000,  0.0000,  0.0000)
  49 H      7.180483    2.115202   19.050315    ( 0.0000,  0.0000,  0.0000)
  50 H      5.844051    2.128789   20.836551    ( 0.0000,  0.0000,  0.0000)
  51 H      2.941361    4.085262   19.564180    ( 0.0000,  0.0000,  0.0000)
  52 H      3.977975    3.531533   17.828455    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758885    3.562539   20.061287    ( 0.0000,  0.0000,  0.0000)
  54 H      0.963151    4.738082   19.049567    ( 0.0000,  0.0000,  0.0000)
  55 H      4.504211    1.294530   20.752091    ( 0.0000,  0.0000,  0.0000)
  56 H      4.287176    3.236529   19.969472    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421064    5.836711   20.837609    ( 0.0000,  0.0000,  0.0000)
  58 H      6.682954    6.534409   20.950766    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814052    8.682510   20.056533    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004702    8.763045   19.024883    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604633    7.857154   20.427396    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970529    8.483338   18.987895    ( 0.0000,  0.0000,  0.0000)
  63 H      4.649389    5.566132   20.251324    ( 0.0000,  0.0000,  0.0000)
  64 H      4.519873    7.123262   20.531317    ( 0.0000,  0.0000,  0.0000)
  65 O      7.485677    2.132130   19.993895    ( 0.0000,  0.0000,  0.0000)
  66 O      3.925451    3.988439   19.327107    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094226    8.680712   19.951493    ( 0.0000,  0.0000,  0.0000)
  68 O      4.862912    2.192665   21.020074    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028990    6.697313   21.060977    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830110    8.699630   19.997813    ( 0.0000,  0.0000,  0.0000)
  71 O      1.267720    4.435902   19.944096    ( 0.0000,  0.0000,  0.0000)
  72 O      4.999830    6.297656   20.825980    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:58:09  -5.15   +inf  -266.004061    2             
iter:   2  10:59:13  -5.99  -3.87  -266.003757    2             
iter:   3  11:00:16  -6.70  -3.96  -266.003606    2             
iter:   4  11:01:19  -6.39  -4.24  -266.003547    2             
iter:   5  11:02:22  -6.51  -4.37  -266.003586    2             
iter:   6  11:03:26  -7.14  -4.60  -266.003559    2             
iter:   7  11:04:29  -6.84  -4.73  -266.003539    2             
iter:   8  11:05:32  -7.69  -4.86  -266.003541    1             

Converged after 8 iterations.

Dipole moment: (36.033932, 25.071704, -0.679120) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.764391
Potential:     +463.324760
External:        +0.000000
XC:            -122.220908
Entropy (-ST):   -0.549905
Local:          +10.931951
--------------------------
Free energy:   -266.278494
Extrapolated:  -266.003541

Fermi level: -2.87636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15016    0.23481
  0   295     -3.06123    0.21599
  0   296     -3.03053    0.20593
  0   297     -2.90642    0.14365

  1   294     -3.23560    0.24330
  1   295     -3.15095    0.23492
  1   296     -3.10928    0.22782
  1   297     -2.98750    0.18810



Forces in eV/Ang:
  0 Cu   -0.00194    0.00593    0.04475
  1 Cu    0.00452   -0.00382    0.05004
  2 Cu   -0.00411   -0.00306    0.04433
  3 Cu    0.00103   -0.00314    0.05178
  4 Cu    0.00202    0.00028    0.00274
  5 Cu    0.00431    0.02694   -0.01831
  6 Cu   -0.00144   -0.00371   -0.01316
  7 Cu    0.00407    0.02392    0.00137
  8 Cu   -0.00065    0.00031   -0.00044
  9 Cu   -0.00108    0.00005   -0.00066
 10 Cu   -0.00038    0.00005   -0.00036
 11 Cu   -0.00025   -0.00005   -0.00092
 12 Cu   -0.00040    0.00006    0.00088
 13 Cu   -0.00141    0.00017    0.00232
 14 Cu   -0.00103   -0.00121    0.00300
 15 Cu   -0.00219   -0.00115    0.00097
 16 Cu   -0.00245    0.00383    0.04933
 17 Cu    0.00326    0.00655    0.03990
 18 Cu   -0.00044    0.00341    0.04833
 19 Cu    0.00529   -0.00152    0.04399
 20 Cu   -0.00406    0.00061   -0.01356
 21 Cu   -0.00838    0.02372   -0.00951
 22 Cu   -0.00830    0.01858   -0.01215
 23 Cu   -0.00052   -0.00017   -0.00065
 24 Cu   -0.00079    0.00016   -0.00022
 25 Cu   -0.00064   -0.00025    0.00003
 26 Cu   -0.00083    0.00001    0.00040
 27 Cu   -0.00063    0.00010    0.00129
 28 Cu   -0.00112   -0.00010    0.00101
 29 Cu   -0.00069    0.00062    0.00130
 30 Cu    0.00760    0.00143    0.04713
 31 Cu   -0.00371   -0.00710    0.03368
 32 Cu   -0.01340    0.03533    0.05664
 33 Cu   -0.00491    0.01449   -0.02994
 34 Cu   -0.00074    0.00027   -0.00035
 35 Cu   -0.00031    0.00024   -0.00004
 36 Cu   -0.00105   -0.00001    0.00267
 37 Cu   -0.00055   -0.00001    0.00071
 38 Cu    0.00468    0.00864    0.04352
 39 Cu   -0.00708   -0.00002    0.04476
 40 Cu   -0.00607    0.01418   -0.02721
 41 Cu    0.00539   -0.01756    0.00159
 42 Cu    0.01510    0.02010   -0.02603
 43 Cu   -0.00051   -0.00089    0.00044
 44 Cu   -0.00004   -0.00015    0.00023
 45 Cu   -0.00089   -0.00051    0.00146
 46 Cu   -0.00130   -0.00008    0.00183
 47 Cu   -0.00076   -0.00029    0.00135
 48 H     0.00478   -0.01094    0.00022
 49 H     0.01387    0.00148    0.01755
 50 H    -0.00128   -0.01200    0.00552
 51 H     0.02524   -0.00270    0.00413
 52 H     0.02035    0.00309    0.00276
 53 H     0.00565   -0.00285   -0.00104
 54 H     0.01295   -0.00519    0.00640
 55 H     0.00350   -0.01519    0.00049
 56 H     0.00817   -0.00609    0.00580
 57 H     0.00022   -0.00101    0.00157
 58 H     0.00075   -0.01029   -0.00020
 59 H    -0.01006   -0.00249    0.00091
 60 H    -0.00801   -0.00615    0.02798
 61 H     0.00149   -0.00264    0.00103
 62 H     0.00075   -0.00204    0.00762
 63 H     0.01480    0.01741    0.01718
 64 H    -0.01078    0.01305   -0.00692
 65 O    -0.00718    0.00716   -0.02390
 66 O     0.00897   -0.00328   -0.00197
 67 O    -0.00294   -0.00729   -0.00618
 68 O     0.01151   -0.00376   -0.00327
 69 O     0.00721   -0.01697   -0.00196
 70 O     0.01742    0.00167   -0.03851
 71 O     0.00813   -0.00080   -0.00595
 72 O    -0.00020   -0.06230   -0.01490

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171579    1.505460   14.204769    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448827    3.721509   14.195894    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734883    1.503423   14.209679    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018474    3.719347   14.201918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309788    4.480645   16.298147    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.986155    2.289562   16.412437    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732456    4.452096   16.353757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446621    2.260469   16.339938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732321    5.933471   14.215345    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018228    8.175208   14.193305    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300571    5.945694   14.201797    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583938    8.178924   14.193076    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588471    6.711903   16.291154    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292293    8.945360   16.299307    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016987    6.710176   16.285275    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283624    1.506569   14.219659    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583188    3.719828   14.192195    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149388    4.481423   16.271370    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582072    2.250633   16.288463    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164046    5.949737   14.191285    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447340    8.175462   14.187604    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729093    8.926530   16.278037    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442127    6.702513   16.284610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160457    8.933457   16.278215    ( 0.0000,  0.0000,  0.0000)
  48 H      0.285736    1.247291   20.079859    ( 0.0000,  0.0000,  0.0000)
  49 H      7.181910    2.115634   19.050809    ( 0.0000,  0.0000,  0.0000)
  50 H      5.845174    2.126817   20.836317    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945218    4.084344   19.563734    ( 0.0000,  0.0000,  0.0000)
  52 H      3.982028    3.532218   17.829157    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761700    3.561794   20.061030    ( 0.0000,  0.0000,  0.0000)
  54 H      0.966006    4.737568   19.049927    ( 0.0000,  0.0000,  0.0000)
  55 H      4.505194    1.292543   20.751320    ( 0.0000,  0.0000,  0.0000)
  56 H      4.290127    3.235092   19.969636    ( 0.0000,  0.0000,  0.0000)
  57 H      0.421684    5.834910   20.837885    ( 0.0000,  0.0000,  0.0000)
  58 H      6.683272    6.531813   20.950698    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813991    8.681669   20.056805    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004287    8.762490   19.025655    ( 0.0000,  0.0000,  0.0000)
  61 H      0.604865    7.856072   20.427490    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970369    8.482284   18.988295    ( 0.0000,  0.0000,  0.0000)
  63 H      4.650413    5.565312   20.251242    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520034    7.122218   20.531254    ( 0.0000,  0.0000,  0.0000)
  65 O      7.486354    2.132298   19.993400    ( 0.0000,  0.0000,  0.0000)
  66 O      3.929137    3.987629   19.327234    ( 0.0000,  0.0000,  0.0000)
  67 O      1.094006    8.679800   19.951420    ( 0.0000,  0.0000,  0.0000)
  68 O      4.864360    2.190774   21.019859    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028540    6.695056   21.060665    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830581    8.699143   19.996763    ( 0.0000,  0.0000,  0.0000)
  71 O      1.269461    4.435963   19.944606    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000009    6.294462   20.825559    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:07:32  -4.95   +inf  -266.004487    3             
iter:   2  11:08:35  -6.37  -3.91  -266.004259    3             
iter:   3  11:09:38  -6.12  -4.05  -266.004103    3             
iter:   4  11:10:41  -6.29  -4.18  -266.004068    3             
iter:   5  11:11:45  -6.57  -4.02  -266.003936    2             
iter:   6  11:12:48  -6.81  -4.30  -266.003921    2             
iter:   7  11:13:51  -6.55  -4.46  -266.003994    2             
iter:   8  11:14:54  -7.73  -4.70  -266.003991    2             

Converged after 8 iterations.

Dipole moment: (36.035535, 25.068026, -0.678399) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.843815
Potential:     +463.412623
External:        +0.000000
XC:            -122.239619
Entropy (-ST):   -0.549844
Local:          +10.941743
--------------------------
Free energy:   -266.278913
Extrapolated:  -266.003991

Fermi level: -2.87588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14969    0.23481
  0   295     -3.06079    0.21600
  0   296     -3.03004    0.20593
  0   297     -2.90594    0.14365

  1   294     -3.23498    0.24329
  1   295     -3.15052    0.23493
  1   296     -3.10887    0.22783
  1   297     -2.98705    0.18811



Forces in eV/Ang:
  0 Cu   -0.00161    0.00641    0.04304
  1 Cu    0.00433   -0.00353    0.04789
  2 Cu   -0.00421   -0.00291    0.04364
  3 Cu    0.00131   -0.00272    0.05014
  4 Cu    0.00138   -0.00029    0.00407
  5 Cu    0.00372    0.02684   -0.01610
  6 Cu   -0.00132   -0.00387   -0.01226
  7 Cu    0.00386    0.02378    0.00290
  8 Cu    0.00004   -0.00086    0.00084
  9 Cu    0.00065   -0.00017    0.00219
 10 Cu   -0.00102    0.00064    0.00178
 11 Cu   -0.00185    0.00020    0.00272
 12 Cu   -0.00348   -0.00055    0.00161
 13 Cu    0.00026    0.00102    0.00201
 14 Cu    0.00103    0.00000    0.00410
 15 Cu   -0.00239   -0.00189   -0.00040
 16 Cu   -0.00242    0.00383    0.04704
 17 Cu    0.00280    0.00615    0.03877
 18 Cu   -0.00027    0.00292    0.04563
 19 Cu    0.00591   -0.00195    0.04205
 20 Cu   -0.00282    0.00048   -0.01182
 21 Cu   -0.00758    0.02391   -0.00804
 22 Cu   -0.00841    0.01949   -0.01121
 23 Cu   -0.00060   -0.00073    0.00216
 24 Cu   -0.00042   -0.00012    0.00140
 25 Cu   -0.00096    0.00050    0.00137
 26 Cu    0.00009   -0.00000    0.00089
 27 Cu   -0.00147    0.00079    0.00076
 28 Cu   -0.00036    0.00067   -0.00001
 29 Cu   -0.00113   -0.00134    0.00064
 30 Cu    0.00739    0.00128    0.04549
 31 Cu   -0.00378   -0.00638    0.03221
 32 Cu   -0.01288    0.03437    0.05832
 33 Cu   -0.00464    0.01409   -0.02891
 34 Cu   -0.00059   -0.00027    0.00163
 35 Cu   -0.00030   -0.00003    0.00133
 36 Cu    0.00004   -0.00022    0.00156
 37 Cu   -0.00167   -0.00101   -0.00075
 38 Cu    0.00448    0.00849    0.04161
 39 Cu   -0.00722   -0.00033    0.04315
 40 Cu   -0.00706    0.01458   -0.02460
 41 Cu    0.00487   -0.01687    0.00352
 42 Cu    0.01417    0.02016   -0.02420
 43 Cu    0.00001    0.00035    0.00148
 44 Cu   -0.00112   -0.00015    0.00116
 45 Cu   -0.00056    0.00030   -0.00318
 46 Cu    0.00025   -0.00110    0.00032
 47 Cu   -0.00154    0.00018   -0.00052
 48 H    -0.00492    0.00556   -0.00304
 49 H    -0.00080    0.00064   -0.03030
 50 H     0.01146   -0.01314    0.00376
 51 H     0.01972   -0.00134    0.00527
 52 H     0.02107    0.00457    0.00519
 53 H     0.00567    0.00205   -0.00056
 54 H     0.00880   -0.00016   -0.00797
 55 H     0.00882   -0.00283    0.00446
 56 H     0.00869   -0.00600    0.00404
 57 H     0.00904   -0.01722   -0.00330
 58 H     0.00722   -0.00968    0.00029
 59 H     0.01037   -0.00200   -0.00193
 60 H     0.00679   -0.00162   -0.05515
 61 H     0.00148   -0.00275    0.00063
 62 H    -0.00170   -0.00578   -0.01164
 63 H    -0.01718   -0.05110   -0.03755
 64 H     0.02113   -0.04320    0.01165
 65 O     0.02477   -0.01215    0.03009
 66 O     0.02140   -0.01047   -0.01542
 67 O     0.00223   -0.00432    0.01820
 68 O    -0.00848   -0.02268   -0.00233
 69 O    -0.01217    0.00081    0.00578
 70 O    -0.02146   -0.01268    0.06020
 71 O     0.02081   -0.01907    0.00397
 72 O     0.00041    0.07675    0.02534

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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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     1.171330    1.505377   14.204708    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448689    3.721524   14.195929    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734745    1.503431   14.209738    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018337    3.719338   14.202039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309422    4.480622   16.298283    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985755    2.289763   16.412804    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732246    4.451964   16.353974    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446111    2.260258   16.339640    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732193    5.933480   14.215392    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018085    8.175205   14.193412    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300434    5.945688   14.201904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583794    8.178919   14.193182    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588211    6.711887   16.291208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292036    8.945408   16.299374    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016733    6.710199   16.285318    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283484    1.506550   14.219811    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583016    3.719824   14.192280    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.149200    4.481368   16.271585    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581774    2.250572   16.288507    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163902    5.949738   14.191342    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447156    8.175462   14.187702    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728827    8.926564   16.278019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441924    6.702420   16.284678    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160117    8.933387   16.278267    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286006    1.246937   20.079788    ( 0.0000,  0.0000,  0.0000)
  49 H      7.183301    2.116089   19.050079    ( 0.0000,  0.0000,  0.0000)
  50 H      5.846784    2.124263   20.836271    ( 0.0000,  0.0000,  0.0000)
  51 H      2.949947    4.083392   19.563565    ( 0.0000,  0.0000,  0.0000)
  52 H      3.986997    3.532903   17.829660    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764761    3.561131   20.060756    ( 0.0000,  0.0000,  0.0000)
  54 H      0.969231    4.737047   19.049974    ( 0.0000,  0.0000,  0.0000)
  55 H      4.506565    1.290400   20.750756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.293434    3.233492   19.969988    ( 0.0000,  0.0000,  0.0000)
  57 H      0.422679    5.832394   20.838032    ( 0.0000,  0.0000,  0.0000)
  58 H      6.683883    6.528803   20.950642    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814351    8.680736   20.057002    ( 0.0000,  0.0000,  0.0000)
  60 H      4.004144    8.761866   19.024180    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605151    7.854856   20.427617    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970134    8.480976   18.988227    ( 0.0000,  0.0000,  0.0000)
  63 H      4.650728    5.562363   20.249641    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521062    7.119382   20.531672    ( 0.0000,  0.0000,  0.0000)
  65 O      7.488062    2.131970   19.994128    ( 0.0000,  0.0000,  0.0000)
  66 O      3.933757    3.986477   19.326827    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093873    8.678697   19.952091    ( 0.0000,  0.0000,  0.0000)
  68 O      4.865498    2.187890   21.019633    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028585    6.692824   21.060579    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830176    8.698121   19.998162    ( 0.0000,  0.0000,  0.0000)
  71 O      1.272038    4.435259   19.945297    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000220    6.294366   20.826160    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:18:42  -4.59   +inf  -266.009772    3             
iter:   2  11:19:46  -4.74  -3.31  -266.008541    3             
iter:   3  11:20:49  -5.58  -3.41  -266.004732    2             
iter:   4  11:21:52  -5.16  -3.93  -266.004983    3             
iter:   5  11:22:55  -6.18  -4.04  -266.004706    2             
iter:   6  11:23:58  -6.03  -4.03  -266.004551    2             
iter:   7  11:25:01  -6.63  -4.38  -266.004496    2             
iter:   8  11:26:05  -7.37  -4.64  -266.004485    2             
iter:   9  11:27:08  -8.35  -4.64  -266.004484    2             

Converged after 9 iterations.

Dipole moment: (36.080217, 25.066143, -0.678402) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.698537
Potential:     +463.254570
External:        +0.000000
XC:            -122.211807
Entropy (-ST):   -0.549944
Local:          +10.926262
--------------------------
Free energy:   -266.279456
Extrapolated:  -266.004484

Fermi level: -2.87664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15045    0.23481
  0   295     -3.06159    0.21602
  0   296     -3.03094    0.20598
  0   297     -2.90673    0.14367

  1   294     -3.23584    0.24330
  1   295     -3.15121    0.23492
  1   296     -3.10962    0.22783
  1   297     -2.98777    0.18810



Forces in eV/Ang:
  0 Cu   -0.00186    0.00620    0.04125
  1 Cu    0.00448   -0.00354    0.04618
  2 Cu   -0.00431   -0.00306    0.04170
  3 Cu    0.00112   -0.00284    0.04832
  4 Cu    0.00149    0.00007    0.00232
  5 Cu    0.00385    0.02670   -0.01828
  6 Cu   -0.00143   -0.00397   -0.01375
  7 Cu    0.00394    0.02372    0.00119
  8 Cu    0.00051    0.00021   -0.00108
  9 Cu    0.00022   -0.00002    0.00041
 10 Cu   -0.00087    0.00077   -0.00047
 11 Cu   -0.00155    0.00020   -0.00077
 12 Cu   -0.00266   -0.00082   -0.00348
 13 Cu   -0.00051    0.00183   -0.00234
 14 Cu    0.00089   -0.00028   -0.00489
 15 Cu   -0.00189   -0.00131   -0.00664
 16 Cu   -0.00228    0.00384    0.04542
 17 Cu    0.00302    0.00625    0.03685
 18 Cu   -0.00034    0.00308    0.04433
 19 Cu    0.00578   -0.00186    0.04039
 20 Cu   -0.00348    0.00050   -0.01349
 21 Cu   -0.00806    0.02397   -0.00967
 22 Cu   -0.00843    0.01922   -0.01272
 23 Cu   -0.00078   -0.00093   -0.00018
 24 Cu   -0.00076   -0.00015   -0.00146
 25 Cu   -0.00098   -0.00003   -0.00070
 26 Cu   -0.00026   -0.00036   -0.00177
 27 Cu   -0.00078   -0.00045   -0.00491
 28 Cu   -0.00131    0.00022   -0.00432
 29 Cu   -0.00130   -0.00131   -0.00372
 30 Cu    0.00775    0.00129    0.04387
 31 Cu   -0.00374   -0.00672    0.03018
 32 Cu   -0.01340    0.03454    0.05631
 33 Cu   -0.00498    0.01438   -0.03052
 34 Cu   -0.00119    0.00038   -0.00144
 35 Cu   -0.00013    0.00042   -0.00030
 36 Cu   -0.00066   -0.00020   -0.00553
 37 Cu   -0.00095    0.00050   -0.00535
 38 Cu    0.00442    0.00860    0.03978
 39 Cu   -0.00732   -0.00022    0.04153
 40 Cu   -0.00680    0.01445   -0.02676
 41 Cu    0.00487   -0.01707    0.00188
 42 Cu    0.01441    0.02030   -0.02618
 43 Cu    0.00024   -0.00056   -0.00008
 44 Cu   -0.00036   -0.00039   -0.00145
 45 Cu   -0.00046   -0.00031   -0.00293
 46 Cu   -0.00020   -0.00114   -0.00434
 47 Cu   -0.00055   -0.00016   -0.00477
 48 H     0.00762   -0.01489    0.00080
 49 H     0.01820    0.00103    0.02855
 50 H    -0.00345   -0.01231    0.00694
 51 H     0.01700    0.00200    0.00459
 52 H     0.02198    0.00359    0.00270
 53 H    -0.00152   -0.00775    0.00397
 54 H     0.01433   -0.00484    0.00891
 55 H    -0.00227   -0.02746   -0.00227
 56 H     0.01321   -0.00846    0.00332
 57 H    -0.00265    0.00609    0.00231
 58 H    -0.00881   -0.00871   -0.00088
 59 H    -0.01585   -0.00248    0.00256
 60 H    -0.01486   -0.01020    0.06643
 61 H    -0.00018   -0.00412    0.00234
 62 H     0.00292    0.00058    0.02132
 63 H     0.03056    0.04929    0.04159
 64 H    -0.02603    0.03786   -0.01663
 65 O    -0.01348    0.00924   -0.03607
 66 O     0.02676   -0.00156    0.01590
 67 O    -0.00270   -0.01196   -0.02023
 68 O     0.02119    0.00665    0.00091
 69 O     0.02009   -0.02891    0.00166
 70 O     0.02606    0.00182   -0.08088
 71 O     0.02549   -0.00421   -0.01771
 72 O    -0.00103   -0.12146   -0.03087

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171100    1.505301   14.204598    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448560    3.721538   14.195982    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734567    1.503474   14.209776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018130    3.719338   14.202128    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308932    4.480562   16.298266    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985328    2.290047   16.413066    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732072    4.451816   16.353971    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445510    2.259985   16.339039    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732030    5.933448   14.215429    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017906    8.175195   14.193454    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300252    5.945680   14.201980    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583637    8.178898   14.193211    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587913    6.711850   16.291044    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291718    8.945467   16.299249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016418    6.710164   16.285195    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283291    1.506547   14.219900    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582837    3.719839   14.192352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148983    4.481303   16.271555    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581430    2.250533   16.288313    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163767    5.949714   14.191395    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446953    8.175446   14.187735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728537    8.926585   16.277871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441710    6.702275   16.284554    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159750    8.933309   16.278107    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286619    1.245913   20.079753    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185523    2.116595   19.050617    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848254    2.121135   20.836531    ( 0.0000,  0.0000,  0.0000)
  51 H      2.955480    4.082517   19.563591    ( 0.0000,  0.0000,  0.0000)
  52 H      3.992998    3.533778   17.830339    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767786    3.560113   20.060655    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973132    4.736303   19.050420    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507846    1.287010   20.750080    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297367    3.231486   19.970489    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423565    5.830125   20.838283    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684106    6.525372   20.950545    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814006    8.679683   20.057316    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003334    8.760780   19.025663    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605433    7.853445   20.427849    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970028    8.479681   18.989111    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652415    5.561594   20.249883    ( 0.0000,  0.0000,  0.0000)
  64 H      4.520935    7.118213   20.531349    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489183    2.132051   19.993250    ( 0.0000,  0.0000,  0.0000)
  66 O      3.939616    3.985233   19.327116    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093617    8.677048   19.951863    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867592    2.185281   21.019435    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027731    6.689274   21.060568    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830933    8.697172   19.995956    ( 0.0000,  0.0000,  0.0000)
  71 O      1.275784    4.434358   19.945200    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000385    6.288835   20.825386    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:31:15  -4.43   +inf  -266.013978    3             
iter:   2  11:32:18  -4.55  -3.21  -266.011117    3             
iter:   3  11:33:21  -5.37  -3.32  -266.005810    2             
iter:   4  11:34:24  -5.75  -3.81  -266.005327    3             
iter:   5  11:35:27  -6.06  -4.01  -266.005234    2             
iter:   6  11:36:31  -6.35  -3.91  -266.005091    2             
iter:   7  11:37:34  -6.43  -4.32  -266.005176    2             
iter:   8  11:38:37  -7.10  -4.47  -266.005215    2             
iter:   9  11:39:41  -6.95  -4.38  -266.005146    2             
iter:  10  11:40:44  -8.22  -4.75  -266.005150    2             

Converged after 10 iterations.

Dipole moment: (36.065170, 25.059242, -0.677763) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.649560
Potential:     +463.243088
External:        +0.000000
XC:            -122.265083
Entropy (-ST):   -0.549871
Local:          +10.941341
--------------------------
Free energy:   -266.280086
Extrapolated:  -266.005150

Fermi level: -2.87515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14908    0.23483
  0   295     -3.05995    0.21597
  0   296     -3.02939    0.20595
  0   297     -2.90511    0.14358

  1   294     -3.23424    0.24329
  1   295     -3.14978    0.23493
  1   296     -3.10816    0.22783
  1   297     -2.98643    0.18816



Forces in eV/Ang:
  0 Cu   -0.00191    0.00618    0.04383
  1 Cu    0.00454   -0.00359    0.04878
  2 Cu   -0.00425   -0.00305    0.04403
  3 Cu    0.00116   -0.00294    0.05095
  4 Cu    0.00130    0.00019    0.00448
  5 Cu    0.00389    0.02671   -0.01621
  6 Cu   -0.00159   -0.00399   -0.01149
  7 Cu    0.00382    0.02379    0.00322
  8 Cu    0.00007    0.00038   -0.00099
  9 Cu   -0.00008   -0.00013    0.00027
 10 Cu   -0.00077    0.00064   -0.00010
 11 Cu   -0.00126    0.00001   -0.00095
 12 Cu   -0.00204   -0.00069    0.00418
 13 Cu    0.00149   -0.00076    0.00468
 14 Cu    0.00189    0.00215    0.00284
 15 Cu   -0.00342   -0.00472   -0.00093
 16 Cu   -0.00230    0.00381    0.04811
 17 Cu    0.00310    0.00632    0.03928
 18 Cu   -0.00035    0.00316    0.04705
 19 Cu    0.00566   -0.00180    0.04302
 20 Cu   -0.00362    0.00044   -0.01163
 21 Cu   -0.00822    0.02384   -0.00744
 22 Cu   -0.00852    0.01902   -0.01075
 23 Cu   -0.00084   -0.00078   -0.00044
 24 Cu   -0.00099   -0.00027   -0.00084
 25 Cu   -0.00073   -0.00035   -0.00080
 26 Cu   -0.00035   -0.00022   -0.00129
 27 Cu   -0.00109    0.00058    0.00379
 28 Cu   -0.00188   -0.00003    0.00414
 29 Cu   -0.00145    0.00020    0.00446
 30 Cu    0.00774    0.00143    0.04630
 31 Cu   -0.00382   -0.00678    0.03290
 32 Cu   -0.01371    0.03456    0.05782
 33 Cu   -0.00498    0.01464   -0.02824
 34 Cu   -0.00115    0.00059   -0.00116
 35 Cu   -0.00022    0.00032    0.00000
 36 Cu   -0.00212    0.00026    0.00082
 37 Cu   -0.00164   -0.00045    0.00181
 38 Cu    0.00446    0.00865    0.04242
 39 Cu   -0.00726   -0.00016    0.04404
 40 Cu   -0.00687    0.01437   -0.02494
 41 Cu    0.00474   -0.01716    0.00367
 42 Cu    0.01435    0.02007   -0.02389
 43 Cu   -0.00015   -0.00073   -0.00014
 44 Cu   -0.00017   -0.00045   -0.00056
 45 Cu   -0.00073   -0.00089    0.00162
 46 Cu    0.00008    0.00117    0.00375
 47 Cu   -0.00002   -0.00082    0.00322
 48 H    -0.00555    0.01023   -0.00377
 49 H    -0.00530   -0.00054   -0.03944
 50 H     0.02118   -0.01017    0.00140
 51 H     0.02450    0.00213   -0.00225
 52 H     0.02149    0.00433    0.00746
 53 H     0.00593    0.00743    0.00120
 54 H     0.00693    0.00124   -0.01009
 55 H     0.01135    0.01185    0.00794
 56 H     0.01700   -0.01026    0.00072
 57 H     0.01696   -0.03229   -0.00878
 58 H     0.01222   -0.00793    0.00123
 59 H     0.02684   -0.00150   -0.00334
 60 H     0.01524    0.00064   -0.09846
 61 H    -0.00031   -0.00680    0.00133
 62 H    -0.00387   -0.00940   -0.02797
 63 H    -0.03573   -0.09124   -0.07072
 64 H     0.04149   -0.07982    0.02301
 65 O     0.02523   -0.01822    0.04388
 66 O     0.01100   -0.00936    0.00426
 67 O     0.00828    0.00536    0.03622
 68 O    -0.01978   -0.04145   -0.00218
 69 O    -0.02764    0.01494    0.00880
 70 O    -0.04587   -0.01782    0.11437
 71 O     0.01769   -0.02848    0.00482
 72 O    -0.00041    0.15935    0.04952

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171101    1.505305   14.204591    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448560    3.721537   14.195984    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734561    1.503480   14.209775    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018119    3.719338   14.202119    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308916    4.480557   16.298301    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985340    2.290043   16.413111    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732089    4.451836   16.354002    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445482    2.259946   16.339034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732023    5.933441   14.215427    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017897    8.175193   14.193447    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300245    5.945677   14.201973    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583634    8.178896   14.193199    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587903    6.711856   16.291077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291702    8.945467   16.299284    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016406    6.710167   16.285233    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283280    1.506552   14.219891    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582835    3.719842   14.192352    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148963    4.481306   16.271561    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581417    2.250529   16.288327    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163766    5.949708   14.191393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446952    8.175442   14.187730    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728531    8.926577   16.277884    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441711    6.702285   16.284585    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159750    8.933302   16.278135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286571    1.246002   20.079720    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185474    2.116590   19.050275    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848440    2.121042   20.836549    ( 0.0000,  0.0000,  0.0000)
  51 H      2.955699    4.082540   19.563582    ( 0.0000,  0.0000,  0.0000)
  52 H      3.993188    3.533784   17.830334    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767836    3.560179   20.060667    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973190    4.736315   19.050334    ( 0.0000,  0.0000,  0.0000)
  55 H      4.507948    1.287110   20.750154    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297511    3.231412   19.970499    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423713    5.829845   20.838208    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684212    6.525304   20.950556    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814239    8.679669   20.057287    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003466    8.760785   19.024806    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605429    7.853384   20.427862    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969994    8.479598   18.988868    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652101    5.560793   20.249270    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521296    7.117515   20.531550    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489404    2.131893   19.993632    ( 0.0000,  0.0000,  0.0000)
  66 O      3.939717    3.985167   19.327169    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093689    8.677094   19.952179    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867424    2.184912   21.019430    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027972    6.689406   21.060644    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830532    8.697015   19.996952    ( 0.0000,  0.0000,  0.0000)
  71 O      1.275933    4.434112   19.945244    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000384    6.290222   20.825815    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:42:47  -5.12   +inf  -266.009152    3             
iter:   2  11:43:51  -4.89  -3.40  -266.008436    2             
iter:   3  11:44:54  -5.76  -3.51  -266.005623    2             
iter:   4  11:45:57  -6.02  -4.17  -266.005657    3             
iter:   5  11:47:00  -6.96  -4.38  -266.005686    2             
iter:   6  11:48:04  -6.97  -4.25  -266.005616    2             
iter:   7  11:49:07  -7.13  -4.69  -266.005571    2             
iter:   8  11:50:10  -7.89  -4.83  -266.005570    2             

Converged after 8 iterations.

Dipole moment: (36.084085, 25.061408, -0.677253) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.602932
Potential:     +463.187262
External:        +0.000000
XC:            -122.244710
Entropy (-ST):   -0.549957
Local:          +10.929788
--------------------------
Free energy:   -266.280549
Extrapolated:  -266.005570

Fermi level: -2.87570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14968    0.23483
  0   295     -3.06057    0.21599
  0   296     -3.03000    0.20597
  0   297     -2.90572    0.14362

  1   294     -3.23488    0.24330
  1   295     -3.15031    0.23492
  1   296     -3.10870    0.22783
  1   297     -2.98687    0.18811



Forces in eV/Ang:
  0 Cu   -0.00193    0.00593    0.04155
  1 Cu    0.00452   -0.00366    0.04665
  2 Cu   -0.00422   -0.00325    0.04167
  3 Cu    0.00112   -0.00299    0.04869
  4 Cu    0.00136    0.00040    0.00202
  5 Cu    0.00406    0.02666   -0.01888
  6 Cu   -0.00159   -0.00382   -0.01394
  7 Cu    0.00373    0.02378    0.00069
  8 Cu    0.00016    0.00073   -0.00155
  9 Cu   -0.00025    0.00016    0.00019
 10 Cu   -0.00080    0.00078   -0.00080
 11 Cu   -0.00138    0.00011   -0.00203
 12 Cu   -0.00214   -0.00086   -0.00076
 13 Cu   -0.00052    0.00223    0.00045
 14 Cu    0.00158    0.00022   -0.00220
 15 Cu   -0.00317   -0.00225   -0.00668
 16 Cu   -0.00233    0.00394    0.04605
 17 Cu    0.00316    0.00639    0.03700
 18 Cu   -0.00041    0.00334    0.04494
 19 Cu    0.00554   -0.00172    0.04078
 20 Cu   -0.00392    0.00027   -0.01410
 21 Cu   -0.00836    0.02393   -0.00995
 22 Cu   -0.00852    0.01899   -0.01296
 23 Cu   -0.00117   -0.00094   -0.00104
 24 Cu   -0.00114   -0.00038   -0.00205
 25 Cu   -0.00073   -0.00049   -0.00139
 26 Cu   -0.00045   -0.00054   -0.00211
 27 Cu   -0.00044   -0.00087   -0.00264
 28 Cu   -0.00162   -0.00016   -0.00249
 29 Cu   -0.00131   -0.00102   -0.00149
 30 Cu    0.00774    0.00122    0.04400
 31 Cu   -0.00376   -0.00687    0.03060
 32 Cu   -0.01383    0.03471    0.05540
 33 Cu   -0.00508    0.01489   -0.03060
 34 Cu   -0.00144    0.00078   -0.00216
 35 Cu   -0.00016    0.00065   -0.00067
 36 Cu   -0.00136   -0.00004   -0.00515
 37 Cu   -0.00053    0.00104   -0.00355
 38 Cu    0.00455    0.00878    0.04027
 39 Cu   -0.00718   -0.00011    0.04181
 40 Cu   -0.00663    0.01409   -0.02754
 41 Cu    0.00476   -0.01735    0.00124
 42 Cu    0.01444    0.02019   -0.02639
 43 Cu   -0.00001   -0.00099   -0.00049
 44 Cu   -0.00012   -0.00066   -0.00163
 45 Cu   -0.00101   -0.00042   -0.00202
 46 Cu   -0.00100   -0.00091   -0.00209
 47 Cu   -0.00035   -0.00076   -0.00253
 48 H     0.00046   -0.00032   -0.00150
 49 H     0.00280   -0.00104   -0.00814
 50 H     0.00761   -0.00821    0.00366
 51 H     0.01621    0.00367   -0.00025
 52 H     0.02067    0.00385    0.00445
 53 H     0.00052    0.00172    0.00284
 54 H     0.00673   -0.00105   -0.00104
 55 H     0.00331   -0.00473    0.00347
 56 H     0.01445   -0.00917    0.00186
 57 H     0.00598   -0.01070   -0.00359
 58 H     0.00188   -0.00589    0.00065
 59 H     0.00371   -0.00139   -0.00051
 60 H     0.00058   -0.00400   -0.01672
 61 H    -0.00018   -0.00504    0.00168
 62 H    -0.00016   -0.00352   -0.00346
 63 H    -0.00364   -0.01964   -0.01417
 64 H     0.00799   -0.02010    0.00344
 65 O     0.00673   -0.00662    0.00770
 66 O     0.01795    0.00095    0.01325
 67 O     0.00266   -0.00330    0.00747
 68 O     0.00363   -0.02062    0.00038
 69 O    -0.00341   -0.00896    0.00489
 70 O    -0.00954   -0.00758    0.01712
 71 O     0.02010   -0.01637   -0.00453
 72 O    -0.00053    0.01938    0.00865

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171104    1.505317   14.204566    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448556    3.721538   14.195989    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734546    1.503494   14.209765    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018094    3.719340   14.202089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308877    4.480543   16.298325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985345    2.290063   16.413156    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732122    4.451857   16.354005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445421    2.259885   16.338955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732003    5.933423   14.215413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017877    8.175187   14.193417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300231    5.945669   14.201952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583626    8.178888   14.193165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587890    6.711852   16.291076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291669    8.945466   16.299288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016380    6.710157   16.285251    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283254    1.506566   14.219858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582831    3.719851   14.192344    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148931    4.481309   16.271509    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581398    2.250538   16.288301    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163764    5.949691   14.191387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446949    8.175431   14.187707    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728514    8.926565   16.277873    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441700    6.702285   16.284591    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159746    8.933288   16.278131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286534    1.246078   20.079674    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185462    2.116573   19.049877    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848692    2.120867   20.836606    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956077    4.082602   19.563571    ( 0.0000,  0.0000,  0.0000)
  52 H      3.993590    3.533833   17.830384    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767886    3.560257   20.060709    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973317    4.736313   19.050244    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508077    1.287147   20.750259    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297802    3.231243   19.970529    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423912    5.829473   20.838099    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684328    6.525177   20.950573    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814491    8.679642   20.057255    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003592    8.760746   19.023848    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605423    7.853272   20.427892    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969961    8.479484   18.988611    ( 0.0000,  0.0000,  0.0000)
  63 H      4.651778    5.559855   20.248560    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521711    7.116663   20.531770    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489679    2.131676   19.994061    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940007    3.985118   19.327364    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093783    8.677098   19.952546    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867312    2.184350   21.019429    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028227    6.689425   21.060766    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830066    8.696789   19.998039    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276292    4.433709   19.945233    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000377    6.291685   20.826299    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:52  -5.39   +inf  -266.006337    3             
iter:   2  11:52:55  -5.80  -3.73  -266.005794    3             
iter:   3  11:53:58  -6.41  -3.90  -266.005518    2             
iter:   4  11:55:01  -6.67  -4.14  -266.005416    2             
iter:   5  11:56:04  -6.55  -4.32  -266.005372    2             
iter:   6  11:57:08  -7.14  -4.64  -266.005384    2             
iter:   7  11:58:11  -7.20  -4.77  -266.005399    2             
iter:   8  11:59:14  -8.50  -4.99  -266.005398    2             

Converged after 8 iterations.

Dipole moment: (36.104286, 25.064406, -0.680624) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.937830
Potential:     +463.466637
External:        +0.000000
XC:            -122.189016
Entropy (-ST):   -0.549893
Local:          +10.929757
--------------------------
Free energy:   -266.280345
Extrapolated:  -266.005398

Fermi level: -2.87772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15167    0.23483
  0   295     -3.06257    0.21599
  0   296     -3.03199    0.20596
  0   297     -2.90767    0.14358

  1   294     -3.23688    0.24330
  1   295     -3.15234    0.23492
  1   296     -3.11073    0.22783
  1   297     -2.98896    0.18814



Forces in eV/Ang:
  0 Cu   -0.00180    0.00630    0.04319
  1 Cu    0.00431   -0.00371    0.04826
  2 Cu   -0.00394   -0.00286    0.04335
  3 Cu    0.00149   -0.00306    0.05019
  4 Cu    0.00166   -0.00025    0.00353
  5 Cu    0.00415    0.02682   -0.01697
  6 Cu   -0.00172   -0.00430   -0.01188
  7 Cu    0.00390    0.02399    0.00278
  8 Cu   -0.00112   -0.00006   -0.00020
  9 Cu   -0.00052   -0.00050    0.00110
 10 Cu   -0.00013    0.00023    0.00010
 11 Cu   -0.00042   -0.00063   -0.00071
 12 Cu   -0.00139   -0.00078    0.00198
 13 Cu    0.00072    0.00114    0.00317
 14 Cu    0.00156   -0.00017    0.00212
 15 Cu   -0.00391   -0.00262   -0.00395
 16 Cu   -0.00264    0.00362    0.04761
 17 Cu    0.00300    0.00644    0.03857
 18 Cu   -0.00024    0.00295    0.04627
 19 Cu    0.00537   -0.00168    0.04227
 20 Cu   -0.00390    0.00080   -0.01186
 21 Cu   -0.00803    0.02371   -0.00829
 22 Cu   -0.00885    0.01879   -0.01104
 23 Cu   -0.00056   -0.00047   -0.00009
 24 Cu    0.00002    0.00031   -0.00057
 25 Cu   -0.00021    0.00009    0.00018
 26 Cu   -0.00102    0.00028    0.00012
 27 Cu   -0.00100    0.00001    0.00021
 28 Cu   -0.00066    0.00006    0.00002
 29 Cu    0.00001   -0.00037    0.00132
 30 Cu    0.00732    0.00165    0.04575
 31 Cu   -0.00392   -0.00684    0.03239
 32 Cu   -0.01411    0.03482    0.05771
 33 Cu   -0.00527    0.01437   -0.02881
 34 Cu   -0.00078    0.00002   -0.00054
 35 Cu   -0.00079   -0.00016    0.00059
 36 Cu   -0.00206   -0.00023   -0.00144
 37 Cu   -0.00113    0.00019   -0.00020
 38 Cu    0.00470    0.00843    0.04169
 39 Cu   -0.00686   -0.00005    0.04314
 40 Cu   -0.00692    0.01464   -0.02536
 41 Cu    0.00501   -0.01682    0.00289
 42 Cu    0.01444    0.01996   -0.02487
 43 Cu   -0.00111   -0.00029    0.00082
 44 Cu   -0.00069    0.00007   -0.00041
 45 Cu   -0.00027   -0.00005    0.00142
 46 Cu   -0.00171   -0.00057    0.00088
 47 Cu   -0.00200   -0.00061    0.00035
 48 H     0.00835   -0.01368    0.00132
 49 H     0.01412   -0.00050    0.02715
 50 H    -0.00515   -0.00916    0.00604
 51 H     0.01266    0.00293    0.00160
 52 H     0.02099    0.00399    0.00420
 53 H    -0.00265   -0.00661    0.00407
 54 H     0.01046   -0.00485    0.00926
 55 H    -0.00551   -0.02805   -0.00288
 56 H     0.01364   -0.01053    0.00350
 57 H    -0.00499    0.01026    0.00226
 58 H    -0.00974   -0.00553   -0.00012
 59 H    -0.02211   -0.00195    0.00393
 60 H    -0.01472   -0.00980    0.07287
 61 H    -0.00017   -0.00341    0.00218
 62 H     0.00339    0.00211    0.02362
 63 H     0.03295    0.05739    0.04786
 64 H    -0.03016    0.04683   -0.01857
 65 O    -0.01514    0.00806   -0.03299
 66 O     0.02504    0.00164    0.00319
 67 O    -0.00426   -0.01074   -0.02349
 68 O     0.02622    0.00637    0.00418
 69 O     0.02244   -0.03146   -0.00120
 70 O     0.03441    0.00281   -0.08546
 71 O     0.01886   -0.00207   -0.01628
 72 O     0.00033   -0.13365   -0.03401

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171102    1.505316   14.204566    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448555    3.721537   14.195991    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734545    1.503494   14.209765    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018093    3.719338   14.202087    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308874    4.480541   16.298329    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985346    2.290066   16.413163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732125    4.451856   16.354010    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445412    2.259879   16.338947    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732002    5.933422   14.215413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017877    8.175187   14.193416    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300231    5.945670   14.201952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583624    8.178889   14.193166    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587888    6.711852   16.291077    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291668    8.945466   16.299288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016380    6.710157   16.285254    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283253    1.506566   14.219857    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582829    3.719851   14.192345    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148926    4.481308   16.271506    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581396    2.250538   16.288300    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163762    5.949691   14.191389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446948    8.175431   14.187706    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728513    8.926564   16.277876    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441697    6.702284   16.284592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159742    8.933286   16.278132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286552    1.246048   20.079677    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185492    2.116572   19.049936    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848681    2.120847   20.836620    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956105    4.082609   19.563576    ( 0.0000,  0.0000,  0.0000)
  52 H      3.993636    3.533838   17.830385    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767880    3.560243   20.060718    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973340    4.736303   19.050265    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508065    1.287085   20.750254    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297831    3.231221   19.970537    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423902    5.829496   20.838104    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684307    6.525165   20.950573    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814442    8.679638   20.057264    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003560    8.760725   19.024006    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605423    7.853265   20.427897    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969969    8.479488   18.988663    ( 0.0000,  0.0000,  0.0000)
  63 H      4.651849    5.559979   20.248664    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521646    7.116765   20.531729    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489646    2.131693   19.993989    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940062    3.985123   19.327373    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093774    8.677075   19.952495    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867370    2.184363   21.019440    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028179    6.689356   21.060764    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830141    8.696795   19.997853    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276333    4.433704   19.945198    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000378    6.291394   20.826224    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:00:56  -5.94   +inf  -266.005734    2             
iter:   2  12:01:59  -6.07  -3.99  -266.005702    2             
iter:   3  12:03:03  -6.85  -4.12  -266.005490    2             
iter:   4  12:04:06  -7.04  -4.71  -266.005491    2             
iter:   5  12:05:09  -7.42  -4.90  -266.005500    2             

Converged after 5 iterations.

Dipole moment: (36.101269, 25.064114, -0.680747) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.838179
Potential:     +463.373330
External:        +0.000000
XC:            -122.205327
Entropy (-ST):   -0.549904
Local:          +10.939629
--------------------------
Free energy:   -266.280452
Extrapolated:  -266.005500

Fermi level: -2.87797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15197    0.23484
  0   295     -3.06281    0.21599
  0   296     -3.03221    0.20596
  0   297     -2.90793    0.14359

  1   294     -3.23715    0.24330
  1   295     -3.15261    0.23493
  1   296     -3.11099    0.22784
  1   297     -2.98918    0.18813



Forces in eV/Ang:
  0 Cu   -0.00185    0.00613    0.04266
  1 Cu    0.00426   -0.00357    0.04777
  2 Cu   -0.00389   -0.00301    0.04290
  3 Cu    0.00149   -0.00293    0.04970
  4 Cu    0.00161    0.00006    0.00296
  5 Cu    0.00418    0.02677   -0.01760
  6 Cu   -0.00174   -0.00402   -0.01249
  7 Cu    0.00382    0.02394    0.00214
  8 Cu   -0.00089    0.00009   -0.00027
  9 Cu   -0.00054   -0.00023    0.00071
 10 Cu   -0.00021    0.00024    0.00018
 11 Cu   -0.00048   -0.00034   -0.00099
 12 Cu   -0.00150   -0.00061    0.00109
 13 Cu    0.00062    0.00120    0.00200
 14 Cu    0.00172    0.00010    0.00120
 15 Cu   -0.00382   -0.00292   -0.00459
 16 Cu   -0.00266    0.00376    0.04714
 17 Cu    0.00305    0.00629    0.03817
 18 Cu   -0.00029    0.00310    0.04584
 19 Cu    0.00531   -0.00182    0.04182
 20 Cu   -0.00393    0.00050   -0.01252
 21 Cu   -0.00812    0.02375   -0.00886
 22 Cu   -0.00878    0.01885   -0.01160
 23 Cu   -0.00063   -0.00047   -0.00018
 24 Cu   -0.00021    0.00005   -0.00037
 25 Cu   -0.00029   -0.00004    0.00000
 26 Cu   -0.00095   -0.00006   -0.00012
 27 Cu   -0.00109    0.00015   -0.00046
 28 Cu   -0.00073   -0.00022   -0.00106
 29 Cu    0.00001   -0.00020   -0.00004
 30 Cu    0.00732    0.00149    0.04527
 31 Cu   -0.00388   -0.00670    0.03188
 32 Cu   -0.01406    0.03478    0.05704
 33 Cu   -0.00521    0.01467   -0.02938
 34 Cu   -0.00095    0.00017   -0.00056
 35 Cu   -0.00073    0.00014    0.00037
 36 Cu   -0.00215    0.00008   -0.00212
 37 Cu   -0.00118   -0.00001   -0.00132
 38 Cu    0.00475    0.00859    0.04125
 39 Cu   -0.00685   -0.00019    0.04275
 40 Cu   -0.00684    0.01433   -0.02604
 41 Cu    0.00496   -0.01709    0.00232
 42 Cu    0.01445    0.02001   -0.02542
 43 Cu   -0.00099   -0.00042    0.00058
 44 Cu   -0.00055   -0.00021   -0.00019
 45 Cu   -0.00041   -0.00028   -0.00173
 46 Cu   -0.00164   -0.00037   -0.00045
 47 Cu   -0.00185   -0.00082   -0.00113
 48 H     0.00738   -0.01220    0.00075
 49 H     0.01220   -0.00024    0.02212
 50 H    -0.00295   -0.00911    0.00574
 51 H     0.01268    0.00251    0.00110
 52 H     0.02069    0.00409    0.00423
 53 H    -0.00203   -0.00599    0.00345
 54 H     0.00996   -0.00438    0.00767
 55 H    -0.00430   -0.02565   -0.00235
 56 H     0.01317   -0.01043    0.00330
 57 H    -0.00329    0.00734    0.00183
 58 H    -0.00828   -0.00547    0.00007
 59 H    -0.01831   -0.00175    0.00304
 60 H    -0.01111   -0.00869    0.05939
 61 H    -0.00026   -0.00323    0.00194
 62 H     0.00276    0.00146    0.01927
 63 H     0.02827    0.04564    0.03974
 64 H    -0.02511    0.03710   -0.01598
 65 O    -0.01406    0.00849   -0.03304
 66 O     0.02247   -0.00030    0.00251
 67 O    -0.00330   -0.00957   -0.02188
 68 O     0.02580    0.00515    0.00516
 69 O     0.02174   -0.02999   -0.00030
 70 O     0.03752    0.00051   -0.08228
 71 O     0.02052   -0.00330   -0.01710
 72 O     0.00062   -0.13456   -0.03343

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171098    1.505317   14.204565    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448553    3.721535   14.195995    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734545    1.503495   14.209766    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018091    3.719336   14.202084    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308868    4.480539   16.298335    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985349    2.290072   16.413175    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732132    4.451857   16.354018    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445396    2.259867   16.338929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731999    5.933420   14.215413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017877    8.175188   14.193414    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300230    5.945670   14.201952    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583620    8.178889   14.193165    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587883    6.711853   16.291076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291665    8.945466   16.299286    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016381    6.710156   16.285256    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283249    1.506567   14.219855    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582826    3.719851   14.192347    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148917    4.481308   16.271497    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581391    2.250539   16.288296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163757    5.949689   14.191392    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446945    8.175431   14.187705    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728512    8.926564   16.277874    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441689    6.702282   16.284593    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159734    8.933283   16.278129    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286586    1.245992   20.079681    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185549    2.116570   19.050043    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848664    2.120806   20.836647    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956161    4.082622   19.563584    ( 0.0000,  0.0000,  0.0000)
  52 H      3.993727    3.533849   17.830388    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767870    3.560215   20.060735    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973384    4.736283   19.050302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508045    1.286967   20.750243    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297889    3.231179   19.970553    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423884    5.829534   20.838113    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684268    6.525141   20.950573    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814355    8.679629   20.057279    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003504    8.760685   19.024293    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605421    7.853250   20.427906    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969982    8.479495   18.988756    ( 0.0000,  0.0000,  0.0000)
  63 H      4.651982    5.560201   20.248855    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521526    7.116946   20.531654    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489583    2.131730   19.993845    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940166    3.985129   19.327389    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093758    8.677031   19.952396    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867485    2.184386   21.019464    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028082    6.689223   21.060760    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830299    8.696801   19.997487    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276418    4.433693   19.945125    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000380    6.290806   20.826077    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:07:53  -6.17   +inf  -266.005725    2             
iter:   2  12:08:56  -7.02  -4.45  -266.005696    2             
iter:   3  12:09:59  -7.65  -4.48  -266.005663    2             

Converged after 3 iterations.

Dipole moment: (36.095835, 25.064401, -0.680783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.691722
Potential:     +463.244955
External:        +0.000000
XC:            -122.228625
Entropy (-ST):   -0.549902
Local:          +10.944680
--------------------------
Free energy:   -266.280614
Extrapolated:  -266.005663

Fermi level: -2.87765

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15158    0.23483
  0   295     -3.06246    0.21597
  0   296     -3.03188    0.20595
  0   297     -2.90766    0.14361

  1   294     -3.23680    0.24330
  1   295     -3.15229    0.23493
  1   296     -3.11065    0.22783
  1   297     -2.98882    0.18811



Forces in eV/Ang:
  0 Cu   -0.00210    0.00589    0.04548
  1 Cu    0.00520   -0.00417    0.05050
  2 Cu   -0.00494   -0.00333    0.04513
  3 Cu    0.00030   -0.00346    0.05265
  4 Cu    0.00095    0.00036    0.00293
  5 Cu    0.00378    0.02651   -0.01844
  6 Cu   -0.00131   -0.00404   -0.01393
  7 Cu    0.00371    0.02357    0.00094
  8 Cu    0.00123    0.00068   -0.00259
  9 Cu    0.00028    0.00018   -0.00060
 10 Cu   -0.00136    0.00048   -0.00107
 11 Cu   -0.00253    0.00011   -0.00268
 12 Cu   -0.00265   -0.00079    0.00361
 13 Cu   -0.00162    0.00101    0.00458
 14 Cu    0.00070    0.00086    0.00208
 15 Cu   -0.00239   -0.00296   -0.00293
 16 Cu   -0.00165    0.00391    0.04985
 17 Cu    0.00341    0.00698    0.04048
 18 Cu   -0.00063    0.00360    0.04924
 19 Cu    0.00601   -0.00120    0.04477
 20 Cu   -0.00378    0.00046   -0.01446
 21 Cu   -0.00862    0.02415   -0.00940
 22 Cu   -0.00817    0.01906   -0.01313
 23 Cu   -0.00174   -0.00060   -0.00164
 24 Cu   -0.00266   -0.00043   -0.00257
 25 Cu   -0.00144   -0.00055   -0.00272
 26 Cu    0.00019   -0.00042   -0.00341
 27 Cu    0.00019   -0.00076    0.00159
 28 Cu   -0.00307   -0.00003    0.00183
 29 Cu   -0.00325   -0.00043    0.00290
 30 Cu    0.00862    0.00117    0.04744
 31 Cu   -0.00362   -0.00756    0.03431
 32 Cu   -0.01357    0.03454    0.05478
 33 Cu   -0.00497    0.01479   -0.03036
 34 Cu   -0.00192    0.00071   -0.00324
 35 Cu    0.00053    0.00050   -0.00222
 36 Cu    0.00011   -0.00007   -0.00050
 37 Cu   -0.00009    0.00069    0.00148
 38 Cu    0.00409    0.00882    0.04420
 39 Cu   -0.00792    0.00039    0.04575
 40 Cu   -0.00647    0.01423   -0.02770
 41 Cu    0.00444   -0.01732    0.00175
 42 Cu    0.01431    0.02033   -0.02555
 43 Cu    0.00131   -0.00096   -0.00186
 44 Cu    0.00081   -0.00058   -0.00182
 45 Cu   -0.00162   -0.00045    0.00297
 46 Cu    0.00040   -0.00026    0.00216
 47 Cu    0.00185   -0.00080    0.00181
 48 H     0.00477   -0.00826   -0.00101
 49 H     0.00865    0.00005    0.01197
 50 H     0.00203   -0.00880    0.00459
 51 H     0.01412    0.00297    0.00094
 52 H     0.02091    0.00423    0.00476
 53 H    -0.00119   -0.00395    0.00255
 54 H     0.00919   -0.00319    0.00458
 55 H    -0.00111   -0.01994   -0.00157
 56 H     0.01406   -0.00964    0.00322
 57 H     0.00009    0.00067   -0.00000
 58 H    -0.00407   -0.00733   -0.00009
 59 H    -0.00911   -0.00164   -0.00052
 60 H    -0.00592   -0.00706    0.03257
 61 H     0.00039   -0.00349    0.00066
 62 H     0.00202   -0.00022    0.01164
 63 H     0.01826    0.02038    0.02142
 64 H    -0.01394    0.01451   -0.01102
 65 O    -0.01346    0.00925   -0.03171
 66 O     0.02213   -0.00025    0.00298
 67 O    -0.00170   -0.00900   -0.02106
 68 O     0.02608    0.00427    0.00569
 69 O     0.02053   -0.02977   -0.00006
 70 O     0.03740   -0.00159   -0.07714
 71 O     0.02142   -0.00342   -0.01736
 72 O     0.00143   -0.12891   -0.03135

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171098    1.505319   14.204557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448552    3.721534   14.195997    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734540    1.503498   14.209763    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018082    3.719335   14.202073    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308855    4.480534   16.298351    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985347    2.290080   16.413199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732141    4.451859   16.354032    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445374    2.259848   16.338905    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731992    5.933416   14.215408    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017869    8.175188   14.193404    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300225    5.945668   14.201945    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583616    8.178889   14.193156    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587880    6.711851   16.291080    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291653    8.945465   16.299288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016372    6.710154   16.285267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283239    1.506570   14.219844    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582824    3.719852   14.192343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148909    4.481308   16.271488    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581387    2.250541   16.288297    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163757    5.949685   14.191389    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446945    8.175429   14.187698    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728506    8.926561   16.277881    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441684    6.702279   16.284599    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159731    8.933278   16.278132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286631    1.245918   20.079682    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185624    2.116569   19.050173    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848655    2.120744   20.836684    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956253    4.082642   19.563595    ( 0.0000,  0.0000,  0.0000)
  52 H      3.993869    3.533868   17.830400    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767857    3.560180   20.060757    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973449    4.736256   19.050348    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508023    1.286805   20.750230    ( 0.0000,  0.0000,  0.0000)
  56 H      4.297980    3.231115   19.970576    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423868    5.829570   20.838122    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684221    6.525099   20.950572    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814250    8.679617   20.057291    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003437    8.760629   19.024642    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605421    7.853227   20.427917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969999    8.479501   18.988872    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652152    5.560457   20.249087    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521379    7.117149   20.531556    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489488    2.131788   19.993625    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940323    3.985135   19.327413    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093738    8.676965   19.952247    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867661    2.184419   21.019502    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027937    6.689019   21.060757    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830546    8.696802   19.996939    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276555    4.433673   19.945011    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000387    6.289914   20.825855    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:49  -5.22   +inf  -266.006817    2             
iter:   2  12:15:52  -5.81  -3.94  -266.006166    2             
iter:   3  12:16:55  -6.62  -3.96  -266.005872    2             
iter:   4  12:17:59  -6.01  -4.38  -266.005719    2             
iter:   5  12:19:02  -7.11  -4.85  -266.005706    2             
iter:   6  12:20:05  -7.69  -5.00  -266.005704    2             

Converged after 6 iterations.

Dipole moment: (36.084990, 25.064681, -0.679541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.700761
Potential:     +463.265149
External:        +0.000000
XC:            -122.235910
Entropy (-ST):   -0.549923
Local:          +10.940779
--------------------------
Free energy:   -266.280666
Extrapolated:  -266.005704

Fermi level: -2.87658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15059    0.23484
  0   295     -3.06141    0.21598
  0   296     -3.03084    0.20596
  0   297     -2.90659    0.14361

  1   294     -3.23574    0.24330
  1   295     -3.15123    0.23493
  1   296     -3.10960    0.22784
  1   297     -2.98783    0.18815



Forces in eV/Ang:
  0 Cu   -0.00165    0.00632    0.04471
  1 Cu    0.00512   -0.00372    0.04978
  2 Cu   -0.00475   -0.00281    0.04471
  3 Cu    0.00087   -0.00303    0.05170
  4 Cu    0.00174    0.00008    0.00261
  5 Cu    0.00380    0.02693   -0.01808
  6 Cu   -0.00133   -0.00427   -0.01321
  7 Cu    0.00449    0.02401    0.00160
  8 Cu   -0.00098    0.00008   -0.00057
  9 Cu   -0.00054   -0.00032    0.00051
 10 Cu   -0.00011    0.00005    0.00035
 11 Cu   -0.00044   -0.00048   -0.00121
 12 Cu   -0.00128   -0.00060    0.00263
 13 Cu    0.00032    0.00023    0.00324
 14 Cu    0.00135    0.00037    0.00232
 15 Cu   -0.00357   -0.00356   -0.00271
 16 Cu   -0.00216    0.00348    0.04926
 17 Cu    0.00294    0.00653    0.04008
 18 Cu   -0.00014    0.00303    0.04796
 19 Cu    0.00593   -0.00164    0.04398
 20 Cu   -0.00374    0.00072   -0.01326
 21 Cu   -0.00779    0.02369   -0.00930
 22 Cu   -0.00894    0.01862   -0.01230
 23 Cu   -0.00053   -0.00022   -0.00022
 24 Cu   -0.00045    0.00018   -0.00031
 25 Cu   -0.00047   -0.00009   -0.00046
 26 Cu   -0.00104    0.00017   -0.00049
 27 Cu   -0.00100    0.00039    0.00163
 28 Cu   -0.00133   -0.00014    0.00072
 29 Cu   -0.00051    0.00054    0.00170
 30 Cu    0.00798    0.00175    0.04723
 31 Cu   -0.00411   -0.00702    0.03385
 32 Cu   -0.01436    0.03494    0.05612
 33 Cu   -0.00576    0.01453   -0.02998
 34 Cu   -0.00095    0.00013   -0.00087
 35 Cu   -0.00076   -0.00010   -0.00012
 36 Cu   -0.00208   -0.00002   -0.00028
 37 Cu   -0.00107   -0.00038    0.00020
 38 Cu    0.00412    0.00836    0.04335
 39 Cu   -0.00737   -0.00005    0.04482
 40 Cu   -0.00733    0.01447   -0.02672
 41 Cu    0.00524   -0.01708    0.00198
 42 Cu    0.01426    0.01984   -0.02574
 43 Cu   -0.00085   -0.00047    0.00020
 44 Cu   -0.00020   -0.00006    0.00004
 45 Cu   -0.00068   -0.00020   -0.00063
 46 Cu   -0.00119    0.00041    0.00155
 47 Cu   -0.00099   -0.00076    0.00079
 48 H     0.00139   -0.00162   -0.00129
 49 H     0.00369   -0.00072   -0.00498
 50 H     0.00855   -0.00984    0.00321
 51 H     0.01629    0.00177   -0.00036
 52 H     0.02068    0.00411    0.00532
 53 H     0.00144   -0.00067    0.00177
 54 H     0.00746   -0.00200   -0.00090
 55 H     0.00285   -0.00969    0.00189
 56 H     0.01284   -0.00860    0.00158
 57 H     0.00510   -0.00994   -0.00284
 58 H     0.00145   -0.00657    0.00074
 59 H     0.00335   -0.00164    0.00003
 60 H     0.00075   -0.00429   -0.01000
 61 H     0.00051   -0.00375    0.00118
 62 H     0.00005   -0.00290   -0.00123
 63 H    -0.00061   -0.01558   -0.00952
 64 H     0.00560   -0.01614    0.00222
 65 O     0.00441   -0.00373    0.00063
 66 O     0.01774   -0.00424    0.00293
 67 O     0.00143   -0.00455    0.00382
 68 O     0.00444   -0.01460    0.00259
 69 O    -0.00074   -0.00924    0.00347
 70 O    -0.00181   -0.00800    0.00491
 71 O     0.01925   -0.01288   -0.00619
 72 O    -0.00047   -0.00004    0.00302

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171094    1.505321   14.204548    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448549    3.721533   14.196001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734536    1.503500   14.209762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018073    3.719332   14.202058    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308839    4.480528   16.298374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985346    2.290088   16.413233    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732154    4.451863   16.354054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445342    2.259819   16.338874    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731984    5.933412   14.215403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017860    8.175188   14.193395    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300218    5.945667   14.201937    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583610    8.178888   14.193145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587873    6.711851   16.291089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291638    8.945465   16.299293    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016362    6.710154   16.285282    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283228    1.506573   14.219831    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582820    3.719853   14.192338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148894    4.481308   16.271479    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581379    2.250542   16.288298    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163754    5.949680   14.191387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446944    8.175427   14.187693    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728498    8.926559   16.277884    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441675    6.702279   16.284610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159726    8.933271   16.278138    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286676    1.245846   20.079678    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185704    2.116565   19.050273    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848677    2.120652   20.836731    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956394    4.082668   19.563605    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994072    3.533893   17.830413    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767850    3.560146   20.060784    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973534    4.736225   19.050387    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508015    1.286623   20.750226    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298107    3.231030   19.970604    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423872    5.829567   20.838119    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684183    6.525038   20.950575    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814168    8.679601   20.057302    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003379    8.760563   19.024921    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605423    7.853192   20.427931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970015    8.479496   18.988973    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652303    5.560631   20.249262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521267    7.117274   20.531476    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489419    2.131828   19.993430    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940529    3.985128   19.327449    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093726    8.676890   19.952128    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867837    2.184394   21.019549    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027810    6.688802   21.060766    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830762    8.696774   19.996464    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276746    4.433609   19.944887    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000392    6.289110   20.825666    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:23:50  -5.68   +inf  -266.006177    2             
iter:   2  12:24:54  -5.95  -3.93  -266.006039    2             
iter:   3  12:25:57  -6.68  -4.01  -266.005737    2             
iter:   4  12:27:00  -6.24  -4.58  -266.005662    2             
iter:   5  12:28:03  -7.42  -4.79  -266.005652    2             

Converged after 5 iterations.

Dipole moment: (36.076890, 25.064937, -0.678695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.582779
Potential:     +463.166079
External:        +0.000000
XC:            -122.255648
Entropy (-ST):   -0.549924
Local:          +10.941659
--------------------------
Free energy:   -266.280613
Extrapolated:  -266.005652

Fermi level: -2.87574

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14961    0.23482
  0   295     -3.06058    0.21598
  0   296     -3.03006    0.20598
  0   297     -2.90576    0.14363

  1   294     -3.23489    0.24330
  1   295     -3.15034    0.23492
  1   296     -3.10874    0.22783
  1   297     -2.98702    0.18816



Forces in eV/Ang:
  0 Cu   -0.00170    0.00606    0.04578
  1 Cu    0.00526   -0.00365    0.05094
  2 Cu   -0.00495   -0.00303    0.04559
  3 Cu    0.00070   -0.00295    0.05281
  4 Cu    0.00168    0.00048    0.00282
  5 Cu    0.00375    0.02675   -0.01803
  6 Cu   -0.00129   -0.00399   -0.01317
  7 Cu    0.00453    0.02382    0.00166
  8 Cu   -0.00076    0.00028   -0.00135
  9 Cu   -0.00054    0.00013   -0.00016
 10 Cu   -0.00020    0.00010   -0.00042
 11 Cu   -0.00060   -0.00001   -0.00200
 12 Cu   -0.00152   -0.00048    0.00024
 13 Cu   -0.00050    0.00121    0.00103
 14 Cu    0.00104    0.00012   -0.00001
 15 Cu   -0.00300   -0.00253   -0.00502
 16 Cu   -0.00210    0.00371    0.05043
 17 Cu    0.00299    0.00655    0.04109
 18 Cu   -0.00020    0.00331    0.04925
 19 Cu    0.00599   -0.00172    0.04520
 20 Cu   -0.00380    0.00043   -0.01317
 21 Cu   -0.00794    0.02387   -0.00909
 22 Cu   -0.00889    0.01881   -0.01213
 23 Cu   -0.00064   -0.00030   -0.00095
 24 Cu   -0.00065   -0.00029   -0.00128
 25 Cu   -0.00063   -0.00018   -0.00127
 26 Cu   -0.00093   -0.00026   -0.00151
 27 Cu   -0.00072   -0.00027   -0.00150
 28 Cu   -0.00146   -0.00033   -0.00236
 29 Cu   -0.00085   -0.00013   -0.00101
 30 Cu    0.00824    0.00153    0.04821
 31 Cu   -0.00406   -0.00706    0.03484
 32 Cu   -0.01438    0.03483    0.05609
 33 Cu   -0.00573    0.01488   -0.02983
 34 Cu   -0.00101    0.00026   -0.00179
 35 Cu   -0.00058    0.00035   -0.00093
 36 Cu   -0.00154    0.00004   -0.00286
 37 Cu   -0.00069    0.00020   -0.00252
 38 Cu    0.00413    0.00859    0.04449
 39 Cu   -0.00748   -0.00016    0.04590
 40 Cu   -0.00728    0.01412   -0.02668
 41 Cu    0.00524   -0.01751    0.00218
 42 Cu    0.01436    0.01995   -0.02550
 43 Cu   -0.00057   -0.00060   -0.00064
 44 Cu   -0.00007   -0.00046   -0.00081
 45 Cu   -0.00093   -0.00031   -0.00262
 46 Cu   -0.00105   -0.00025   -0.00109
 47 Cu   -0.00046   -0.00087   -0.00204
 48 H    -0.00166    0.00325   -0.00295
 49 H    -0.00046   -0.00078   -0.01776
 50 H     0.01404   -0.01005    0.00208
 51 H     0.01843    0.00196   -0.00070
 52 H     0.02095    0.00423    0.00542
 53 H     0.00301    0.00196    0.00076
 54 H     0.00650   -0.00075   -0.00479
 55 H     0.00697   -0.00217    0.00357
 56 H     0.01341   -0.00736    0.00126
 57 H     0.00901   -0.01806   -0.00501
 58 H     0.00664   -0.00850    0.00085
 59 H     0.01385   -0.00170   -0.00318
 60 H     0.00657   -0.00238   -0.04286
 61 H     0.00115   -0.00433    0.00029
 62 H    -0.00108   -0.00511   -0.01053
 63 H    -0.01368   -0.04603   -0.03275
 64 H     0.01942   -0.04258    0.00924
 65 O     0.00948   -0.00645    0.00889
 66 O     0.01618   -0.00313    0.00546
 67 O     0.00314   -0.00372    0.01023
 68 O    -0.00022   -0.02005    0.00367
 69 O    -0.00675   -0.00437    0.00476
 70 O    -0.01180   -0.01149    0.02672
 71 O     0.01992   -0.01540   -0.00380
 72 O    -0.00031    0.03365    0.01267

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171094    1.505321   14.204547    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448548    3.721533   14.196001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734536    1.503500   14.209762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018072    3.719332   14.202057    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308838    4.480528   16.298374    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985345    2.290089   16.413234    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732154    4.451863   16.354054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445341    2.259817   16.338871    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731983    5.933412   14.215403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017860    8.175188   14.193394    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300218    5.945667   14.201936    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583609    8.178888   14.193144    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587873    6.711851   16.291088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291637    8.945465   16.299292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016361    6.710154   16.285281    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283227    1.506573   14.219830    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582820    3.719854   14.192338    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148893    4.481308   16.271477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581378    2.250542   16.288297    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163753    5.949679   14.191387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446944    8.175427   14.187692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728498    8.926559   16.277883    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441674    6.702279   16.284610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159726    8.933271   16.278137    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286675    1.245847   20.079677    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185704    2.116564   19.050263    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848685    2.120646   20.836732    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956404    4.082669   19.563605    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994083    3.533895   17.830416    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767852    3.560147   20.060784    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973538    4.736224   19.050384    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508019    1.286622   20.750228    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298114    3.231026   19.970605    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423877    5.829558   20.838116    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684187    6.525033   20.950575    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814175    8.679600   20.057300    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003383    8.760562   19.024898    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605423    7.853189   20.427931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970015    8.479493   18.988967    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652295    5.560606   20.249244    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521277    7.117251   20.531481    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489424    2.131824   19.993434    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940537    3.985127   19.327452    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093727    8.676888   19.952133    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867837    2.184383   21.019552    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027813    6.688800   21.060769    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830756    8.696768   19.996479    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276757    4.433601   19.944884    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000392    6.289129   20.825673    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:50  -5.51   +inf  -266.006152    3             
iter:   2  12:32:53  -6.27  -4.15  -266.005921    2             
iter:   3  12:33:56  -6.87  -4.23  -266.005761    2             
iter:   4  12:35:00  -6.29  -4.59  -266.005670    2             
iter:   5  12:36:03  -7.43  -5.02  -266.005656    2             

Converged after 5 iterations.

Dipole moment: (36.077387, 25.064604, -0.678526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.727942
Potential:     +463.300331
External:        +0.000000
XC:            -122.238768
Entropy (-ST):   -0.549916
Local:          +10.935681
--------------------------
Free energy:   -266.280614
Extrapolated:  -266.005656

Fermi level: -2.87595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14994    0.23484
  0   295     -3.06078    0.21598
  0   296     -3.03022    0.20597
  0   297     -2.90594    0.14361

  1   294     -3.23509    0.24329
  1   295     -3.15060    0.23493
  1   296     -3.10897    0.22784
  1   297     -2.98719    0.18815



Forces in eV/Ang:
  0 Cu   -0.00188    0.00611    0.04384
  1 Cu    0.00468   -0.00374    0.04893
  2 Cu   -0.00433   -0.00304    0.04384
  3 Cu    0.00108   -0.00307    0.05092
  4 Cu    0.00142    0.00020    0.00284
  5 Cu    0.00402    0.02675   -0.01796
  6 Cu   -0.00156   -0.00402   -0.01304
  7 Cu    0.00389    0.02387    0.00167
  8 Cu   -0.00056    0.00012   -0.00088
  9 Cu   -0.00028   -0.00007    0.00050
 10 Cu   -0.00039    0.00027    0.00007
 11 Cu   -0.00091   -0.00019   -0.00109
 12 Cu   -0.00153   -0.00050    0.00273
 13 Cu   -0.00003    0.00049    0.00372
 14 Cu    0.00110    0.00051    0.00238
 15 Cu   -0.00333   -0.00319   -0.00254
 16 Cu   -0.00232    0.00374    0.04837
 17 Cu    0.00311    0.00651    0.03918
 18 Cu   -0.00034    0.00321    0.04717
 19 Cu    0.00560   -0.00164    0.04310
 20 Cu   -0.00389    0.00050   -0.01322
 21 Cu   -0.00823    0.02383   -0.00909
 22 Cu   -0.00865    0.01883   -0.01213
 23 Cu   -0.00083   -0.00041   -0.00032
 24 Cu   -0.00084   -0.00014   -0.00059
 25 Cu   -0.00063   -0.00022   -0.00047
 26 Cu   -0.00069   -0.00012   -0.00070
 27 Cu   -0.00087    0.00008    0.00179
 28 Cu   -0.00149   -0.00017    0.00134
 29 Cu   -0.00093    0.00016    0.00204
 30 Cu    0.00778    0.00148    0.04623
 31 Cu   -0.00387   -0.00698    0.03292
 32 Cu   -0.01400    0.03478    0.05617
 33 Cu   -0.00522    0.01475   -0.02977
 34 Cu   -0.00112    0.00029   -0.00098
 35 Cu   -0.00058    0.00022   -0.00021
 36 Cu   -0.00154    0.00005   -0.00030
 37 Cu   -0.00100   -0.00010    0.00046
 38 Cu    0.00447    0.00861    0.04254
 39 Cu   -0.00722   -0.00003    0.04406
 40 Cu   -0.00683    0.01428   -0.02665
 41 Cu    0.00487   -0.01722    0.00203
 42 Cu    0.01440    0.02001   -0.02551
 43 Cu   -0.00044   -0.00048    0.00000
 44 Cu   -0.00020   -0.00037   -0.00038
 45 Cu   -0.00077   -0.00033    0.00006
 46 Cu   -0.00094    0.00002    0.00190
 47 Cu   -0.00075   -0.00089    0.00129
 48 H    -0.00162    0.00379   -0.00202
 49 H    -0.00043   -0.00124   -0.01787
 50 H     0.01369   -0.01025    0.00175
 51 H     0.01828    0.00123   -0.00102
 52 H     0.02059    0.00418    0.00580
 53 H     0.00337    0.00218    0.00100
 54 H     0.00597   -0.00086   -0.00491
 55 H     0.00649   -0.00147    0.00403
 56 H     0.01228   -0.00702    0.00061
 57 H     0.00881   -0.01823   -0.00520
 58 H     0.00635   -0.00729    0.00107
 59 H     0.01398   -0.00170   -0.00117
 60 H     0.00558   -0.00214   -0.04274
 61 H     0.00103   -0.00409    0.00095
 62 H    -0.00122   -0.00505   -0.01059
 63 H    -0.01512   -0.04457   -0.03379
 64 H     0.02051   -0.04116    0.01143
 65 O     0.01466   -0.01140    0.02113
 66 O     0.01644   -0.00556    0.00365
 67 O     0.00311   -0.00216    0.01825
 68 O    -0.00814   -0.02536    0.00025
 69 O    -0.01369    0.00266    0.00526
 70 O    -0.02724   -0.01121    0.05490
 71 O     0.01663   -0.01773    0.00152
 72 O    -0.00120    0.07970    0.02456

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171093    1.505322   14.204546    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448548    3.721533   14.196001    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734535    1.503500   14.209762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018072    3.719332   14.202055    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308837    4.480527   16.298376    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985345    2.290090   16.413237    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732155    4.451864   16.354056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445337    2.259814   16.338867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731983    5.933411   14.215402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017859    8.175188   14.193393    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300217    5.945666   14.201935    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583608    8.178888   14.193143    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587872    6.711851   16.291088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291636    8.945465   16.299291    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016360    6.710154   16.285282    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283226    1.506573   14.219829    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582819    3.719854   14.192337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148891    4.481308   16.271476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581377    2.250542   16.288296    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163753    5.949679   14.191387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446944    8.175427   14.187692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728497    8.926558   16.277882    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441673    6.702278   16.284610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159725    8.933270   16.278137    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286674    1.245851   20.079674    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185703    2.116563   19.050244    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848700    2.120635   20.836735    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956424    4.082671   19.563605    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994106    3.533898   17.830418    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767855    3.560149   20.060785    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973544    4.736224   19.050379    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508026    1.286620   20.750233    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298128    3.231019   19.970606    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423887    5.829538   20.838111    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684194    6.525024   20.950576    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814190    8.679598   20.057298    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003390    8.760559   19.024852    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605424    7.853185   20.427931    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970013    8.479487   18.988956    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652279    5.560557   20.249208    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521299    7.117205   20.531492    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489438    2.131814   19.993451    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940555    3.985123   19.327458    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093731    8.676885   19.952149    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867833    2.184358   21.019554    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027825    6.688799   21.060774    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830734    8.696756   19.996525    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276776    4.433583   19.944884    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000391    6.289193   20.825694    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:56  -6.23   +inf  -266.005941    2             
iter:   2  12:38:59  -6.05  -4.01  -266.005916    2             
iter:   3  12:40:02  -6.79  -4.11  -266.005683    2             
iter:   4  12:41:05  -7.48  -4.95  -266.005673    2             

Converged after 4 iterations.

Dipole moment: (36.078351, 25.064594, -0.677992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.697506
Potential:     +463.272433
External:        +0.000000
XC:            -122.240588
Entropy (-ST):   -0.549921
Local:          +10.934948
--------------------------
Free energy:   -266.280633
Extrapolated:  -266.005673

Fermi level: -2.87591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.14989    0.23483
  0   295     -3.06076    0.21599
  0   296     -3.03020    0.20597
  0   297     -2.90591    0.14361

  1   294     -3.23507    0.24330
  1   295     -3.15055    0.23493
  1   296     -3.10893    0.22784
  1   297     -2.98713    0.18813



Forces in eV/Ang:
  0 Cu   -0.00194    0.00607    0.04243
  1 Cu    0.00436   -0.00368    0.04753
  2 Cu   -0.00400   -0.00311    0.04258
  3 Cu    0.00131   -0.00304    0.04951
  4 Cu    0.00141    0.00005    0.00272
  5 Cu    0.00415    0.02667   -0.01794
  6 Cu   -0.00167   -0.00402   -0.01303
  7 Cu    0.00367    0.02384    0.00170
  8 Cu   -0.00051    0.00005   -0.00076
  9 Cu   -0.00028   -0.00013    0.00071
 10 Cu   -0.00047    0.00029   -0.00012
 11 Cu   -0.00092   -0.00023   -0.00096
 12 Cu   -0.00177   -0.00063    0.00076
 13 Cu   -0.00025    0.00141    0.00181
 14 Cu    0.00123   -0.00006    0.00030
 15 Cu   -0.00322   -0.00250   -0.00495
 16 Cu   -0.00245    0.00382    0.04688
 17 Cu    0.00313    0.00640    0.03783
 18 Cu   -0.00037    0.00319    0.04566
 19 Cu    0.00541   -0.00171    0.04156
 20 Cu   -0.00392    0.00051   -0.01309
 21 Cu   -0.00826    0.02387   -0.00920
 22 Cu   -0.00863    0.01894   -0.01210
 23 Cu   -0.00086   -0.00047   -0.00028
 24 Cu   -0.00065   -0.00009   -0.00085
 25 Cu   -0.00053   -0.00010   -0.00026
 26 Cu   -0.00063   -0.00013   -0.00069
 27 Cu   -0.00080   -0.00014   -0.00093
 28 Cu   -0.00098   -0.00012   -0.00132
 29 Cu   -0.00065   -0.00038   -0.00030
 30 Cu    0.00753    0.00138    0.04495
 31 Cu   -0.00379   -0.00683    0.03159
 32 Cu   -0.01393    0.03472    0.05644
 33 Cu   -0.00511    0.01469   -0.02977
 34 Cu   -0.00108    0.00020   -0.00097
 35 Cu   -0.00056    0.00020    0.00001
 36 Cu   -0.00140   -0.00006   -0.00266
 37 Cu   -0.00086    0.00013   -0.00186
 38 Cu    0.00464    0.00867    0.04102
 39 Cu   -0.00703   -0.00007    0.04253
 40 Cu   -0.00673    0.01432   -0.02652
 41 Cu    0.00480   -0.01709    0.00203
 42 Cu    0.01441    0.02009   -0.02564
 43 Cu   -0.00048   -0.00035    0.00017
 44 Cu   -0.00043   -0.00027   -0.00069
 45 Cu   -0.00076   -0.00019   -0.00184
 46 Cu   -0.00125   -0.00053   -0.00056
 47 Cu   -0.00122   -0.00079   -0.00136
 48 H    -0.00136    0.00311   -0.00219
 49 H     0.00005   -0.00115   -0.01611
 50 H     0.01299   -0.01010    0.00192
 51 H     0.01815    0.00162   -0.00069
 52 H     0.02076    0.00424    0.00524
 53 H     0.00308    0.00190    0.00103
 54 H     0.00618   -0.00094   -0.00428
 55 H     0.00643   -0.00239    0.00365
 56 H     0.01267   -0.00689    0.00101
 57 H     0.00820   -0.01711   -0.00490
 58 H     0.00604   -0.00788    0.00093
 59 H     0.01261   -0.00177   -0.00176
 60 H     0.00480   -0.00250   -0.03821
 61 H     0.00114   -0.00421    0.00074
 62 H    -0.00099   -0.00484   -0.00914
 63 H    -0.01295   -0.04108   -0.03049
 64 H     0.01836   -0.03842    0.00967
 65 O     0.01190   -0.00932    0.01592
 66 O     0.01729   -0.00266    0.00665
 67 O     0.00279   -0.00315    0.01424
 68 O    -0.00418   -0.02258    0.00154
 69 O    -0.01037   -0.00100    0.00493
 70 O    -0.02140   -0.01041    0.04131
 71 O     0.01748   -0.01614   -0.00028
 72 O    -0.00106    0.05903    0.01892

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171092    1.505322   14.204544    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448548    3.721533   14.196002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734535    1.503501   14.209762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018070    3.719331   14.202053    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308834    4.480526   16.298378    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985345    2.290092   16.413241    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732157    4.451864   16.354058    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445332    2.259810   16.338861    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731981    5.933410   14.215402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017858    8.175187   14.193392    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300216    5.945666   14.201934    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583607    8.178888   14.193142    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587870    6.711851   16.291088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291634    8.945464   16.299290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016359    6.710154   16.285282    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283224    1.506573   14.219827    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582818    3.719854   14.192337    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148889    4.481308   16.271472    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581376    2.250542   16.288293    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163752    5.949678   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446943    8.175426   14.187691    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728495    8.926558   16.277879    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441671    6.702278   16.284610    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159724    8.933269   16.278135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286671    1.245857   20.079670    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185703    2.116561   19.050216    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848722    2.120618   20.836738    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956455    4.082674   19.563604    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994140    3.533902   17.830422    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767860    3.560152   20.060787    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973554    4.736222   19.050372    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508037    1.286617   20.750239    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298148    3.231008   19.970608    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423901    5.829509   20.838103    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684204    6.525012   20.950578    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814212    8.679595   20.057295    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003399    8.760556   19.024785    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605426    7.853178   20.427933    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970012    8.479479   18.988940    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652256    5.560485   20.249156    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521331    7.117139   20.531509    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489458    2.131799   19.993477    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940583    3.985118   19.327467    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093735    8.676880   19.952173    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867826    2.184320   21.019558    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027842    6.688798   21.060782    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830700    8.696738   19.996593    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276805    4.433556   19.944883    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000390    6.289289   20.825725    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:43:48  -6.44   +inf  -266.005921    2             
iter:   2  12:44:51  -6.31  -4.14  -266.005791    2             
iter:   3  12:45:54  -7.10  -4.23  -266.005714    2             
iter:   4  12:46:58  -7.85  -5.03  -266.005705    2             

Converged after 4 iterations.

Dipole moment: (36.079821, 25.064871, -0.678761) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.749431
Potential:     +463.318098
External:        +0.000000
XC:            -122.233758
Entropy (-ST):   -0.549911
Local:          +10.934342
--------------------------
Free energy:   -266.280660
Extrapolated:  -266.005705

Fermi level: -2.87613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15010    0.23483
  0   295     -3.06097    0.21598
  0   296     -3.03041    0.20597
  0   297     -2.90612    0.14360

  1   294     -3.23527    0.24329
  1   295     -3.15077    0.23493
  1   296     -3.10915    0.22784
  1   297     -2.98738    0.18815



Forces in eV/Ang:
  0 Cu   -0.00187    0.00610    0.04395
  1 Cu    0.00465   -0.00376    0.04905
  2 Cu   -0.00431   -0.00302    0.04395
  3 Cu    0.00109   -0.00309    0.05104
  4 Cu    0.00142    0.00021    0.00280
  5 Cu    0.00403    0.02676   -0.01803
  6 Cu   -0.00157   -0.00403   -0.01303
  7 Cu    0.00388    0.02388    0.00164
  8 Cu   -0.00059    0.00009   -0.00086
  9 Cu   -0.00030   -0.00007    0.00035
 10 Cu   -0.00035    0.00018    0.00005
 11 Cu   -0.00085   -0.00021   -0.00122
 12 Cu   -0.00150   -0.00048    0.00239
 13 Cu   -0.00009    0.00059    0.00347
 14 Cu    0.00104    0.00035    0.00226
 15 Cu   -0.00332   -0.00305   -0.00275
 16 Cu   -0.00234    0.00373    0.04848
 17 Cu    0.00312    0.00653    0.03927
 18 Cu   -0.00035    0.00321    0.04734
 19 Cu    0.00556   -0.00162    0.04322
 20 Cu   -0.00391    0.00050   -0.01324
 21 Cu   -0.00826    0.02382   -0.00911
 22 Cu   -0.00865    0.01882   -0.01215
 23 Cu   -0.00079   -0.00036   -0.00037
 24 Cu   -0.00082   -0.00012   -0.00052
 25 Cu   -0.00064   -0.00020   -0.00045
 26 Cu   -0.00071   -0.00009   -0.00063
 27 Cu   -0.00088    0.00014    0.00146
 28 Cu   -0.00135   -0.00020    0.00094
 29 Cu   -0.00078    0.00016    0.00165
 30 Cu    0.00777    0.00150    0.04634
 31 Cu   -0.00387   -0.00701    0.03307
 32 Cu   -0.01401    0.03480    0.05616
 33 Cu   -0.00521    0.01474   -0.02980
 34 Cu   -0.00110    0.00024   -0.00092
 35 Cu   -0.00060    0.00018   -0.00025
 36 Cu   -0.00152    0.00001   -0.00046
 37 Cu   -0.00092   -0.00015    0.00017
 38 Cu    0.00452    0.00859    0.04263
 39 Cu   -0.00717   -0.00002    0.04413
 40 Cu   -0.00681    0.01428   -0.02668
 41 Cu    0.00487   -0.01724    0.00200
 42 Cu    0.01443    0.01999   -0.02554
 43 Cu   -0.00044   -0.00045   -0.00003
 44 Cu   -0.00017   -0.00032   -0.00031
 45 Cu   -0.00078   -0.00028   -0.00021
 46 Cu   -0.00105   -0.00006    0.00155
 47 Cu   -0.00089   -0.00086    0.00098
 48 H    -0.00072    0.00223   -0.00174
 49 H     0.00090   -0.00126   -0.01394
 50 H     0.01195   -0.01044    0.00220
 51 H     0.01809    0.00131   -0.00080
 52 H     0.02069    0.00418    0.00557
 53 H     0.00314    0.00138    0.00118
 54 H     0.00654   -0.00132   -0.00362
 55 H     0.00571   -0.00382    0.00352
 56 H     0.01241   -0.00724    0.00091
 57 H     0.00750   -0.01575   -0.00447
 58 H     0.00503   -0.00739    0.00103
 59 H     0.01068   -0.00183   -0.00079
 60 H     0.00372   -0.00289   -0.03256
 61 H     0.00102   -0.00408    0.00106
 62 H    -0.00082   -0.00452   -0.00760
 63 H    -0.01079   -0.03552   -0.02652
 64 H     0.01599   -0.03338    0.00878
 65 O     0.01247   -0.00969    0.01630
 66 O     0.01673   -0.00422    0.00337
 67 O     0.00237   -0.00313    0.01477
 68 O    -0.00510   -0.02317    0.00136
 69 O    -0.01076   -0.00037    0.00491
 70 O    -0.02186   -0.01029    0.04258
 71 O     0.01737   -0.01654   -0.00031
 72 O    -0.00118    0.06116    0.01934

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171091    1.505322   14.204542    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448547    3.721533   14.196002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734534    1.503501   14.209762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018068    3.719331   14.202051    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308831    4.480525   16.298381    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985344    2.290094   16.413247    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732160    4.451865   16.354061    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445325    2.259804   16.338853    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731980    5.933409   14.215401    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017856    8.175187   14.193390    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300215    5.945666   14.201933    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583606    8.178888   14.193140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587869    6.711851   16.291088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291631    8.945464   16.299290    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016357    6.710154   16.285284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283222    1.506574   14.219825    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582817    3.719855   14.192336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148885    4.481308   16.271469    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581374    2.250542   16.288292    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163751    5.949677   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446943    8.175425   14.187689    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728494    8.926557   16.277877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441669    6.702278   16.284611    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159722    8.933267   16.278135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286668    1.245863   20.079666    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185703    2.116559   19.050181    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848751    2.120595   20.836743    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956495    4.082677   19.563604    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994186    3.533908   17.830427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767867    3.560156   20.060789    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973568    4.736220   19.050363    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508051    1.286610   20.750248    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298176    3.230994   19.970610    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423919    5.829472   20.838092    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684217    6.524995   20.950580    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814240    8.679591   20.057291    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003409    8.760550   19.024701    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605428    7.853168   20.427935    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970009    8.479468   18.988919    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652228    5.560395   20.249090    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521371    7.117055   20.531530    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489485    2.131779   19.993512    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940620    3.985111   19.327479    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093742    8.676873   19.952205    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867816    2.184269   21.019563    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027865    6.688797   21.060793    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830654    8.696714   19.996685    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276843    4.433520   19.944882    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000388    6.289419   20.825767    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:49:54  -6.29   +inf  -266.005946    2             
iter:   2  12:50:57  -6.08  -4.03  -266.005946    2             
iter:   3  12:52:00  -6.84  -4.12  -266.005728    2             
iter:   4  12:53:03  -7.39  -4.95  -266.005727    2             
iter:   5  12:54:06  -8.48  -5.52  -266.005731    2             

Converged after 5 iterations.

Dipole moment: (36.081751, 25.065090, -0.678748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.735024
Potential:     +463.303268
External:        +0.000000
XC:            -122.233267
Entropy (-ST):   -0.549914
Local:          +10.934249
--------------------------
Free energy:   -266.280689
Extrapolated:  -266.005731

Fermi level: -2.87614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15010    0.23483
  0   295     -3.06098    0.21598
  0   296     -3.03043    0.20597
  0   297     -2.90613    0.14360

  1   294     -3.23529    0.24330
  1   295     -3.15077    0.23493
  1   296     -3.10915    0.22784
  1   297     -2.98740    0.18815



Forces in eV/Ang:
  0 Cu   -0.00193    0.00608    0.04369
  1 Cu    0.00450   -0.00370    0.04878
  2 Cu   -0.00417   -0.00309    0.04375
  3 Cu    0.00119   -0.00305    0.05076
  4 Cu    0.00141    0.00013    0.00311
  5 Cu    0.00408    0.02669   -0.01759
  6 Cu   -0.00162   -0.00403   -0.01269
  7 Cu    0.00379    0.02383    0.00203
  8 Cu   -0.00054    0.00008   -0.00075
  9 Cu   -0.00030   -0.00008    0.00067
 10 Cu   -0.00045    0.00027    0.00001
 11 Cu   -0.00092   -0.00020   -0.00092
 12 Cu   -0.00164   -0.00058    0.00185
 13 Cu   -0.00015    0.00102    0.00284
 14 Cu    0.00115    0.00022    0.00134
 15 Cu   -0.00324   -0.00274   -0.00378
 16 Cu   -0.00241    0.00380    0.04816
 17 Cu    0.00315    0.00647    0.03902
 18 Cu   -0.00037    0.00323    0.04698
 19 Cu    0.00548   -0.00168    0.04289
 20 Cu   -0.00391    0.00051   -0.01280
 21 Cu   -0.00827    0.02387   -0.00883
 22 Cu   -0.00864    0.01891   -0.01178
 23 Cu   -0.00085   -0.00043   -0.00025
 24 Cu   -0.00076   -0.00015   -0.00073
 25 Cu   -0.00057   -0.00016   -0.00032
 26 Cu   -0.00063   -0.00013   -0.00066
 27 Cu   -0.00078   -0.00016    0.00032
 28 Cu   -0.00129   -0.00010   -0.00004
 29 Cu   -0.00088   -0.00021    0.00097
 30 Cu    0.00768    0.00143    0.04615
 31 Cu   -0.00382   -0.00693    0.03282
 32 Cu   -0.01398    0.03472    0.05666
 33 Cu   -0.00515    0.01472   -0.02942
 34 Cu   -0.00105    0.00024   -0.00096
 35 Cu   -0.00052    0.00022   -0.00002
 36 Cu   -0.00144   -0.00003   -0.00142
 37 Cu   -0.00091    0.00014   -0.00055
 38 Cu    0.00460    0.00865    0.04230
 39 Cu   -0.00712   -0.00005    0.04380
 40 Cu   -0.00678    0.01430   -0.02620
 41 Cu    0.00484   -0.01717    0.00236
 42 Cu    0.01442    0.02005   -0.02523
 43 Cu   -0.00044   -0.00042    0.00015
 44 Cu   -0.00031   -0.00033   -0.00046
 45 Cu   -0.00081   -0.00026   -0.00043
 46 Cu   -0.00104   -0.00032    0.00073
 47 Cu   -0.00088   -0.00082    0.00003
 48 H    -0.00006    0.00101   -0.00164
 49 H     0.00181   -0.00113   -0.01088
 50 H     0.01055   -0.01029    0.00240
 51 H     0.01788    0.00142   -0.00058
 52 H     0.02081    0.00421    0.00526
 53 H     0.00281    0.00080    0.00125
 54 H     0.00685   -0.00159   -0.00264
 55 H     0.00511   -0.00555    0.00290
 56 H     0.01262   -0.00734    0.00125
 57 H     0.00644   -0.01377   -0.00396
 58 H     0.00406   -0.00765    0.00086
 59 H     0.00818   -0.00189   -0.00077
 60 H     0.00231   -0.00341   -0.02460
 61 H     0.00101   -0.00409    0.00097
 62 H    -0.00049   -0.00409   -0.00527
 63 H    -0.00723   -0.02849   -0.02068
 64 H     0.01235   -0.02745    0.00643
 65 O     0.00945   -0.00762    0.01157
 66 O     0.01771   -0.00285    0.00482
 67 O     0.00186   -0.00379    0.01090
 68 O    -0.00159   -0.01995    0.00151
 69 O    -0.00739   -0.00372    0.00411
 70 O    -0.01632   -0.00893    0.03003
 71 O     0.01699   -0.01474   -0.00173
 72 O    -0.00097    0.04156    0.01392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171090    1.505323   14.204540    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448546    3.721532   14.196004    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734533    1.503502   14.209761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018066    3.719331   14.202047    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308827    4.480524   16.298386    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985343    2.290097   16.413255    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732163    4.451866   16.354066    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445317    2.259796   16.338843    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731977    5.933408   14.215400    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017854    8.175187   14.193388    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300213    5.945665   14.201932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583604    8.178887   14.193138    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587866    6.711851   16.291089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291627    8.945464   16.299289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016355    6.710154   16.285286    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283219    1.506575   14.219822    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582816    3.719855   14.192335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148881    4.481308   16.271465    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581372    2.250542   16.288289    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163750    5.949676   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446942    8.175425   14.187688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728491    8.926556   16.277874    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441666    6.702277   16.284613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159719    8.933265   16.278135    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286666    1.245870   20.079660    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185704    2.116555   19.050141    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848785    2.120566   20.836750    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956546    4.082682   19.563603    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994244    3.533915   17.830433    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767875    3.560161   20.060793    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973586    4.736217   19.050352    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508068    1.286600   20.750258    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298210    3.230977   19.970614    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423940    5.829427   20.838079    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684232    6.524974   20.950583    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814271    8.679586   20.057288    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003421    8.760542   19.024606    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605431    7.853157   20.427937    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970007    8.479455   18.988897    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652196    5.560290   20.249014    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521417    7.116957   20.531555    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489517    2.131754   19.993552    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940668    3.985103   19.327495    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093748    8.676864   19.952242    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867806    2.184206   21.019569    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027892    6.688793   21.060806    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830599    8.696685   19.996792    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276891    4.433476   19.944880    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000385    6.289570   20.825815    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:55:47  -6.50   +inf  -266.005899    2             
iter:   2  12:56:50  -6.24  -4.10  -266.005913    2             
iter:   3  12:57:54  -7.06  -4.19  -266.005757    2             
iter:   4  12:58:57  -7.78  -5.11  -266.005754    2             

Converged after 4 iterations.

Dipole moment: (36.084022, 25.065343, -0.678756) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.755073
Potential:     +463.319479
External:        +0.000000
XC:            -122.228909
Entropy (-ST):   -0.549921
Local:          +10.933709
--------------------------
Free energy:   -266.280715
Extrapolated:  -266.005754

Fermi level: -2.87635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15033    0.23483
  0   295     -3.06120    0.21599
  0   296     -3.03064    0.20597
  0   297     -2.90634    0.14360

  1   294     -3.23551    0.24330
  1   295     -3.15099    0.23493
  1   296     -3.10937    0.22784
  1   297     -2.98758    0.18814



Forces in eV/Ang:
  0 Cu   -0.00189    0.00609    0.04319
  1 Cu    0.00455   -0.00374    0.04829
  2 Cu   -0.00419   -0.00306    0.04327
  3 Cu    0.00117   -0.00307    0.05028
  4 Cu    0.00142    0.00014    0.00256
  5 Cu    0.00407    0.02672   -0.01818
  6 Cu   -0.00159   -0.00401   -0.01325
  7 Cu    0.00379    0.02387    0.00145
  8 Cu   -0.00054    0.00004   -0.00086
  9 Cu   -0.00026   -0.00010    0.00040
 10 Cu   -0.00038    0.00019   -0.00006
 11 Cu   -0.00085   -0.00021   -0.00116
 12 Cu   -0.00163   -0.00051    0.00155
 13 Cu   -0.00024    0.00092    0.00268
 14 Cu    0.00108    0.00004    0.00136
 15 Cu   -0.00317   -0.00277   -0.00362
 16 Cu   -0.00237    0.00376    0.04771
 17 Cu    0.00311    0.00647    0.03858
 18 Cu   -0.00035    0.00320    0.04651
 19 Cu    0.00552   -0.00165    0.04240
 20 Cu   -0.00391    0.00049   -0.01340
 21 Cu   -0.00824    0.02385   -0.00936
 22 Cu   -0.00864    0.01887   -0.01233
 23 Cu   -0.00079   -0.00037   -0.00035
 24 Cu   -0.00074   -0.00010   -0.00065
 25 Cu   -0.00061   -0.00015   -0.00039
 26 Cu   -0.00068   -0.00010   -0.00065
 27 Cu   -0.00088    0.00011    0.00041
 28 Cu   -0.00115   -0.00019   -0.00006
 29 Cu   -0.00068    0.00002    0.00065
 30 Cu    0.00766    0.00145    0.04563
 31 Cu   -0.00384   -0.00692    0.03232
 32 Cu   -0.01397    0.03477    0.05606
 33 Cu   -0.00519    0.01473   -0.03000
 34 Cu   -0.00110    0.00020   -0.00095
 35 Cu   -0.00063    0.00018   -0.00027
 36 Cu   -0.00141   -0.00001   -0.00142
 37 Cu   -0.00091   -0.00016   -0.00074
 38 Cu    0.00454    0.00862    0.04186
 39 Cu   -0.00713   -0.00004    0.04338
 40 Cu   -0.00678    0.01428   -0.02682
 41 Cu    0.00484   -0.01717    0.00183
 42 Cu    0.01439    0.02004   -0.02579
 43 Cu   -0.00045   -0.00035   -0.00004
 44 Cu   -0.00027   -0.00029   -0.00050
 45 Cu   -0.00072   -0.00024   -0.00106
 46 Cu   -0.00112   -0.00023    0.00050
 47 Cu   -0.00110   -0.00084   -0.00005
 48 H     0.00082   -0.00039   -0.00117
 49 H     0.00300   -0.00120   -0.00750
 50 H     0.00896   -0.01058    0.00283
 51 H     0.01766    0.00128   -0.00051
 52 H     0.02081    0.00418    0.00495
 53 H     0.00273    0.00004    0.00145
 54 H     0.00736   -0.00206   -0.00158
 55 H     0.00425   -0.00765    0.00258
 56 H     0.01253   -0.00770    0.00143
 57 H     0.00532   -0.01164   -0.00330
 58 H     0.00271   -0.00736    0.00091
 59 H     0.00513   -0.00199    0.00011
 60 H     0.00072   -0.00402   -0.01586
 61 H     0.00089   -0.00403    0.00126
 62 H    -0.00021   -0.00363   -0.00285
 63 H    -0.00363   -0.02029   -0.01439
 64 H     0.00846   -0.02012    0.00448
 65 O     0.00858   -0.00703    0.00956
 66 O     0.01745   -0.00230    0.00528
 67 O     0.00136   -0.00425    0.00965
 68 O    -0.00041   -0.01922    0.00200
 69 O    -0.00604   -0.00491    0.00396
 70 O    -0.01377   -0.00839    0.02457
 71 O     0.01719   -0.01428   -0.00236
 72 O    -0.00101    0.03303    0.01150

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
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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     1.171088    1.505323   14.204537    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448545    3.721532   14.196005    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734532    1.503503   14.209761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018063    3.719330   14.202043    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308821    4.480522   16.298391    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985343    2.290101   16.413265    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732167    4.451866   16.354071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445306    2.259787   16.338831    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731975    5.933407   14.215399    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017851    8.175186   14.193385    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300211    5.945665   14.201930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583601    8.178887   14.193135    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587864    6.711851   16.291090    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291623    8.945463   16.299289    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016353    6.710154   16.285289    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283215    1.506576   14.219818    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582814    3.719856   14.192335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148876    4.481308   16.271460    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581369    2.250542   16.288287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163748    5.949675   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446941    8.175423   14.187686    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728489    8.926555   16.277871    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441662    6.702276   16.284615    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159716    8.933262   16.278134    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286665    1.245875   20.079654    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185708    2.116551   19.050098    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848824    2.120531   20.836759    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956608    4.082688   19.563602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994315    3.533925   17.830440    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767885    3.560165   20.060797    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973608    4.736212   19.050342    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508087    1.286584   20.750270    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298252    3.230954   19.970618    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423964    5.829377   20.838065    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684248    6.524948   20.950586    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814304    8.679580   20.057285    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003432    8.760532   19.024506    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605434    7.853142   20.427941    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970004    8.479440   18.988875    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652165    5.560178   20.248933    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521465    7.116852   20.531581    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489554    2.131725   19.993598    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940727    3.985094   19.327514    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093756    8.676852   19.952285    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867797    2.184133   21.019577    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027922    6.688786   21.060821    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830537    8.696652   19.996910    ( 0.0000,  0.0000,  0.0000)
  71 O      1.276950    4.433424   19.944876    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000382    6.289736   20.825869    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:02:43  -7.11   +inf  -266.005820    2             
iter:   2  13:03:46  -7.36  -4.60  -266.005781    2             
iter:   3  13:04:49  -8.10  -4.69  -266.005779    2             

Converged after 3 iterations.

Dipole moment: (36.086567, 25.065564, -0.678923) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.747088
Potential:     +463.310446
External:        +0.000000
XC:            -122.227333
Entropy (-ST):   -0.549913
Local:          +10.933153
--------------------------
Free energy:   -266.280735
Extrapolated:  -266.005779

Fermi level: -2.87623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15009    0.23482
  0   295     -3.06107    0.21599
  0   296     -3.03055    0.20598
  0   297     -2.90621    0.14360

  1   294     -3.23538    0.24330
  1   295     -3.15082    0.23492
  1   296     -3.10922    0.22783
  1   297     -2.98751    0.18816



Forces in eV/Ang:
  0 Cu   -0.00197    0.00606    0.04371
  1 Cu    0.00434   -0.00367    0.04881
  2 Cu   -0.00399   -0.00312    0.04386
  3 Cu    0.00132   -0.00303    0.05080
  4 Cu    0.00136    0.00009    0.00369
  5 Cu    0.00415    0.02667   -0.01700
  6 Cu   -0.00169   -0.00403   -0.01207
  7 Cu    0.00366    0.02382    0.00261
  8 Cu   -0.00052    0.00012   -0.00094
  9 Cu   -0.00035   -0.00009    0.00044
 10 Cu   -0.00050    0.00035   -0.00035
 11 Cu   -0.00086   -0.00017   -0.00109
 12 Cu   -0.00159   -0.00064    0.00049
 13 Cu   -0.00020    0.00136    0.00157
 14 Cu    0.00118   -0.00004   -0.00002
 15 Cu   -0.00313   -0.00246   -0.00508
 16 Cu   -0.00249    0.00385    0.04816
 17 Cu    0.00317    0.00642    0.03910
 18 Cu   -0.00039    0.00323    0.04694
 19 Cu    0.00536   -0.00171    0.04288
 20 Cu   -0.00393    0.00050   -0.01216
 21 Cu   -0.00834    0.02386   -0.00827
 22 Cu   -0.00861    0.01894   -0.01113
 23 Cu   -0.00086   -0.00052   -0.00042
 24 Cu   -0.00064   -0.00014   -0.00099
 25 Cu   -0.00050   -0.00023   -0.00038
 26 Cu   -0.00057   -0.00015   -0.00088
 27 Cu   -0.00077   -0.00033   -0.00105
 28 Cu   -0.00114   -0.00004   -0.00143
 29 Cu   -0.00076   -0.00035   -0.00048
 30 Cu    0.00754    0.00139    0.04623
 31 Cu   -0.00378   -0.00686    0.03284
 32 Cu   -0.01391    0.03469    0.05737
 33 Cu   -0.00504    0.01470   -0.02876
 34 Cu   -0.00099    0.00029   -0.00110
 35 Cu   -0.00051    0.00023   -0.00007
 36 Cu   -0.00155   -0.00005   -0.00284
 37 Cu   -0.00094    0.00027   -0.00211
 38 Cu    0.00470    0.00870    0.04230
 39 Cu   -0.00702   -0.00007    0.04383
 40 Cu   -0.00671    0.01430   -0.02555
 41 Cu    0.00479   -0.01714    0.00290
 42 Cu    0.01445    0.02004   -0.02465
 43 Cu   -0.00047   -0.00044    0.00001
 44 Cu   -0.00047   -0.00029   -0.00078
 45 Cu   -0.00080   -0.00030   -0.00203
 46 Cu   -0.00113   -0.00044   -0.00073
 47 Cu   -0.00102   -0.00079   -0.00156
 48 H     0.00172   -0.00189   -0.00085
 49 H     0.00423   -0.00113   -0.00381
 50 H     0.00726   -0.01068    0.00317
 51 H     0.01747    0.00128   -0.00033
 52 H     0.02096    0.00419    0.00450
 53 H     0.00248   -0.00078    0.00158
 54 H     0.00784   -0.00249   -0.00048
 55 H     0.00342   -0.00990    0.00203
 56 H     0.01266   -0.00796    0.00173
 57 H     0.00403   -0.00927   -0.00264
 58 H     0.00140   -0.00740    0.00083
 59 H     0.00193   -0.00210    0.00063
 60 H    -0.00104   -0.00471   -0.00625
 61 H     0.00084   -0.00400    0.00134
 62 H     0.00016   -0.00313   -0.00007
 63 H     0.00052   -0.01149   -0.00743
 64 H     0.00413   -0.01249    0.00201
 65 O     0.00629   -0.00532    0.00584
 66 O     0.01801   -0.00088    0.00709
 67 O     0.00082   -0.00490    0.00678
 68 O     0.00233   -0.01688    0.00230
 69 O    -0.00343   -0.00764    0.00333
 70 O    -0.00944   -0.00727    0.01476
 71 O     0.01701   -0.01300   -0.00365
 72 O    -0.00078    0.01772    0.00720

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171086    1.505323   14.204534    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448544    3.721532   14.196007    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734530    1.503504   14.209761    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018060    3.719329   14.202039    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308815    4.480520   16.298397    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985342    2.290105   16.413275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732171    4.451867   16.354076    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445293    2.259776   16.338815    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731971    5.933405   14.215398    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017849    8.175186   14.193382    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300209    5.945664   14.201928    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583599    8.178886   14.193132    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587860    6.711851   16.291090    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291618    8.945463   16.299287    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016350    6.710153   16.285290    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283210    1.506577   14.219814    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582811    3.719857   14.192334    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148870    4.481308   16.271452    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581365    2.250542   16.288282    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163746    5.949673   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446940    8.175422   14.187684    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728486    8.926554   16.277866    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441658    6.702275   16.284616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159713    8.933259   16.278132    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286665    1.245879   20.079648    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185715    2.116547   19.050056    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848866    2.120488   20.836770    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956681    4.082694   19.563602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994399    3.533936   17.830449    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767896    3.560167   20.060802    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973636    4.736206   19.050332    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508108    1.286560   20.750282    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298302    3.230927   19.970624    ( 0.0000,  0.0000,  0.0000)
  57 H      0.423990    5.829322   20.838050    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684263    6.524918   20.950589    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814335    8.679572   20.057282    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003441    8.760518   19.024410    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605438    7.853126   20.427945    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970002    8.479424   18.988854    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652137    5.560066   20.248852    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521514    7.116744   20.531606    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489593    2.131695   19.993644    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940798    3.985086   19.327538    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093763    8.676836   19.952329    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867791    2.184050   21.019587    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027952    6.688771   21.060838    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830472    8.696615   19.997032    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277019    4.433364   19.944869    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000379    6.289902   20.825925    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -6.38   +inf  -266.005841    3             
iter:   2  13:09:52  -6.61  -4.26  -266.005852    2             
iter:   3  13:10:55  -7.39  -4.34  -266.005784    2             
iter:   4  13:11:58  -7.62  -4.92  -266.005791    2             

Converged after 4 iterations.

Dipole moment: (36.089215, 25.066059, -0.679433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.777613
Potential:     +463.335142
External:        +0.000000
XC:            -122.221869
Entropy (-ST):   -0.549911
Local:          +10.933506
--------------------------
Free energy:   -266.280746
Extrapolated:  -266.005791

Fermi level: -2.87666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15059    0.23483
  0   295     -3.06150    0.21599
  0   296     -3.03095    0.20597
  0   297     -2.90664    0.14360

  1   294     -3.23582    0.24330
  1   295     -3.15128    0.23492
  1   296     -3.10967    0.22783
  1   297     -2.98791    0.18815



Forces in eV/Ang:
  0 Cu   -0.00187    0.00612    0.04405
  1 Cu    0.00462   -0.00375    0.04916
  2 Cu   -0.00426   -0.00302    0.04413
  3 Cu    0.00112   -0.00307    0.05116
  4 Cu    0.00143    0.00014    0.00279
  5 Cu    0.00406    0.02673   -0.01795
  6 Cu   -0.00156   -0.00400   -0.01304
  7 Cu    0.00383    0.02389    0.00170
  8 Cu   -0.00058   -0.00005   -0.00089
  9 Cu   -0.00023   -0.00010    0.00027
 10 Cu   -0.00032    0.00012   -0.00009
 11 Cu   -0.00081   -0.00022   -0.00126
 12 Cu   -0.00161   -0.00046    0.00184
 13 Cu   -0.00029    0.00071    0.00303
 14 Cu    0.00097    0.00000    0.00162
 15 Cu   -0.00310   -0.00283   -0.00323
 16 Cu   -0.00232    0.00373    0.04862
 17 Cu    0.00310    0.00649    0.03946
 18 Cu   -0.00035    0.00318    0.04744
 19 Cu    0.00558   -0.00163    0.04330
 20 Cu   -0.00391    0.00048   -0.01316
 21 Cu   -0.00821    0.02383   -0.00910
 22 Cu   -0.00867    0.01882   -0.01213
 23 Cu   -0.00074   -0.00028   -0.00044
 24 Cu   -0.00074   -0.00009   -0.00062
 25 Cu   -0.00065   -0.00010   -0.00046
 26 Cu   -0.00071   -0.00007   -0.00057
 27 Cu   -0.00089    0.00028    0.00072
 28 Cu   -0.00115   -0.00020    0.00033
 29 Cu   -0.00067    0.00019    0.00095
 30 Cu    0.00771    0.00149    0.04649
 31 Cu   -0.00386   -0.00694    0.03323
 32 Cu   -0.01401    0.03481    0.05624
 33 Cu   -0.00525    0.01475   -0.02980
 34 Cu   -0.00110    0.00013   -0.00096
 35 Cu   -0.00068    0.00014   -0.00046
 36 Cu   -0.00130   -0.00002   -0.00099
 37 Cu   -0.00091   -0.00035   -0.00022
 38 Cu    0.00449    0.00859    0.04277
 39 Cu   -0.00717   -0.00003    0.04426
 40 Cu   -0.00681    0.01426   -0.02656
 41 Cu    0.00486   -0.01720    0.00210
 42 Cu    0.01437    0.02001   -0.02553
 43 Cu   -0.00043   -0.00027   -0.00015
 44 Cu   -0.00024   -0.00027   -0.00048
 45 Cu   -0.00065   -0.00024   -0.00025
 46 Cu   -0.00109   -0.00012    0.00083
 47 Cu   -0.00115   -0.00085    0.00047
 48 H     0.00266   -0.00352   -0.00055
 49 H     0.00547   -0.00111    0.00009
 50 H     0.00548   -0.01078    0.00352
 51 H     0.01722    0.00117   -0.00018
 52 H     0.02095    0.00418    0.00462
 53 H     0.00230   -0.00158    0.00171
 54 H     0.00836   -0.00295    0.00086
 55 H     0.00255   -0.01225    0.00138
 56 H     0.01264   -0.00821    0.00199
 57 H     0.00281   -0.00689   -0.00195
 58 H    -0.00006   -0.00740    0.00073
 59 H    -0.00151   -0.00217    0.00105
 60 H    -0.00268   -0.00533    0.00354
 61 H     0.00071   -0.00400    0.00145
 62 H     0.00050   -0.00258    0.00268
 63 H     0.00480   -0.00264   -0.00017
 64 H    -0.00056   -0.00445   -0.00077
 65 O     0.00360   -0.00351    0.00066
 66 O     0.01827   -0.00119    0.00499
 67 O     0.00001   -0.00553    0.00296
 68 O     0.00542   -0.01406    0.00262
 69 O     0.00003   -0.01052    0.00260
 70 O    -0.00289   -0.00599    0.00164
 71 O     0.01680   -0.01134   -0.00518
 72 O    -0.00055   -0.00325    0.00157

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171083    1.505324   14.204529    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448542    3.721532   14.196009    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734528    1.503505   14.209760    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018055    3.719328   14.202033    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308807    4.480518   16.298404    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985340    2.290111   16.413289    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732177    4.451868   16.354084    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445277    2.259762   16.338796    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731967    5.933403   14.215396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017845    8.175185   14.193378    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300206    5.945663   14.201926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583595    8.178886   14.193128    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587856    6.711851   16.291091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291612    8.945462   16.299285    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016346    6.710153   16.285293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283205    1.506578   14.219809    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582808    3.719858   14.192333    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148862    4.481309   16.271444    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581361    2.250542   16.288277    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163744    5.949671   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446939    8.175421   14.187681    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728482    8.926553   16.277861    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441652    6.702274   16.284618    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159707    8.933254   16.278131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286669    1.245878   20.079641    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185729    2.116540   19.050014    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848915    2.120432   20.836785    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956775    4.082702   19.563602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994509    3.533951   17.830460    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767910    3.560168   20.060810    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973673    4.736195   19.050323    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508132    1.286521   20.750297    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298367    3.230890   19.970632    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424019    5.829260   20.838032    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684278    6.524879   20.950594    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814364    8.679562   20.057281    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003446    8.760497   19.024320    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605442    7.853104   20.427951    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970001    8.479404   18.988837    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652114    5.559951   20.248773    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521561    7.116632   20.531630    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489636    2.131660   19.993691    ( 0.0000,  0.0000,  0.0000)
  66 O      3.940890    3.985077   19.327570    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093771    8.676814   19.952377    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867792    2.183950   21.019601    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027981    6.688744   21.060858    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830404    8.696570   19.997153    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277107    4.433291   19.944855    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000375    6.290062   20.825982    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:14:52  -6.71   +inf  -266.005808    2             
iter:   2  13:15:55  -6.83  -4.38  -266.005831    2             
iter:   3  13:16:58  -7.53  -4.48  -266.005785    2             

Converged after 3 iterations.

Dipole moment: (36.092023, 25.066225, -0.678837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.764437
Potential:     +463.321408
External:        +0.000000
XC:            -122.221125
Entropy (-ST):   -0.549940
Local:          +10.933339
--------------------------
Free energy:   -266.280755
Extrapolated:  -266.005785

Fermi level: -2.87678

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15079    0.23484
  0   295     -3.06164    0.21599
  0   296     -3.03107    0.20597
  0   297     -2.90678    0.14361

  1   294     -3.23598    0.24330
  1   295     -3.15141    0.23493
  1   296     -3.10980    0.22784
  1   297     -2.98799    0.18813



Forces in eV/Ang:
  0 Cu   -0.00203    0.00597    0.04127
  1 Cu    0.00412   -0.00365    0.04629
  2 Cu   -0.00375   -0.00322    0.04144
  3 Cu    0.00151   -0.00304    0.04832
  4 Cu    0.00129    0.00004    0.00287
  5 Cu    0.00423    0.02664   -0.01781
  6 Cu   -0.00180   -0.00404   -0.01273
  7 Cu    0.00348    0.02380    0.00179
  8 Cu   -0.00051    0.00017   -0.00076
  9 Cu   -0.00040   -0.00009    0.00069
 10 Cu   -0.00058    0.00046   -0.00030
 11 Cu   -0.00081   -0.00013   -0.00065
 12 Cu   -0.00155   -0.00068   -0.00062
 13 Cu   -0.00023    0.00197    0.00026
 14 Cu    0.00123   -0.00035   -0.00127
 15 Cu   -0.00302   -0.00192   -0.00638
 16 Cu   -0.00263    0.00394    0.04552
 17 Cu    0.00320    0.00637    0.03658
 18 Cu   -0.00041    0.00327    0.04435
 19 Cu    0.00519   -0.00174    0.04032
 20 Cu   -0.00397    0.00051   -0.01286
 21 Cu   -0.00844    0.02392   -0.00908
 22 Cu   -0.00856    0.01907   -0.01175
 23 Cu   -0.00087   -0.00066   -0.00006
 24 Cu   -0.00054   -0.00017   -0.00091
 25 Cu   -0.00040   -0.00032    0.00004
 26 Cu   -0.00046   -0.00018   -0.00081
 27 Cu   -0.00078   -0.00070   -0.00236
 28 Cu   -0.00092    0.00002   -0.00301
 29 Cu   -0.00059   -0.00079   -0.00192
 30 Cu    0.00737    0.00128    0.04375
 31 Cu   -0.00374   -0.00680    0.03025
 32 Cu   -0.01384    0.03462    0.05685
 33 Cu   -0.00488    0.01468   -0.02935
 34 Cu   -0.00088    0.00038   -0.00085
 35 Cu   -0.00050    0.00026    0.00045
 36 Cu   -0.00167   -0.00008   -0.00395
 37 Cu   -0.00096    0.00059   -0.00345
 38 Cu    0.00486    0.00879    0.03966
 39 Cu   -0.00688   -0.00007    0.04132
 40 Cu   -0.00661    0.01433   -0.02628
 41 Cu    0.00472   -0.01709    0.00204
 42 Cu    0.01449    0.02010   -0.02542
 43 Cu   -0.00052   -0.00046    0.00031
 44 Cu   -0.00066   -0.00026   -0.00075
 45 Cu   -0.00084   -0.00030   -0.00370
 46 Cu   -0.00125   -0.00082   -0.00226
 47 Cu   -0.00116   -0.00075   -0.00314
 48 H     0.00362   -0.00508   -0.00009
 49 H     0.00673   -0.00103    0.00374
 50 H     0.00381   -0.01106    0.00399
 51 H     0.01694    0.00114    0.00003
 52 H     0.02115    0.00420    0.00377
 53 H     0.00214   -0.00254    0.00185
 54 H     0.00890   -0.00342    0.00183
 55 H     0.00175   -0.01462    0.00098
 56 H     0.01275   -0.00856    0.00238
 57 H     0.00150   -0.00455   -0.00119
 58 H    -0.00143   -0.00737    0.00077
 59 H    -0.00489   -0.00234    0.00184
 60 H    -0.00435   -0.00606    0.01295
 61 H     0.00062   -0.00401    0.00170
 62 H     0.00084   -0.00214    0.00545
 63 H     0.00888    0.00611    0.00674
 64 H    -0.00485    0.00327   -0.00305
 65 O     0.00181   -0.00188   -0.00238
 66 O     0.01829    0.00098    0.00877
 67 O    -0.00032   -0.00609    0.00104
 68 O     0.00793   -0.01237    0.00349
 69 O     0.00231   -0.01288    0.00239
 70 O     0.00114   -0.00532   -0.00639
 71 O     0.01697   -0.01048   -0.00640
 72 O    -0.00019   -0.01669   -0.00193

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
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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     1.171080    1.505325   14.204524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448540    3.721531   14.196013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734525    1.503507   14.209759    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018050    3.719327   14.202026    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308797    4.480514   16.298411    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985338    2.290119   16.413304    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732184    4.451868   16.354089    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445257    2.259746   16.338767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731962    5.933400   14.215394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017840    8.175184   14.193373    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300202    5.945662   14.201924    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583591    8.178885   14.193123    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587850    6.711850   16.291089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291604    8.945461   16.299279    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016341    6.710152   16.285293    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283198    1.506580   14.219803    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582804    3.719859   14.192332    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148852    4.481308   16.271430    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581355    2.250543   16.288268    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163741    5.949668   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446936    8.175419   14.187677    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728477    8.926551   16.277850    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441645    6.702272   16.284616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159701    8.933249   16.278125    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286678    1.245869   20.079634    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185753    2.116533   19.049978    ( 0.0000,  0.0000,  0.0000)
  50 H      5.848968    2.120361   20.836806    ( 0.0000,  0.0000,  0.0000)
  51 H      2.956891    4.082712   19.563601    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994647    3.533971   17.830476    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767926    3.560166   20.060820    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973723    4.736181   19.050317    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508158    1.286462   20.750313    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298449    3.230842   19.970644    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424049    5.829192   20.838013    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684291    6.524830   20.950600    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814386    8.679548   20.057283    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003446    8.760469   19.024248    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605448    7.853077   20.427960    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970001    8.479382   18.988828    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652105    5.559846   20.248703    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521600    7.116525   20.531650    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489681    2.131623   19.993733    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941007    3.985070   19.327613    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093778    8.676783   19.952426    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867804    2.183834   21.019619    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028007    6.688699   21.060881    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830339    8.696519   19.997265    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277219    4.433204   19.944833    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000371    6.290198   20.826036    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:20:55  -5.79   +inf  -266.006481    2             
iter:   2  13:21:58  -5.83  -3.89  -266.006123    2             
iter:   3  13:23:01  -6.51  -4.01  -266.005853    2             
iter:   4  13:24:04  -6.94  -4.61  -266.005805    2             
iter:   5  13:25:07  -7.45  -4.94  -266.005796    2             

Converged after 5 iterations.

Dipole moment: (36.094671, 25.066888, -0.679623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.775845
Potential:     +463.328838
External:        +0.000000
XC:            -122.218182
Entropy (-ST):   -0.549916
Local:          +10.934351
--------------------------
Free energy:   -266.280754
Extrapolated:  -266.005796

Fermi level: -2.87709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15105    0.23483
  0   295     -3.06193    0.21598
  0   296     -3.03138    0.20597
  0   297     -2.90707    0.14359

  1   294     -3.23627    0.24330
  1   295     -3.15173    0.23493
  1   296     -3.11010    0.22783
  1   297     -2.98832    0.18814



Forces in eV/Ang:
  0 Cu   -0.00190    0.00610    0.04307
  1 Cu    0.00447   -0.00374    0.04819
  2 Cu   -0.00409   -0.00305    0.04317
  3 Cu    0.00124   -0.00308    0.05019
  4 Cu    0.00140    0.00008    0.00236
  5 Cu    0.00414    0.02672   -0.01832
  6 Cu   -0.00163   -0.00404   -0.01343
  7 Cu    0.00372    0.02388    0.00130
  8 Cu   -0.00068   -0.00012   -0.00104
  9 Cu   -0.00028   -0.00011    0.00000
 10 Cu   -0.00030    0.00010   -0.00042
 11 Cu   -0.00069   -0.00024   -0.00142
 12 Cu   -0.00144   -0.00046    0.00124
 13 Cu   -0.00028    0.00076    0.00258
 14 Cu    0.00092   -0.00028    0.00110
 15 Cu   -0.00302   -0.00268   -0.00377
 16 Cu   -0.00243    0.00374    0.04762
 17 Cu    0.00312    0.00647    0.03848
 18 Cu   -0.00036    0.00316    0.04641
 19 Cu    0.00545   -0.00165    0.04229
 20 Cu   -0.00397    0.00051   -0.01350
 21 Cu   -0.00827    0.02386   -0.00955
 22 Cu   -0.00866    0.01887   -0.01248
 23 Cu   -0.00070   -0.00028   -0.00060
 24 Cu   -0.00057   -0.00006   -0.00081
 25 Cu   -0.00057   -0.00008   -0.00048
 26 Cu   -0.00069   -0.00004   -0.00068
 27 Cu   -0.00090    0.00027    0.00001
 28 Cu   -0.00098   -0.00014   -0.00027
 29 Cu   -0.00050    0.00023    0.00035
 30 Cu    0.00758    0.00146    0.04553
 31 Cu   -0.00384   -0.00692    0.03221
 32 Cu   -0.01399    0.03480    0.05594
 33 Cu   -0.00517    0.01471   -0.03017
 34 Cu   -0.00100    0.00008   -0.00104
 35 Cu   -0.00073    0.00011   -0.00048
 36 Cu   -0.00145   -0.00005   -0.00161
 37 Cu   -0.00096   -0.00038   -0.00085
 38 Cu    0.00461    0.00861    0.04175
 39 Cu   -0.00706   -0.00003    0.04325
 40 Cu   -0.00673    0.01430   -0.02692
 41 Cu    0.00483   -0.01715    0.00169
 42 Cu    0.01442    0.02004   -0.02599
 43 Cu   -0.00053   -0.00019   -0.00026
 44 Cu   -0.00040   -0.00020   -0.00073
 45 Cu   -0.00059   -0.00027   -0.00060
 46 Cu   -0.00121   -0.00011    0.00021
 47 Cu   -0.00134   -0.00085   -0.00019
 48 H     0.00441   -0.00654    0.00003
 49 H     0.00775   -0.00095    0.00727
 50 H     0.00229   -0.01103    0.00415
 51 H     0.01670    0.00101    0.00024
 52 H     0.02114    0.00421    0.00409
 53 H     0.00200   -0.00325    0.00186
 54 H     0.00935   -0.00381    0.00309
 55 H     0.00104   -0.01673    0.00017
 56 H     0.01274   -0.00861    0.00261
 57 H     0.00045   -0.00253   -0.00062
 58 H    -0.00270   -0.00763    0.00057
 59 H    -0.00798   -0.00239    0.00188
 60 H    -0.00566   -0.00654    0.02149
 61 H     0.00050   -0.00411    0.00165
 62 H     0.00114   -0.00166    0.00784
 63 H     0.01279    0.01360    0.01321
 64 H    -0.00920    0.01030   -0.00588
 65 O    -0.00181    0.00054   -0.00878
 66 O     0.01925    0.00007    0.00606
 67 O    -0.00118   -0.00657   -0.00396
 68 O     0.01166   -0.00837    0.00330
 69 O     0.00666   -0.01639    0.00116
 70 O     0.00944   -0.00362   -0.02226
 71 O     0.01618   -0.00800   -0.00803
 72 O     0.00030   -0.04240   -0.00873

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171075    1.505325   14.204517    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448538    3.721530   14.196016    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734522    1.503509   14.209757    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018043    3.719326   14.202016    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308785    4.480510   16.298419    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985336    2.290128   16.413323    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732193    4.451868   16.354096    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445232    2.259725   16.338733    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731955    5.933396   14.215391    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017835    8.175183   14.193367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300198    5.945661   14.201921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583586    8.178884   14.193117    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587844    6.711850   16.291086    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291595    8.945461   16.299273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016336    6.710151   16.285294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283189    1.506582   14.219795    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582799    3.719861   14.192330    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148840    4.481308   16.271413    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581347    2.250543   16.288257    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163737    5.949665   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446933    8.175417   14.187672    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728471    8.926549   16.277839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441635    6.702269   16.284615    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159692    8.933243   16.278119    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286693    1.245851   20.079627    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185788    2.116524   19.049954    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849025    2.120273   20.836834    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957034    4.082723   19.563602    ( 0.0000,  0.0000,  0.0000)
  52 H      3.994818    3.533997   17.830495    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767946    3.560158   20.060833    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973787    4.736160   19.050315    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508186    1.286376   20.750329    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298551    3.230781   19.970660    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424080    5.829120   20.837993    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684300    6.524769   20.950606    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814395    8.679531   20.057288    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003436    8.760430   19.024212    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605454    7.853043   20.427971    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970002    8.479357   18.988832    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652116    5.559763   20.248656    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521625    7.116436   20.531660    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489723    2.131587   19.993762    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941155    3.985064   19.327666    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093783    8.676742   19.952469    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867835    2.183705   21.019643    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028023    6.688628   21.060906    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830289    8.696462   19.997340    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277356    4.433105   19.944799    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000367    6.290264   20.826075    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:06  -6.67   +inf  -266.005927    2             
iter:   2  13:29:09  -6.45  -4.23  -266.005848    2             
iter:   3  13:30:12  -7.32  -4.29  -266.005799    2             
iter:   4  13:31:15  -7.80  -5.20  -266.005804    2             

Converged after 4 iterations.

Dipole moment: (36.096801, 25.067468, -0.679974) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.803007
Potential:     +463.352021
External:        +0.000000
XC:            -122.214814
Entropy (-ST):   -0.549919
Local:          +10.934956
--------------------------
Free energy:   -266.280764
Extrapolated:  -266.005804

Fermi level: -2.87722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15118    0.23483
  0   295     -3.06206    0.21599
  0   296     -3.03150    0.20597
  0   297     -2.90720    0.14360

  1   294     -3.23640    0.24330
  1   295     -3.15184    0.23493
  1   296     -3.11023    0.22783
  1   297     -2.98847    0.18815



Forces in eV/Ang:
  0 Cu   -0.00197    0.00602    0.04318
  1 Cu    0.00435   -0.00369    0.04824
  2 Cu   -0.00399   -0.00316    0.04327
  3 Cu    0.00131   -0.00306    0.05025
  4 Cu    0.00131    0.00012    0.00329
  5 Cu    0.00413    0.02665   -0.01742
  6 Cu   -0.00167   -0.00399   -0.01247
  7 Cu    0.00365    0.02381    0.00216
  8 Cu   -0.00053    0.00008   -0.00078
  9 Cu   -0.00028   -0.00003    0.00062
 10 Cu   -0.00049    0.00032   -0.00007
 11 Cu   -0.00084   -0.00010   -0.00064
 12 Cu   -0.00164   -0.00056    0.00076
 13 Cu   -0.00039    0.00147    0.00182
 14 Cu    0.00096   -0.00021    0.00065
 15 Cu   -0.00287   -0.00209   -0.00458
 16 Cu   -0.00248    0.00388    0.04759
 17 Cu    0.00317    0.00644    0.03850
 18 Cu   -0.00039    0.00327    0.04642
 19 Cu    0.00537   -0.00169    0.04234
 20 Cu   -0.00393    0.00047   -0.01265
 21 Cu   -0.00835    0.02391   -0.00867
 22 Cu   -0.00860    0.01898   -0.01151
 23 Cu   -0.00082   -0.00049   -0.00009
 24 Cu   -0.00070   -0.00022   -0.00070
 25 Cu   -0.00052   -0.00029   -0.00014
 26 Cu   -0.00052   -0.00017   -0.00068
 27 Cu   -0.00081   -0.00046   -0.00078
 28 Cu   -0.00113   -0.00004   -0.00115
 29 Cu   -0.00082   -0.00051   -0.00024
 30 Cu    0.00756    0.00135    0.04561
 31 Cu   -0.00379   -0.00688    0.03225
 32 Cu   -0.01392    0.03467    0.05690
 33 Cu   -0.00504    0.01476   -0.02912
 34 Cu   -0.00093    0.00028   -0.00081
 35 Cu   -0.00054    0.00022    0.00002
 36 Cu   -0.00127   -0.00008   -0.00218
 37 Cu   -0.00095    0.00031   -0.00163
 38 Cu    0.00469    0.00873    0.04173
 39 Cu   -0.00704   -0.00005    0.04330
 40 Cu   -0.00672    0.01426   -0.02600
 41 Cu    0.00477   -0.01719    0.00247
 42 Cu    0.01442    0.02006   -0.02500
 43 Cu   -0.00042   -0.00037    0.00007
 44 Cu   -0.00042   -0.00031   -0.00051
 45 Cu   -0.00075   -0.00025   -0.00161
 46 Cu   -0.00096   -0.00067   -0.00049
 47 Cu   -0.00101   -0.00078   -0.00134
 48 H     0.00500   -0.00750    0.00031
 49 H     0.00849   -0.00087    0.00939
 50 H     0.00136   -0.01141    0.00447
 51 H     0.01666    0.00090    0.00034
 52 H     0.02129    0.00433    0.00385
 53 H     0.00211   -0.00398    0.00184
 54 H     0.00983   -0.00416    0.00358
 55 H     0.00076   -0.01821   -0.00005
 56 H     0.01276   -0.00869    0.00281
 57 H    -0.00030   -0.00130   -0.00014
 58 H    -0.00349   -0.00779    0.00061
 59 H    -0.01013   -0.00257    0.00232
 60 H    -0.00646   -0.00699    0.02658
 61 H     0.00043   -0.00422    0.00183
 62 H     0.00135   -0.00147    0.00948
 63 H     0.01513    0.01823    0.01708
 64 H    -0.01173    0.01464   -0.00726
 65 O    -0.00303    0.00192   -0.01166
 66 O     0.01911    0.00085    0.00499
 67 O    -0.00123   -0.00690   -0.00573
 68 O     0.01366   -0.00731    0.00425
 69 O     0.00842   -0.01807    0.00099
 70 O     0.01303   -0.00351   -0.02856
 71 O     0.01654   -0.00734   -0.00947
 72 O     0.00073   -0.05290   -0.01143

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171070    1.505326   14.204508    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448535    3.721530   14.196020    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734518    1.503511   14.209755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018035    3.719324   14.202006    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308769    4.480505   16.298429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985333    2.290140   16.413345    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732204    4.451868   16.354105    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445202    2.259701   16.338691    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731948    5.933392   14.215389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017828    8.175182   14.193359    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300192    5.945659   14.201918    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583580    8.178883   14.193110    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587835    6.711849   16.291082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291584    8.945460   16.299265    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016329    6.710149   16.285294    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283179    1.506584   14.219786    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582794    3.719863   14.192329    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148826    4.481308   16.271392    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581338    2.250543   16.288243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163732    5.949662   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446929    8.175414   14.187666    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728463    8.926546   16.277824    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441624    6.702266   16.284613    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159681    8.933235   16.278111    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286718    1.245818   20.079621    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185839    2.116513   19.049948    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849084    2.120164   20.836870    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957207    4.082736   19.563604    ( 0.0000,  0.0000,  0.0000)
  52 H      3.995027    3.534030   17.830520    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767970    3.560143   20.060849    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973869    4.736131   19.050321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508215    1.286256   20.750345    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298676    3.230705   19.970681    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424111    5.829046   20.837973    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684302    6.524694   20.950614    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814385    8.679509   20.057297    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003414    8.760378   19.024225    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605460    7.853002   20.427986    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970006    8.479329   18.988853    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652155    5.559714   20.248641    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521628    7.116374   20.531657    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489760    2.131554   19.993768    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941337    3.985059   19.327729    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093785    8.676689   19.952500    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867891    2.183563   21.019675    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.028022    6.688524   21.060932    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830264    8.696399   19.997361    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277522    4.432993   19.944747    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000365    6.290231   20.826093    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:56  -7.20   +inf  -266.005843    2             
iter:   2  13:33:59  -7.20  -4.59  -266.005859    2             
iter:   3  13:35:02  -8.20  -4.64  -266.005837    2             

Converged after 3 iterations.

Dipole moment: (36.097821, 25.068192, -0.680517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.768163
Potential:     +463.319796
External:        +0.000000
XC:            -122.218533
Entropy (-ST):   -0.549910
Local:          +10.936019
--------------------------
Free energy:   -266.280792
Extrapolated:  -266.005837

Fermi level: -2.87758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15159    0.23484
  0   295     -3.06240    0.21598
  0   296     -3.03183    0.20596
  0   297     -2.90755    0.14359

  1   294     -3.23677    0.24330
  1   295     -3.15225    0.23493
  1   296     -3.11060    0.22784
  1   297     -2.98882    0.18814



Forces in eV/Ang:
  0 Cu   -0.00182    0.00623    0.04383
  1 Cu    0.00477   -0.00373    0.04891
  2 Cu   -0.00440   -0.00292    0.04386
  3 Cu    0.00104   -0.00305    0.05088
  4 Cu    0.00149    0.00005    0.00220
  5 Cu    0.00402    0.02679   -0.01844
  6 Cu   -0.00152   -0.00408   -0.01379
  7 Cu    0.00393    0.02396    0.00115
  8 Cu   -0.00074   -0.00032   -0.00073
  9 Cu   -0.00024   -0.00020    0.00007
 10 Cu   -0.00022   -0.00011   -0.00003
 11 Cu   -0.00062   -0.00032   -0.00112
 12 Cu   -0.00148   -0.00037    0.00301
 13 Cu   -0.00011    0.00010    0.00413
 14 Cu    0.00090   -0.00002    0.00253
 15 Cu   -0.00293   -0.00313   -0.00213
 16 Cu   -0.00222    0.00359    0.04838
 17 Cu    0.00305    0.00645    0.03916
 18 Cu   -0.00029    0.00308    0.04718
 19 Cu    0.00571   -0.00166    0.04304
 20 Cu   -0.00388    0.00056   -0.01374
 21 Cu   -0.00809    0.02379   -0.00976
 22 Cu   -0.00876    0.01877   -0.01286
 23 Cu   -0.00058   -0.00005   -0.00032
 24 Cu   -0.00058   -0.00002   -0.00031
 25 Cu   -0.00059    0.00006   -0.00031
 26 Cu   -0.00072    0.00008   -0.00023
 27 Cu   -0.00099    0.00063    0.00187
 28 Cu   -0.00109   -0.00017    0.00168
 29 Cu   -0.00056    0.00064    0.00224
 30 Cu    0.00780    0.00161    0.04623
 31 Cu   -0.00393   -0.00693    0.03295
 32 Cu   -0.01410    0.03487    0.05560
 33 Cu   -0.00539    0.01470   -0.03050
 34 Cu   -0.00093   -0.00013   -0.00071
 35 Cu   -0.00076   -0.00004   -0.00053
 36 Cu   -0.00139   -0.00000    0.00030
 37 Cu   -0.00108   -0.00080    0.00125
 38 Cu    0.00433    0.00847    0.04248
 39 Cu   -0.00725   -0.00003    0.04398
 40 Cu   -0.00693    0.01433   -0.02711
 41 Cu    0.00492   -0.01713    0.00159
 42 Cu    0.01431    0.01996   -0.02614
 43 Cu   -0.00054    0.00002   -0.00018
 44 Cu   -0.00031   -0.00009   -0.00019
 45 Cu   -0.00049   -0.00029    0.00165
 46 Cu   -0.00097    0.00035    0.00199
 47 Cu   -0.00123   -0.00088    0.00178
 48 H     0.00509   -0.00775    0.00015
 49 H     0.00870   -0.00085    0.00991
 50 H     0.00137   -0.01179    0.00450
 51 H     0.01669    0.00089    0.00060
 52 H     0.02153    0.00437    0.00415
 53 H     0.00244   -0.00426    0.00166
 54 H     0.01023   -0.00434    0.00377
 55 H     0.00102   -0.01890   -0.00028
 56 H     0.01301   -0.00866    0.00304
 57 H    -0.00040   -0.00136   -0.00006
 58 H    -0.00362   -0.00841    0.00054
 59 H    -0.01064   -0.00272    0.00198
 60 H    -0.00644   -0.00719    0.02745
 61 H     0.00045   -0.00446    0.00170
 62 H     0.00139   -0.00155    0.00976
 63 H     0.01584    0.01848    0.01784
 64 H    -0.01254    0.01532   -0.00804
 65 O    -0.00457    0.00334   -0.01508
 66 O     0.01929    0.00110    0.00345
 67 O    -0.00139   -0.00745   -0.00851
 68 O     0.01590   -0.00596    0.00504
 69 O     0.01015   -0.02024    0.00059
 70 O     0.01741   -0.00350   -0.03595
 71 O     0.01712   -0.00624   -0.01071
 72 O     0.00124   -0.06477   -0.01453

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171063    1.505326   14.204498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448531    3.721529   14.196024    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734513    1.503513   14.209753    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018026    3.719322   14.201993    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308751    4.480499   16.298445    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985330    2.290153   16.413376    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732217    4.451867   16.354120    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445165    2.259669   16.338645    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731938    5.933387   14.215385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017820    8.175181   14.193350    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300185    5.945657   14.201914    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583572    8.178882   14.193102    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587825    6.711849   16.291082    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291570    8.945459   16.299260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016321    6.710149   16.285299    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283167    1.506587   14.219775    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582786    3.719865   14.192326    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148808    4.481308   16.271372    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581327    2.250542   16.288232    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163727    5.949658   14.191385    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446925    8.175411   14.187659    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728455    8.926542   16.277813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441611    6.702263   16.284616    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159668    8.933225   16.278106    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286755    1.245769   20.079615    ( 0.0000,  0.0000,  0.0000)
  49 H      7.185909    2.116501   19.049963    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849146    2.120030   20.836917    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957416    4.082751   19.563607    ( 0.0000,  0.0000,  0.0000)
  52 H      3.995284    3.534071   17.830551    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767998    3.560118   20.060869    ( 0.0000,  0.0000,  0.0000)
  54 H      0.973974    4.736094   19.050335    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508246    1.286096   20.750360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.298829    3.230611   19.970709    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424140    5.828970   20.837953    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684296    6.524601   20.950622    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814351    8.679481   20.057310    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003378    8.760311   19.024299    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605468    7.852951   20.428004    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970013    8.479298   18.988896    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652229    5.559707   20.248665    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521602    7.116347   20.531636    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489786    2.131530   19.993741    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941561    3.985058   19.327800    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093785    8.676619   19.952512    ( 0.0000,  0.0000,  0.0000)
  68 O      4.867983    2.183408   21.019719    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027999    6.688376   21.060960    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830277    8.696329   19.997303    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277725    4.432868   19.944671    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000366    6.290055   20.826078    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:39:02  -6.59   +inf  -266.005926    2             
iter:   2  13:40:05  -6.72  -4.29  -266.005939    2             
iter:   3  13:41:08  -7.32  -4.42  -266.005880    2             
iter:   4  13:42:11  -7.44  -4.78  -266.005883    2             

Converged after 4 iterations.

Dipole moment: (36.097785, 25.068990, -0.680159) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.806389
Potential:     +463.355169
External:        +0.000000
XC:            -122.217138
Entropy (-ST):   -0.549922
Local:          +10.937436
--------------------------
Free energy:   -266.280843
Extrapolated:  -266.005883

Fermi level: -2.87748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15150    0.23484
  0   295     -3.06231    0.21598
  0   296     -3.03174    0.20596
  0   297     -2.90747    0.14361

  1   294     -3.23666    0.24330
  1   295     -3.15213    0.23493
  1   296     -3.11050    0.22784
  1   297     -2.98870    0.18814



Forces in eV/Ang:
  0 Cu   -0.00190    0.00609    0.04308
  1 Cu    0.00468   -0.00364    0.04808
  2 Cu   -0.00434   -0.00310    0.04312
  3 Cu    0.00107   -0.00300    0.05011
  4 Cu    0.00132    0.00015    0.00302
  5 Cu    0.00400    0.02672   -0.01771
  6 Cu   -0.00151   -0.00397   -0.01296
  7 Cu    0.00382    0.02387    0.00180
  8 Cu   -0.00047    0.00004   -0.00111
  9 Cu   -0.00007    0.00002    0.00056
 10 Cu   -0.00041    0.00032   -0.00001
 11 Cu   -0.00092   -0.00008   -0.00052
 12 Cu   -0.00192   -0.00049    0.00093
 13 Cu   -0.00090    0.00149    0.00194
 14 Cu    0.00065   -0.00040    0.00113
 15 Cu   -0.00230   -0.00170   -0.00417
 16 Cu   -0.00226    0.00380    0.04744
 17 Cu    0.00309    0.00639    0.03835
 18 Cu   -0.00033    0.00322    0.04632
 19 Cu    0.00569   -0.00175    0.04223
 20 Cu   -0.00380    0.00044   -0.01311
 21 Cu   -0.00816    0.02388   -0.00897
 22 Cu   -0.00865    0.01891   -0.01199
 23 Cu   -0.00074   -0.00046    0.00001
 24 Cu   -0.00084   -0.00027   -0.00071
 25 Cu   -0.00066   -0.00034   -0.00031
 26 Cu   -0.00051   -0.00019   -0.00098
 27 Cu   -0.00080   -0.00059   -0.00071
 28 Cu   -0.00138   -0.00003   -0.00119
 29 Cu   -0.00112   -0.00061   -0.00022
 30 Cu    0.00779    0.00141    0.04543
 31 Cu   -0.00387   -0.00684    0.03214
 32 Cu   -0.01398    0.03473    0.05637
 33 Cu   -0.00524    0.01482   -0.02954
 34 Cu   -0.00101    0.00027   -0.00099
 35 Cu   -0.00063    0.00022   -0.00035
 36 Cu   -0.00071   -0.00013   -0.00168
 37 Cu   -0.00094    0.00031   -0.00139
 38 Cu    0.00438    0.00864    0.04160
 39 Cu   -0.00726   -0.00010    0.04320
 40 Cu   -0.00692    0.01423   -0.02639
 41 Cu    0.00481   -0.01722    0.00226
 42 Cu    0.01426    0.01999   -0.02524
 43 Cu   -0.00030   -0.00031   -0.00025
 44 Cu   -0.00026   -0.00033   -0.00055
 45 Cu   -0.00072   -0.00013   -0.00140
 46 Cu   -0.00060   -0.00087   -0.00048
 47 Cu   -0.00071   -0.00079   -0.00129
 48 H     0.00465   -0.00697    0.00003
 49 H     0.00794   -0.00071    0.00790
 50 H     0.00231   -0.01194    0.00425
 51 H     0.01686    0.00059    0.00051
 52 H     0.02153    0.00453    0.00394
 53 H     0.00294   -0.00418    0.00130
 54 H     0.01007   -0.00417    0.00276
 55 H     0.00181   -0.01775   -0.00008
 56 H     0.01278   -0.00805    0.00281
 57 H     0.00021   -0.00280   -0.00030
 58 H    -0.00284   -0.00886    0.00061
 59 H    -0.00924   -0.00279    0.00167
 60 H    -0.00518   -0.00680    0.02188
 61 H     0.00040   -0.00480    0.00177
 62 H     0.00117   -0.00196    0.00838
 63 H     0.01382    0.01325    0.01421
 64 H    -0.01021    0.01078   -0.00677
 65 O    -0.00418    0.00344   -0.01431
 66 O     0.01958   -0.00011    0.00282
 67 O    -0.00082   -0.00642   -0.00744
 68 O     0.01510   -0.00589    0.00476
 69 O     0.01021   -0.01905    0.00043
 70 O     0.01753   -0.00365   -0.03362
 71 O     0.01592   -0.00589   -0.01008
 72 O     0.00154   -0.06262   -0.01348

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171055    1.505326   14.204485    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448528    3.721527   14.196030    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734507    1.503517   14.209751    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018014    3.719319   14.201979    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308728    4.480492   16.298464    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985324    2.290169   16.413413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732231    4.451866   16.354137    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445123    2.259634   16.338588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731927    5.933381   14.215382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017810    8.175179   14.193340    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300177    5.945654   14.201909    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583563    8.178880   14.193092    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587813    6.711848   16.291081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291553    8.945458   16.299252    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016310    6.710147   16.285304    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283152    1.506589   14.219762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582777    3.719867   14.192323    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148789    4.481308   16.271348    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581313    2.250542   16.288217    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163720    5.949654   14.191384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446919    8.175407   14.187651    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728445    8.926539   16.277799    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441596    6.702258   16.284617    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159653    8.933213   16.278098    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286803    1.245700   20.079609    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186000    2.116486   19.050000    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849213    2.119863   20.836974    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957669    4.082768   19.563612    ( 0.0000,  0.0000,  0.0000)
  52 H      3.995597    3.534123   17.830590    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768034    3.560083   20.060893    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974104    4.736045   19.050357    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508282    1.285888   20.750376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299015    3.230496   19.970745    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424170    5.828887   20.837932    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684282    6.524484   20.950633    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814293    8.679446   20.057328    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003329    8.760225   19.024431    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605477    7.852888   20.428027    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970024    8.479262   18.988961    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652340    5.559735   20.248728    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521550    7.116348   20.531597    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489801    2.131515   19.993676    ( 0.0000,  0.0000,  0.0000)
  66 O      3.941837    3.985057   19.327879    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093782    8.676532   19.952505    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868114    2.183238   21.019776    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027949    6.688178   21.060988    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830338    8.696249   19.997154    ( 0.0000,  0.0000,  0.0000)
  71 O      1.277970    4.432728   19.944569    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000371    6.289711   20.826027    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:52  -6.58   +inf  -266.006053    2             
iter:   2  13:44:55  -6.92  -4.44  -266.005985    2             
iter:   3  13:45:58  -7.77  -4.48  -266.005970    2             

Converged after 3 iterations.

Dipole moment: (36.096018, 25.069267, -0.680236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.683931
Potential:     +463.245889
External:        +0.000000
XC:            -122.232230
Entropy (-ST):   -0.549892
Local:          +10.939248
--------------------------
Free energy:   -266.280915
Extrapolated:  -266.005970

Fermi level: -2.87748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15141    0.23483
  0   295     -3.06227    0.21597
  0   296     -3.03174    0.20596
  0   297     -2.90741    0.14356

  1   294     -3.23669    0.24330
  1   295     -3.15213    0.23493
  1   296     -3.11049    0.22783
  1   297     -2.98875    0.18815



Forces in eV/Ang:
  0 Cu   -0.00209    0.00592    0.04313
  1 Cu    0.00378   -0.00390    0.04839
  2 Cu   -0.00342   -0.00316    0.04345
  3 Cu    0.00179   -0.00325    0.05034
  4 Cu    0.00128   -0.00002    0.00237
  5 Cu    0.00444    0.02657   -0.01821
  6 Cu   -0.00197   -0.00416   -0.01293
  7 Cu    0.00329    0.02374    0.00144
  8 Cu   -0.00108   -0.00035   -0.00043
  9 Cu   -0.00073   -0.00019   -0.00050
 10 Cu   -0.00032   -0.00026   -0.00069
 11 Cu   -0.00014   -0.00026   -0.00141
 12 Cu   -0.00064   -0.00036    0.00189
 13 Cu    0.00062    0.00020    0.00279
 14 Cu    0.00093   -0.00030    0.00087
 15 Cu   -0.00352   -0.00309   -0.00346
 16 Cu   -0.00299    0.00388    0.04780
 17 Cu    0.00330    0.00665    0.03872
 18 Cu   -0.00052    0.00326    0.04650
 19 Cu    0.00471   -0.00151    0.04239
 20 Cu   -0.00432    0.00061   -0.01300
 21 Cu   -0.00875    0.02400   -0.00949
 22 Cu   -0.00856    0.01901   -0.01186
 23 Cu   -0.00059   -0.00001   -0.00073
 24 Cu   -0.00014    0.00000   -0.00049
 25 Cu   -0.00019    0.00008    0.00004
 26 Cu   -0.00059    0.00011    0.00016
 27 Cu   -0.00099    0.00072    0.00070
 28 Cu   -0.00016   -0.00007    0.00052
 29 Cu    0.00031    0.00073    0.00079
 30 Cu    0.00704    0.00137    0.04576
 31 Cu   -0.00369   -0.00706    0.03245
 32 Cu   -0.01392    0.03468    0.05666
 33 Cu   -0.00475    0.01465   -0.02968
 34 Cu   -0.00042   -0.00018   -0.00031
 35 Cu   -0.00071   -0.00010    0.00005
 36 Cu   -0.00231    0.00000   -0.00094
 37 Cu   -0.00108   -0.00091    0.00010
 38 Cu    0.00529    0.00876    0.04190
 39 Cu   -0.00650    0.00013    0.04331
 40 Cu   -0.00630    0.01436   -0.02653
 41 Cu    0.00470   -0.01712    0.00159
 42 Cu    0.01473    0.02018   -0.02592
 43 Cu   -0.00084    0.00011   -0.00005
 44 Cu   -0.00082    0.00002   -0.00048
 45 Cu   -0.00048   -0.00052    0.00044
 46 Cu   -0.00174    0.00050    0.00047
 47 Cu   -0.00208   -0.00080    0.00050
 48 H     0.00341   -0.00506   -0.00077
 49 H     0.00660   -0.00072    0.00335
 50 H     0.00489   -0.01259    0.00389
 51 H     0.01691    0.00077    0.00085
 52 H     0.02196    0.00461    0.00408
 53 H     0.00392   -0.00354    0.00067
 54 H     0.01007   -0.00386    0.00116
 55 H     0.00366   -0.01582    0.00045
 56 H     0.01329   -0.00765    0.00305
 57 H     0.00173   -0.00621   -0.00108
 58 H    -0.00101   -0.01010    0.00062
 59 H    -0.00495   -0.00303    0.00029
 60 H    -0.00279   -0.00637    0.01033
 61 H     0.00068   -0.00514    0.00127
 62 H     0.00073   -0.00286    0.00509
 63 H     0.00936    0.00147    0.00575
 64 H    -0.00518    0.00068   -0.00443
 65 O    -0.00340    0.00365   -0.01423
 66 O     0.01879    0.00177    0.00559
 67 O    -0.00009   -0.00676   -0.00765
 68 O     0.01568   -0.00756    0.00634
 69 O     0.00891   -0.01940    0.00083
 70 O     0.01785   -0.00580   -0.03085
 71 O     0.01808   -0.00634   -0.01064
 72 O     0.00207   -0.05886   -0.01250

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171043    1.505325   14.204471    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448521    3.721526   14.196035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734500    1.503519   14.209747    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018001    3.719316   14.201960    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308702    4.480484   16.298489    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985321    2.290186   16.413458    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732248    4.451863   16.354158    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445068    2.259588   16.338518    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731914    5.933375   14.215376    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017800    8.175177   14.193328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300168    5.945652   14.201904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583552    8.178879   14.193082    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587797    6.711849   16.291081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291536    8.945456   16.299246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016300    6.710148   16.285311    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283135    1.506592   14.219747    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582765    3.719869   14.192319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148761    4.481307   16.271320    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581296    2.250539   16.288202    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163711    5.949650   14.191383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446911    8.175403   14.187642    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728433    8.926533   16.277786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441576    6.702254   16.284620    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159631    8.933198   16.278092    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286864    1.245615   20.079600    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186113    2.116470   19.050049    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849298    2.119654   20.837045    ( 0.0000,  0.0000,  0.0000)
  51 H      2.957981    4.082787   19.563619    ( 0.0000,  0.0000,  0.0000)
  52 H      3.995985    3.534193   17.830648    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768084    3.560035   20.060918    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974270    4.735983   19.050382    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508330    1.285626   20.750392    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299247    3.230353   19.970790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424205    5.828782   20.837908    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684265    6.524333   20.950645    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814218    8.679400   20.057346    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003269    8.760118   19.024599    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605488    7.852806   20.428054    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970036    8.479216   18.989044    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652483    5.559768   20.248810    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521480    7.116353   20.531542    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489803    2.131512   19.993561    ( 0.0000,  0.0000,  0.0000)
  66 O      3.942177    3.985061   19.327975    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093779    8.676422   19.952470    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868300    2.183043   21.019854    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027868    6.687912   21.061019    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830460    8.696149   19.996899    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278277    4.432566   19.944430    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000383    6.289164   20.825933    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:50:48  -5.76   +inf  -266.006228    2             
iter:   2  13:51:51  -6.53  -4.28  -266.006057    2             
iter:   3  13:52:54  -7.06  -4.39  -266.006027    2             
iter:   4  13:53:57  -7.15  -4.69  -266.006010    2             
iter:   5  13:55:01  -6.98  -4.78  -266.006011    2             
iter:   6  13:56:04  -7.73  -5.05  -266.006024    2             

Converged after 6 iterations.

Dipole moment: (36.092558, 25.070468, -0.679717) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.717972
Potential:     +463.281554
External:        +0.000000
XC:            -122.232854
Entropy (-ST):   -0.549897
Local:          +10.938197
--------------------------
Free energy:   -266.280972
Extrapolated:  -266.006024

Fermi level: -2.87709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15105    0.23483
  0   295     -3.06188    0.21597
  0   296     -3.03135    0.20596
  0   297     -2.90703    0.14357

  1   294     -3.23627    0.24330
  1   295     -3.15174    0.23493
  1   296     -3.11010    0.22784
  1   297     -2.98836    0.18816



Forces in eV/Ang:
  0 Cu   -0.00204    0.00603    0.04273
  1 Cu    0.00394   -0.00381    0.04783
  2 Cu   -0.00354   -0.00309    0.04292
  3 Cu    0.00171   -0.00318    0.04982
  4 Cu    0.00123   -0.00008    0.00268
  5 Cu    0.00436    0.02662   -0.01783
  6 Cu   -0.00187   -0.00419   -0.01266
  7 Cu    0.00338    0.02378    0.00183
  8 Cu   -0.00120   -0.00046   -0.00028
  9 Cu   -0.00046   -0.00013    0.00052
 10 Cu   -0.00016   -0.00011    0.00012
 11 Cu   -0.00030   -0.00031   -0.00038
 12 Cu   -0.00066   -0.00022    0.00117
 13 Cu   -0.00027    0.00027    0.00248
 14 Cu    0.00015   -0.00066    0.00156
 15 Cu   -0.00303   -0.00241   -0.00303
 16 Cu   -0.00287    0.00381    0.04718
 17 Cu    0.00325    0.00657    0.03813
 18 Cu   -0.00045    0.00319    0.04594
 19 Cu    0.00488   -0.00159    0.04189
 20 Cu   -0.00418    0.00063   -0.01270
 21 Cu   -0.00859    0.02397   -0.00910
 22 Cu   -0.00860    0.01899   -0.01162
 23 Cu   -0.00059   -0.00009    0.00013
 24 Cu   -0.00021   -0.00002    0.00010
 25 Cu   -0.00029    0.00002    0.00063
 26 Cu   -0.00066    0.00010    0.00049
 27 Cu   -0.00099    0.00045    0.00035
 28 Cu   -0.00038   -0.00006   -0.00030
 29 Cu   -0.00003    0.00053    0.00021
 30 Cu    0.00717    0.00145    0.04526
 31 Cu   -0.00376   -0.00697    0.03187
 32 Cu   -0.01396    0.03468    0.05690
 33 Cu   -0.00483    0.01464   -0.02937
 34 Cu   -0.00056   -0.00016    0.00022
 35 Cu   -0.00090   -0.00006    0.00052
 36 Cu   -0.00156   -0.00013   -0.00077
 37 Cu   -0.00101   -0.00076   -0.00063
 38 Cu    0.00515    0.00870    0.04127
 39 Cu   -0.00663    0.00006    0.04283
 40 Cu   -0.00649    0.01442   -0.02615
 41 Cu    0.00472   -0.01706    0.00196
 42 Cu    0.01461    0.02006   -0.02551
 43 Cu   -0.00084    0.00012    0.00048
 44 Cu   -0.00077   -0.00011    0.00004
 45 Cu   -0.00061   -0.00018   -0.00091
 46 Cu   -0.00153   -0.00002    0.00031
 47 Cu   -0.00190   -0.00086   -0.00005
 48 H     0.00151   -0.00138   -0.00088
 49 H     0.00374   -0.00094   -0.00474
 50 H     0.00816   -0.01248    0.00259
 51 H     0.01683   -0.00035    0.00029
 52 H     0.02143    0.00465    0.00442
 53 H     0.00531   -0.00194   -0.00000
 54 H     0.00857   -0.00301   -0.00190
 55 H     0.00538   -0.01041    0.00155
 56 H     0.01196   -0.00617    0.00179
 57 H     0.00420   -0.01140   -0.00252
 58 H     0.00165   -0.00978    0.00082
 59 H     0.00211   -0.00290    0.00033
 60 H     0.00060   -0.00460   -0.00984
 61 H     0.00061   -0.00542    0.00151
 62 H    -0.00018   -0.00399   -0.00085
 63 H     0.00011   -0.01621   -0.00913
 64 H     0.00473   -0.01504    0.00211
 65 O     0.00395   -0.00288    0.00090
 66 O     0.02072   -0.00515    0.00336
 67 O     0.00082   -0.00312    0.00294
 68 O     0.00399   -0.01300    0.00171
 69 O     0.00069   -0.00846    0.00107
 70 O    -0.00068   -0.00630    0.00487
 71 O     0.01267   -0.00842   -0.00264
 72 O     0.00052   -0.00094    0.00273

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171026    1.505322   14.204455    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448513    3.721523   14.196041    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734493    1.503521   14.209743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017988    3.719311   14.201939    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308674    4.480474   16.298519    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985316    2.290205   16.413515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732266    4.451858   16.354185    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445001    2.259531   16.338436    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731899    5.933369   14.215371    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017788    8.175175   14.193316    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300157    5.945650   14.201903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583538    8.178878   14.193074    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587776    6.711852   16.291083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291516    8.945454   16.299239    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016290    6.710151   16.285319    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283117    1.506593   14.219734    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582750    3.719871   14.192318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148727    4.481306   16.271290    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581274    2.250532   16.288185    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163697    5.949647   14.191383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446900    8.175399   14.187632    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728418    8.926527   16.277769    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441548    6.702251   16.284624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159600    8.933180   16.278085    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286930    1.245524   20.079588    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186242    2.116449   19.050077    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849417    2.119391   20.837127    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958364    4.082805   19.563629    ( 0.0000,  0.0000,  0.0000)
  52 H      3.996465    3.534278   17.830715    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768157    3.559979   20.060944    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974471    4.735908   19.050399    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508402    1.285319   20.750416    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299530    3.230187   19.970844    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424259    5.828629   20.837872    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684255    6.524140   20.950661    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814152    8.679342   20.057367    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003213    8.759991   19.024724    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605501    7.852702   20.428088    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970048    8.479153   18.989123    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652625    5.559731   20.248853    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521430    7.116291   20.531497    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489824    2.131497   19.993451    ( 0.0000,  0.0000,  0.0000)
  66 O      3.942607    3.985045   19.328088    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093780    8.676299   19.952449    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868503    2.182791   21.019941    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027784    6.687611   21.061055    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830579    8.696022   19.996665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.278637    4.432368   19.944281    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000397    6.288614   20.825851    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:57:44  -5.84   +inf  -266.006193    2             
iter:   2  13:58:48  -6.57  -4.27  -266.006131    2             
iter:   3  13:59:51  -7.21  -4.36  -266.006060    2             
iter:   4  14:00:54  -7.03  -4.69  -266.006048    2             
iter:   5  14:01:57  -7.04  -4.79  -266.006052    2             
iter:   6  14:03:01  -7.84  -5.07  -266.006060    2             

Converged after 6 iterations.

Dipole moment: (36.089392, 25.071862, -0.679118) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.732495
Potential:     +463.298566
External:        +0.000000
XC:            -122.234445
Entropy (-ST):   -0.549901
Local:          +10.937264
--------------------------
Free energy:   -266.281011
Extrapolated:  -266.006060

Fermi level: -2.87691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15090    0.23484
  0   295     -3.06170    0.21597
  0   296     -3.03117    0.20596
  0   297     -2.90686    0.14358

  1   294     -3.23609    0.24330
  1   295     -3.15157    0.23493
  1   296     -3.10992    0.22784
  1   297     -2.98815    0.18815



Forces in eV/Ang:
  0 Cu   -0.00201    0.00609    0.04185
  1 Cu    0.00408   -0.00377    0.04688
  2 Cu   -0.00371   -0.00306    0.04202
  3 Cu    0.00159   -0.00315    0.04887
  4 Cu    0.00125   -0.00010    0.00232
  5 Cu    0.00431    0.02662   -0.01818
  6 Cu   -0.00179   -0.00419   -0.01312
  7 Cu    0.00348    0.02379    0.00152
  8 Cu   -0.00118   -0.00054   -0.00044
  9 Cu   -0.00023   -0.00005    0.00077
 10 Cu   -0.00003   -0.00008    0.00027
 11 Cu   -0.00044   -0.00031   -0.00017
 12 Cu   -0.00090   -0.00019    0.00038
 13 Cu   -0.00109    0.00049    0.00198
 14 Cu   -0.00036   -0.00117    0.00154
 15 Cu   -0.00242   -0.00180   -0.00319
 16 Cu   -0.00274    0.00375    0.04624
 17 Cu    0.00320    0.00652    0.03721
 18 Cu   -0.00041    0.00313    0.04500
 19 Cu    0.00506   -0.00165    0.04100
 20 Cu   -0.00410    0.00063   -0.01305
 21 Cu   -0.00846    0.02400   -0.00942
 22 Cu   -0.00866    0.01901   -0.01205
 23 Cu   -0.00056   -0.00010    0.00032
 24 Cu   -0.00020   -0.00003    0.00008
 25 Cu   -0.00037    0.00009    0.00057
 26 Cu   -0.00073    0.00006    0.00029
 27 Cu   -0.00087    0.00033   -0.00054
 28 Cu   -0.00051   -0.00006   -0.00130
 29 Cu   -0.00027    0.00038   -0.00078
 30 Cu    0.00731    0.00149    0.04437
 31 Cu   -0.00380   -0.00693    0.03095
 32 Cu   -0.01403    0.03466    0.05645
 33 Cu   -0.00495    0.01466   -0.02983
 34 Cu   -0.00069   -0.00026    0.00013
 35 Cu   -0.00096   -0.00001    0.00032
 36 Cu   -0.00078   -0.00024   -0.00112
 37 Cu   -0.00081   -0.00073   -0.00142
 38 Cu    0.00497    0.00864    0.04033
 39 Cu   -0.00676    0.00001    0.04194
 40 Cu   -0.00664    0.01441   -0.02652
 41 Cu    0.00477   -0.01705    0.00172
 42 Cu    0.01452    0.02005   -0.02582
 43 Cu   -0.00076    0.00021    0.00037
 44 Cu   -0.00070   -0.00016   -0.00002
 45 Cu   -0.00065    0.00012   -0.00181
 46 Cu   -0.00137   -0.00043   -0.00045
 47 Cu   -0.00173   -0.00084   -0.00086
 48 H    -0.00017    0.00168   -0.00134
 49 H     0.00155   -0.00107   -0.01149
 50 H     0.01096   -0.01289    0.00187
 51 H     0.01787   -0.00085   -0.00003
 52 H     0.02147    0.00478    0.00455
 53 H     0.00670   -0.00085   -0.00070
 54 H     0.00798   -0.00248   -0.00445
 55 H     0.00753   -0.00627    0.00261
 56 H     0.01172   -0.00512    0.00127
 57 H     0.00615   -0.01577   -0.00360
 58 H     0.00441   -0.01053    0.00104
 59 H     0.00856   -0.00305   -0.00047
 60 H     0.00343   -0.00356   -0.02639
 61 H     0.00092   -0.00573    0.00136
 62 H    -0.00081   -0.00517   -0.00553
 63 H    -0.00707   -0.03182   -0.02150
 64 H     0.01279   -0.02915    0.00690
 65 O     0.00888   -0.00640    0.00932
 66 O     0.02053   -0.00675    0.00222
 67 O     0.00177   -0.00204    0.00902
 68 O    -0.00160   -0.01762    0.00107
 69 O    -0.00470   -0.00314    0.00169
 70 O    -0.01210   -0.00796    0.02507
 71 O     0.01141   -0.01023    0.00099
 72 O    -0.00007    0.03283    0.01164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.171003    1.505316   14.204438    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448504    3.721521   14.196051    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734485    1.503522   14.209741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017972    3.719305   14.201918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308641    4.480464   16.298551    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985306    2.290226   16.413583    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732283    4.451847   16.354222    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444922    2.259466   16.338339    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731880    5.933362   14.215367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017776    8.175173   14.193305    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300145    5.945648   14.201904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583521    8.178878   14.193068    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587752    6.711858   16.291083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291495    8.945453   16.299225    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016279    6.710156   16.285323    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283094    1.506594   14.219722    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582729    3.719873   14.192319    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148689    4.481304   16.271253    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581248    2.250522   16.288161    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163681    5.949645   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446885    8.175394   14.187623    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728400    8.926521   16.277743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441514    6.702245   16.284625    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159561    8.933158   16.278074    ( 0.0000,  0.0000,  0.0000)
  48 H      0.286996    1.245441   20.079569    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186379    2.116423   19.050048    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849591    2.119064   20.837220    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958837    4.082820   19.563641    ( 0.0000,  0.0000,  0.0000)
  52 H      3.997052    3.534382   17.830792    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768262    3.559919   20.060967    ( 0.0000,  0.0000,  0.0000)
  54 H      0.974712    4.735821   19.050394    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508512    1.284982   20.750454    ( 0.0000,  0.0000,  0.0000)
  56 H      4.299870    3.229998   19.970905    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424343    5.828398   20.837819    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684267    6.523895   20.950682    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814129    8.679269   20.057384    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003173    8.759847   19.024719    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605519    7.852568   20.428129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970056    8.479064   18.989174    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652732    5.559535   20.248790    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521444    7.116085   20.531486    ( 0.0000,  0.0000,  0.0000)
  65 O      7.489888    2.131451   19.993387    ( 0.0000,  0.0000,  0.0000)
  66 O      3.943138    3.984998   19.328215    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093789    8.676165   19.952472    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868698    2.182450   21.020036    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027723    6.687295   21.061099    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830638    8.695855   19.996555    ( 0.0000,  0.0000,  0.0000)
  71 O      1.279053    4.432120   19.944137    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000412    6.288226   20.825826    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:41  -5.83   +inf  -266.006367    2             
iter:   2  14:05:45  -6.28  -4.16  -266.006197    2             
iter:   3  14:06:48  -7.04  -4.19  -266.006119    2             
iter:   4  14:07:51  -6.75  -4.68  -266.006107    2             
iter:   5  14:08:54  -7.63  -4.89  -266.006111    2             

Converged after 5 iterations.

Dipole moment: (36.088304, 25.073480, -0.679115) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.747156
Potential:     +463.314197
External:        +0.000000
XC:            -122.233112
Entropy (-ST):   -0.549926
Local:          +10.934923
--------------------------
Free energy:   -266.281074
Extrapolated:  -266.006111

Fermi level: -2.87675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15080    0.23484
  0   295     -3.06155    0.21597
  0   296     -3.03102    0.20597
  0   297     -2.90673    0.14360

  1   294     -3.23595    0.24330
  1   295     -3.15141    0.23493
  1   296     -3.10977    0.22784
  1   297     -2.98801    0.18815



Forces in eV/Ang:
  0 Cu   -0.00200    0.00598    0.04265
  1 Cu    0.00433   -0.00371    0.04776
  2 Cu   -0.00396   -0.00318    0.04280
  3 Cu    0.00134   -0.00308    0.04977
  4 Cu    0.00122    0.00016    0.00270
  5 Cu    0.00418    0.02670   -0.01803
  6 Cu   -0.00170   -0.00398   -0.01315
  7 Cu    0.00355    0.02386    0.00146
  8 Cu   -0.00065   -0.00004   -0.00108
  9 Cu   -0.00018    0.00008    0.00009
 10 Cu   -0.00040    0.00028   -0.00037
 11 Cu   -0.00063    0.00004   -0.00031
 12 Cu   -0.00170   -0.00048    0.00102
 13 Cu   -0.00066    0.00140    0.00181
 14 Cu    0.00056   -0.00047    0.00042
 15 Cu   -0.00209   -0.00153   -0.00428
 16 Cu   -0.00252    0.00387    0.04722
 17 Cu    0.00318    0.00647    0.03806
 18 Cu   -0.00040    0.00327    0.04601
 19 Cu    0.00533   -0.00168    0.04184
 20 Cu   -0.00403    0.00041   -0.01332
 21 Cu   -0.00842    0.02395   -0.00924
 22 Cu   -0.00863    0.01894   -0.01207
 23 Cu   -0.00058   -0.00040   -0.00010
 24 Cu   -0.00062   -0.00037   -0.00068
 25 Cu   -0.00053   -0.00043   -0.00014
 26 Cu   -0.00042   -0.00017   -0.00081
 27 Cu   -0.00091   -0.00064   -0.00067
 28 Cu   -0.00108    0.00008   -0.00098
 29 Cu   -0.00091   -0.00056   -0.00018
 30 Cu    0.00757    0.00136    0.04514
 31 Cu   -0.00380   -0.00691    0.03185
 32 Cu   -0.01400    0.03471    0.05618
 33 Cu   -0.00504    0.01487   -0.02964
 34 Cu   -0.00066    0.00020   -0.00073
 35 Cu   -0.00065    0.00011   -0.00032
 36 Cu   -0.00091   -0.00020   -0.00167
 37 Cu   -0.00106    0.00019   -0.00128
 38 Cu    0.00475    0.00875    0.04127
 39 Cu   -0.00699   -0.00002    0.04283
 40 Cu   -0.00672    0.01417   -0.02662
 41 Cu    0.00474   -0.01727    0.00182
 42 Cu    0.01441    0.02001   -0.02548
 43 Cu   -0.00037   -0.00019   -0.00047
 44 Cu   -0.00044   -0.00022   -0.00064
 45 Cu   -0.00064   -0.00026   -0.00128
 46 Cu   -0.00046   -0.00072   -0.00051
 47 Cu   -0.00091   -0.00069   -0.00127
 48 H    -0.00085    0.00294   -0.00176
 49 H     0.00135   -0.00111   -0.01378
 50 H     0.01219   -0.01449    0.00220
 51 H     0.01994   -0.00068    0.00003
 52 H     0.02254    0.00509    0.00408
 53 H     0.00803   -0.00122   -0.00127
 54 H     0.00907   -0.00284   -0.00572
 55 H     0.00950   -0.00582    0.00342
 56 H     0.01307   -0.00523    0.00187
 57 H     0.00648   -0.01755   -0.00377
 58 H     0.00606   -0.01221    0.00132
 59 H     0.01170   -0.00376   -0.00114
 60 H     0.00418   -0.00415   -0.03138
 61 H     0.00165   -0.00587    0.00091
 62 H    -0.00087   -0.00605   -0.00659
 63 H    -0.00879   -0.03784   -0.02587
 64 H     0.01559   -0.03497    0.00832
 65 O     0.01100   -0.00598    0.01026
 66 O     0.01821   -0.00067    0.00414
 67 O     0.00317   -0.00384    0.00980
 68 O     0.00065   -0.02264    0.00600
 69 O    -0.00748   -0.00481    0.00309
 70 O    -0.01489   -0.01169    0.02931
 71 O     0.01643   -0.01233   -0.00116
 72 O     0.00078    0.04190    0.01372

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170977    1.505310   14.204414    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448494    3.721519   14.196062    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734475    1.503525   14.209736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017953    3.719299   14.201895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308599    4.480452   16.298588    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985292    2.290254   16.413659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732302    4.451833   16.354259    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444831    2.259393   16.338218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731859    5.933353   14.215363    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017760    8.175168   14.193290    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300130    5.945644   14.201904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583501    8.178877   14.193057    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587723    6.711859   16.291078    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291467    8.945451   16.299206    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016263    6.710158   16.285326    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283068    1.506595   14.219705    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582705    3.719875   14.192317    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148646    4.481301   16.271207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581216    2.250512   16.288129    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163662    5.949641   14.191386    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446868    8.175388   14.187610    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728379    8.926514   16.277710    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441478    6.702235   16.284624    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159517    8.933132   16.278056    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287057    1.245375   20.079541    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186523    2.116390   19.049942    ( 0.0000,  0.0000,  0.0000)
  50 H      5.849834    2.118656   20.837323    ( 0.0000,  0.0000,  0.0000)
  51 H      2.959421    4.082831   19.563651    ( 0.0000,  0.0000,  0.0000)
  52 H      3.997764    3.534519   17.830905    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768413    3.559852   20.060982    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975004    4.735718   19.050358    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508674    1.284612   20.750510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.300283    3.229777   19.970976    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424463    5.828068   20.837745    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684312    6.523582   20.950710    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814171    8.679175   20.057396    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003157    8.759680   19.024537    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605546    7.852403   20.428175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970059    8.478941   18.989188    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652790    5.559128   20.248581    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521545    7.115684   20.531522    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490014    2.131370   19.993380    ( 0.0000,  0.0000,  0.0000)
  66 O      3.943770    3.984945   19.328362    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093816    8.676011   19.952550    ( 0.0000,  0.0000,  0.0000)
  68 O      4.868896    2.181984   21.020162    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027705    6.686952   21.061160    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830614    8.695623   19.996611    ( 0.0000,  0.0000,  0.0000)
  71 O      1.279561    4.431803   19.943986    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000431    6.288075   20.825878    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:52  -6.34   +inf  -266.006365    2             
iter:   2  14:12:55  -6.64  -4.26  -266.006273    2             
iter:   3  14:13:58  -7.49  -4.35  -266.006244    2             

Converged after 3 iterations.

Dipole moment: (36.091079, 25.075651, -0.679718) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.705718
Potential:     +463.276881
External:        +0.000000
XC:            -122.231896
Entropy (-ST):   -0.549922
Local:          +10.929449
--------------------------
Free energy:   -266.281205
Extrapolated:  -266.006244

Fermi level: -2.87658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15047    0.23482
  0   295     -3.06137    0.21597
  0   296     -3.03090    0.20598
  0   297     -2.90653    0.14358

  1   294     -3.23577    0.24330
  1   295     -3.15120    0.23492
  1   296     -3.10957    0.22783
  1   297     -2.98794    0.18820



Forces in eV/Ang:
  0 Cu   -0.00184    0.00627    0.04492
  1 Cu    0.00495   -0.00369    0.04994
  2 Cu   -0.00457   -0.00292    0.04501
  3 Cu    0.00091   -0.00302    0.05192
  4 Cu    0.00134   -0.00004    0.00290
  5 Cu    0.00391    0.02668   -0.01754
  6 Cu   -0.00137   -0.00417   -0.01314
  7 Cu    0.00393    0.02386    0.00194
  8 Cu   -0.00079   -0.00067   -0.00060
  9 Cu   -0.00021   -0.00017    0.00009
 10 Cu   -0.00023   -0.00035    0.00015
 11 Cu   -0.00035   -0.00023   -0.00018
 12 Cu   -0.00154   -0.00020    0.00129
 13 Cu   -0.00090    0.00035    0.00198
 14 Cu    0.00006   -0.00077    0.00096
 15 Cu   -0.00190   -0.00215   -0.00290
 16 Cu   -0.00206    0.00357    0.04942
 17 Cu    0.00304    0.00643    0.04021
 18 Cu   -0.00026    0.00307    0.04815
 19 Cu    0.00589   -0.00170    0.04409
 20 Cu   -0.00378    0.00059   -0.01294
 21 Cu   -0.00801    0.02388   -0.00900
 22 Cu   -0.00876    0.01881   -0.01207
 23 Cu   -0.00041    0.00029    0.00025
 24 Cu   -0.00044   -0.00013    0.00016
 25 Cu   -0.00042    0.00014    0.00013
 26 Cu   -0.00047    0.00011    0.00005
 27 Cu   -0.00082    0.00051    0.00020
 28 Cu   -0.00064   -0.00023   -0.00043
 29 Cu   -0.00055    0.00051   -0.00008
 30 Cu    0.00800    0.00164    0.04729
 31 Cu   -0.00398   -0.00692    0.03398
 32 Cu   -0.01414    0.03476    0.05638
 33 Cu   -0.00552    0.01472   -0.02965
 34 Cu   -0.00051   -0.00043   -0.00024
 35 Cu   -0.00076   -0.00019   -0.00050
 36 Cu   -0.00062   -0.00008   -0.00058
 37 Cu   -0.00076   -0.00097   -0.00076
 38 Cu    0.00414    0.00849    0.04346
 39 Cu   -0.00742   -0.00003    0.04508
 40 Cu   -0.00712    0.01436   -0.02618
 41 Cu    0.00485   -0.01708    0.00250
 42 Cu    0.01410    0.01992   -0.02520
 43 Cu   -0.00047    0.00049   -0.00024
 44 Cu   -0.00045    0.00005    0.00018
 45 Cu   -0.00077   -0.00005   -0.00163
 46 Cu   -0.00069    0.00012    0.00005
 47 Cu   -0.00105   -0.00077   -0.00032
 48 H     0.00017    0.00202   -0.00094
 49 H     0.00313   -0.00160   -0.01134
 50 H     0.01055   -0.01676    0.00316
 51 H     0.02150   -0.00135   -0.00017
 52 H     0.02323    0.00516    0.00355
 53 H     0.00974   -0.00253   -0.00145
 54 H     0.01098   -0.00412   -0.00535
 55 H     0.00975   -0.00803    0.00415
 56 H     0.01369   -0.00617    0.00224
 57 H     0.00511   -0.01608   -0.00302
 58 H     0.00531   -0.01247    0.00185
 59 H     0.00954   -0.00461    0.00088
 60 H     0.00198   -0.00556   -0.02349
 61 H     0.00198   -0.00594    0.00137
 62 H    -0.00064   -0.00631   -0.00474
 63 H    -0.00545   -0.02956   -0.02059
 64 H     0.01277   -0.02808    0.00801
 65 O     0.01618   -0.00905    0.01542
 66 O     0.01488    0.00246    0.00370
 67 O     0.00338   -0.00555    0.01349
 68 O    -0.00184   -0.02951    0.00821
 69 O    -0.01279   -0.00322    0.00405
 70 O    -0.02557   -0.01437    0.04240
 71 O     0.01975   -0.01545   -0.00077
 72 O     0.00001    0.06930    0.01968

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170945    1.505300   14.204386    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448482    3.721516   14.196073    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734464    1.503525   14.209733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017931    3.719291   14.201870    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308546    4.480437   16.298635    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985272    2.290285   16.413749    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732322    4.451813   16.354302    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444727    2.259304   16.338076    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731834    5.933346   14.215360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017741    8.175163   14.193276    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300112    5.945641   14.201905    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583478    8.178876   14.193047    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587687    6.711863   16.291076    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291435    8.945448   16.299184    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016242    6.710163   16.285329    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283039    1.506594   14.219686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582676    3.719876   14.192313    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148599    4.481297   16.271158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581179    2.250496   16.288093    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163640    5.949641   14.191384    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446848    8.175382   14.187598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728353    8.926506   16.277666    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441437    6.702226   16.284623    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159466    8.933100   16.278036    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287119    1.245323   20.079506    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186689    2.116347   19.049758    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850148    2.118134   20.837447    ( 0.0000,  0.0000,  0.0000)
  51 H      2.960150    4.082830   19.563657    ( 0.0000,  0.0000,  0.0000)
  52 H      3.998635    3.534700   17.831060    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768631    3.559767   20.060987    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975371    4.735586   19.050284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.508903    1.284188   20.750593    ( 0.0000,  0.0000,  0.0000)
  56 H      4.300791    3.229510   19.971061    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424619    5.827628   20.837650    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684395    6.523183   20.950751    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814279    8.679049   20.057413    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003155    8.759474   19.024194    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605587    7.852197   20.428229    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970058    8.478776   18.989170    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652812    5.558520   20.248231    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521733    7.115091   20.531612    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490250    2.131228   19.993479    ( 0.0000,  0.0000,  0.0000)
  66 O      3.944504    3.984904   19.328531    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093866    8.675818   19.952720    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869081    2.181318   21.020340    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027774    6.686586   21.061249    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830414    8.695294   19.996956    ( 0.0000,  0.0000,  0.0000)
  71 O      1.280206    4.431380   19.943829    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000449    6.288398   20.826066    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:19:03  -5.77   +inf  -266.006716    3             
iter:   2  14:20:06  -5.88  -3.90  -266.006671    2             
iter:   3  14:21:10  -6.73  -3.99  -266.006370    2             
iter:   4  14:22:13  -7.14  -4.62  -266.006376    2             
iter:   5  14:23:16  -6.84  -4.78  -266.006401    2             
iter:   6  14:24:19  -8.01  -4.69  -266.006387    2             

Converged after 6 iterations.

Dipole moment: (36.101602, 25.078420, -0.680693) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.715669
Potential:     +463.275517
External:        +0.000000
XC:            -122.223010
Entropy (-ST):   -0.549914
Local:          +10.931733
--------------------------
Free energy:   -266.281344
Extrapolated:  -266.006387

Fermi level: -2.87757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15159    0.23484
  0   295     -3.06231    0.21596
  0   296     -3.03182    0.20596
  0   297     -2.90750    0.14357

  1   294     -3.23676    0.24330
  1   295     -3.15226    0.23493
  1   296     -3.11058    0.22783
  1   297     -2.98888    0.18818



Forces in eV/Ang:
  0 Cu   -0.00178    0.00632    0.04465
  1 Cu    0.00526   -0.00371    0.04959
  2 Cu   -0.00489   -0.00289    0.04464
  3 Cu    0.00068   -0.00303    0.05164
  4 Cu    0.00118   -0.00003    0.00199
  5 Cu    0.00379    0.02675   -0.01854
  6 Cu   -0.00116   -0.00414   -0.01438
  7 Cu    0.00403    0.02389    0.00080
  8 Cu   -0.00099   -0.00076   -0.00159
  9 Cu   -0.00001    0.00007   -0.00018
 10 Cu   -0.00002   -0.00027   -0.00005
 11 Cu   -0.00047   -0.00022   -0.00036
 12 Cu   -0.00115   -0.00001    0.00356
 13 Cu   -0.00156   -0.00046    0.00512
 14 Cu   -0.00069   -0.00104    0.00388
 15 Cu   -0.00143   -0.00194   -0.00016
 16 Cu   -0.00181    0.00347    0.04914
 17 Cu    0.00299    0.00645    0.03989
 18 Cu   -0.00022    0.00304    0.04796
 19 Cu    0.00617   -0.00168    0.04382
 20 Cu   -0.00367    0.00054   -0.01415
 21 Cu   -0.00787    0.02394   -0.00999
 22 Cu   -0.00876    0.01874   -0.01322
 23 Cu   -0.00049    0.00018    0.00006
 24 Cu   -0.00078   -0.00021   -0.00022
 25 Cu   -0.00064   -0.00011   -0.00030
 26 Cu   -0.00048    0.00000   -0.00058
 27 Cu   -0.00094    0.00019    0.00284
 28 Cu   -0.00154    0.00009    0.00296
 29 Cu   -0.00120    0.00081    0.00311
 30 Cu    0.00827    0.00168    0.04699
 31 Cu   -0.00406   -0.00698    0.03368
 32 Cu   -0.01417    0.03479    0.05501
 33 Cu   -0.00562    0.01484   -0.03071
 34 Cu   -0.00082   -0.00022   -0.00052
 35 Cu   -0.00108   -0.00004   -0.00105
 36 Cu   -0.00032   -0.00026    0.00222
 37 Cu   -0.00129   -0.00079    0.00258
 38 Cu    0.00386    0.00841    0.04315
 39 Cu   -0.00765    0.00000    0.04477
 40 Cu   -0.00724    0.01433   -0.02727
 41 Cu    0.00482   -0.01711    0.00155
 42 Cu    0.01391    0.01985   -0.02604
 43 Cu   -0.00042    0.00038   -0.00079
 44 Cu   -0.00032   -0.00019   -0.00022
 45 Cu   -0.00050   -0.00006    0.00396
 46 Cu   -0.00026    0.00004    0.00298
 47 Cu   -0.00077   -0.00104    0.00317
 48 H     0.00284   -0.00298   -0.00029
 49 H     0.00573   -0.00117    0.00132
 50 H     0.00494   -0.01406    0.00248
 51 H     0.01853   -0.00211    0.00029
 52 H     0.02241    0.00507    0.00366
 53 H     0.00854   -0.00383   -0.00158
 54 H     0.01048   -0.00479   -0.00066
 55 H     0.00554   -0.01427    0.00024
 56 H     0.01246   -0.00487    0.00219
 57 H     0.00123   -0.00774   -0.00124
 58 H     0.00034   -0.01228    0.00060
 59 H    -0.00058   -0.00422    0.00080
 60 H    -0.00338   -0.00625    0.00881
 61 H     0.00179   -0.00526    0.00075
 62 H     0.00031   -0.00427    0.00353
 63 H     0.00937    0.00188    0.00546
 64 H    -0.00310   -0.00138   -0.00234
 65 O     0.00077   -0.00139   -0.00279
 66 O     0.02388   -0.00619    0.00281
 67 O    -0.00254   -0.00515   -0.00014
 68 O     0.00753   -0.00861   -0.00152
 69 O     0.00510   -0.01273   -0.00272
 70 O     0.00032   -0.00112   -0.01157
 71 O     0.00522   -0.00283   -0.00064
 72 O    -0.00028   -0.02511   -0.00562

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170904    1.505282   14.204343    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448470    3.721513   14.196083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734452    1.503523   14.209729    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017905    3.719282   14.201842    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308482    4.480423   16.298714    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985238    2.290312   16.413887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732335    4.451785   16.354383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444610    2.259197   16.337933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731805    5.933341   14.215358    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017715    8.175156   14.193260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300088    5.945636   14.201903    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583451    8.178876   14.193031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587643    6.711870   16.291099    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291388    8.945446   16.299189    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016211    6.710176   16.285360    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.283002    1.506590   14.219663    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582637    3.719877   14.192298    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148549    4.481290   16.271128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581130    2.250473   16.288080    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163614    5.949645   14.191375    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446824    8.175375   14.187584    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728321    8.926498   16.277659    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441393    6.702218   16.284650    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159408    8.933059   16.278045    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287208    1.245243   20.079468    ( 0.0000,  0.0000,  0.0000)
  49 H      7.186908    2.116293   19.049586    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850508    2.117481   20.837596    ( 0.0000,  0.0000,  0.0000)
  51 H      2.961054    4.082812   19.563670    ( 0.0000,  0.0000,  0.0000)
  52 H      3.999714    3.534918   17.831226    ( 0.0000,  0.0000,  0.0000)
  53 H      0.768927    3.559647   20.060977    ( 0.0000,  0.0000,  0.0000)
  54 H      0.975835    4.735411   19.050204    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509183    1.283631   20.750680    ( 0.0000,  0.0000,  0.0000)
  56 H      4.301414    3.229202   19.971167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424786    5.827116   20.837544    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684480    6.522670   20.950798    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814381    8.678884   20.057438    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003122    8.759211   19.023932    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605644    7.851941   20.428291    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970059    8.478570   18.989184    ( 0.0000,  0.0000,  0.0000)
  63 H      4.652919    5.557926   20.247931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521894    7.114483   20.531681    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490494    2.131073   19.993553    ( 0.0000,  0.0000,  0.0000)
  66 O      3.945459    3.984812   19.328731    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093893    8.675578   19.952890    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869336    2.180570   21.020509    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027796    6.686103   21.061313    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830217    8.694952   19.997195    ( 0.0000,  0.0000,  0.0000)
  71 O      1.280899    4.430930   19.943666    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000465    6.288489   20.826201    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:27:02  -5.52   +inf  -266.006848    2             
iter:   2  14:28:05  -6.06  -3.94  -266.006717    2             
iter:   3  14:29:08  -6.57  -4.10  -266.006498    2             
iter:   4  14:30:12  -6.16  -4.32  -266.006479    2             
iter:   5  14:31:15  -7.59  -4.67  -266.006467    2             

Converged after 5 iterations.

Dipole moment: (36.109842, 25.080428, -0.681941) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.881380
Potential:     +463.420416
External:        +0.000000
XC:            -122.200663
Entropy (-ST):   -0.549932
Local:          +10.930126
--------------------------
Free energy:   -266.281433
Extrapolated:  -266.006467

Fermi level: -2.87855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15271    0.23486
  0   295     -3.06331    0.21596
  0   296     -3.03278    0.20595
  0   297     -2.90849    0.14358

  1   294     -3.23776    0.24330
  1   295     -3.15327    0.23494
  1   296     -3.11159    0.22784
  1   297     -2.98988    0.18819



Forces in eV/Ang:
  0 Cu   -0.00198    0.00604    0.04362
  1 Cu    0.00447   -0.00381    0.04868
  2 Cu   -0.00411   -0.00315    0.04371
  3 Cu    0.00131   -0.00316    0.05068
  4 Cu    0.00109    0.00008    0.00284
  5 Cu    0.00421    0.02665   -0.01791
  6 Cu   -0.00170   -0.00406   -0.01315
  7 Cu    0.00347    0.02381    0.00152
  8 Cu   -0.00064   -0.00025   -0.00010
  9 Cu    0.00007    0.00008    0.00110
 10 Cu   -0.00032    0.00019    0.00087
 11 Cu   -0.00072   -0.00001    0.00139
 12 Cu   -0.00165   -0.00038    0.00366
 13 Cu   -0.00076    0.00064    0.00420
 14 Cu   -0.00016   -0.00038    0.00301
 15 Cu   -0.00180   -0.00139   -0.00106
 16 Cu   -0.00242    0.00380    0.04822
 17 Cu    0.00316    0.00658    0.03888
 18 Cu   -0.00039    0.00329    0.04701
 19 Cu    0.00540   -0.00159    0.04283
 20 Cu   -0.00404    0.00044   -0.01339
 21 Cu   -0.00845    0.02398   -0.00905
 22 Cu   -0.00867    0.01891   -0.01210
 23 Cu   -0.00046   -0.00026    0.00107
 24 Cu   -0.00081   -0.00046    0.00067
 25 Cu   -0.00058   -0.00046    0.00093
 26 Cu   -0.00033   -0.00011    0.00052
 27 Cu   -0.00089   -0.00065    0.00254
 28 Cu   -0.00122    0.00016    0.00231
 29 Cu   -0.00115   -0.00038    0.00271
 30 Cu    0.00767    0.00144    0.04601
 31 Cu   -0.00389   -0.00703    0.03279
 32 Cu   -0.01408    0.03464    0.05594
 33 Cu   -0.00505    0.01494   -0.02955
 34 Cu   -0.00057    0.00004    0.00057
 35 Cu   -0.00062   -0.00001    0.00061
 36 Cu   -0.00031   -0.00032    0.00186
 37 Cu   -0.00105    0.00006    0.00219
 38 Cu    0.00463    0.00872    0.04223
 39 Cu   -0.00705    0.00010    0.04377
 40 Cu   -0.00679    0.01424   -0.02658
 41 Cu    0.00468   -0.01725    0.00192
 42 Cu    0.01435    0.01994   -0.02515
 43 Cu   -0.00021   -0.00004    0.00043
 44 Cu   -0.00022   -0.00020    0.00072
 45 Cu   -0.00061    0.00001    0.00201
 46 Cu   -0.00000   -0.00078    0.00250
 47 Cu   -0.00060   -0.00058    0.00219
 48 H     0.00569   -0.00702    0.00111
 49 H     0.00994   -0.00144    0.01048
 50 H     0.00142   -0.01732    0.00463
 51 H     0.02055   -0.00244    0.00014
 52 H     0.02371    0.00551    0.00315
 53 H     0.01013   -0.00741   -0.00159
 54 H     0.01408   -0.00715    0.00140
 55 H     0.00469   -0.02155    0.00039
 56 H     0.01388   -0.00629    0.00305
 57 H    -0.00196   -0.00311    0.00087
 58 H    -0.00294   -0.01297    0.00121
 59 H    -0.01032   -0.00564    0.00361
 60 H    -0.00778   -0.00917    0.03033
 61 H     0.00213   -0.00523    0.00127
 62 H     0.00115   -0.00407    0.01004
 63 H     0.01922    0.02244    0.02121
 64 H    -0.01387    0.01845   -0.00745
 65 O     0.00211    0.00082   -0.00810
 66 O     0.01869    0.00141    0.00038
 67 O    -0.00219   -0.00983   -0.00247
 68 O     0.01479   -0.01499    0.00737
 69 O     0.00464   -0.01941   -0.00034
 70 O     0.00416   -0.00606   -0.01997
 71 O     0.01509   -0.00660   -0.00755
 72 O     0.00136   -0.03719   -0.00935

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170857    1.505262   14.204300    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448459    3.721511   14.196104    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734437    1.503523   14.209733    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017872    3.719272   14.201828    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308402    4.480405   16.298831    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985196    2.290345   16.414068    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732347    4.451752   16.354494    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444474    2.259077   16.337779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731772    5.933333   14.215367    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017681    8.175144   14.193251    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300059    5.945628   14.201911    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583420    8.178874   14.193021    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587590    6.711870   16.291148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291329    8.945445   16.299217    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016168    6.710185   16.285419    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282959    1.506587   14.219646    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582592    3.719877   14.192290    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148495    4.481281   16.271117    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581071    2.250451   16.288089    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163585    5.949648   14.191370    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446799    8.175365   14.187577    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728284    8.926490   16.277671    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441349    6.702202   16.284702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159343    8.933012   16.278077    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287354    1.245091   20.079441    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187227    2.116224   19.049520    ( 0.0000,  0.0000,  0.0000)
  50 H      5.850884    2.116651   20.837792    ( 0.0000,  0.0000,  0.0000)
  51 H      2.962167    4.082769   19.563683    ( 0.0000,  0.0000,  0.0000)
  52 H      4.001036    3.535193   17.831427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769326    3.559452   20.060952    ( 0.0000,  0.0000,  0.0000)
  54 H      0.976443    4.735162   19.050138    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509512    1.282854   20.750771    ( 0.0000,  0.0000,  0.0000)
  56 H      4.302179    3.228830   19.971305    ( 0.0000,  0.0000,  0.0000)
  57 H      0.424933    5.826571   20.837446    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684536    6.522025   20.950857    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814379    8.678662   20.057499    ( 0.0000,  0.0000,  0.0000)
  60 H      4.003009    8.758854   19.023976    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605723    7.851632   20.428367    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970072    8.478323   18.989300    ( 0.0000,  0.0000,  0.0000)
  63 H      4.653220    5.557558   20.247845    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521914    7.114060   20.531675    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490760    2.130926   19.993544    ( 0.0000,  0.0000,  0.0000)
  66 O      3.946607    3.984733   19.328934    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093898    8.675237   19.953035    ( 0.0000,  0.0000,  0.0000)
  68 O      4.869742    2.179667   21.020753    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027771    6.685422   21.061374    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830062    8.694549   19.997233    ( 0.0000,  0.0000,  0.0000)
  71 O      1.281746    4.430412   19.943427    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000495    6.288205   20.826243    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:36:19  -5.52   +inf  -266.007966    2             
iter:   2  14:37:22  -5.33  -3.65  -266.007729    2             
iter:   3  14:38:26  -6.16  -3.73  -266.006653    2             
iter:   4  14:39:29  -7.12  -4.62  -266.006630    2             
iter:   5  14:40:32  -7.32  -4.76  -266.006640    2             
iter:   6  14:41:35  -8.21  -4.80  -266.006635    2             

Converged after 6 iterations.

Dipole moment: (36.116638, 25.083138, -0.681670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.879545
Potential:     +463.415136
External:        +0.000000
XC:            -122.203272
Entropy (-ST):   -0.549934
Local:          +10.936013
--------------------------
Free energy:   -266.281601
Extrapolated:  -266.006635

Fermi level: -2.87830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15235    0.23484
  0   295     -3.06308    0.21597
  0   296     -3.03261    0.20598
  0   297     -2.90827    0.14359

  1   294     -3.23752    0.24330
  1   295     -3.15297    0.23493
  1   296     -3.11133    0.22784
  1   297     -2.98964    0.18819



Forces in eV/Ang:
  0 Cu   -0.00193    0.00603    0.04449
  1 Cu    0.00464   -0.00384    0.04955
  2 Cu   -0.00426   -0.00319    0.04443
  3 Cu    0.00118   -0.00317    0.05159
  4 Cu    0.00096    0.00019    0.00270
  5 Cu    0.00430    0.02663   -0.01817
  6 Cu   -0.00163   -0.00396   -0.01343
  7 Cu    0.00342    0.02374    0.00125
  8 Cu   -0.00072   -0.00016   -0.00116
  9 Cu    0.00025    0.00044    0.00062
 10 Cu   -0.00003    0.00037    0.00024
 11 Cu   -0.00077    0.00010    0.00075
 12 Cu   -0.00113   -0.00024   -0.00008
 13 Cu   -0.00242    0.00106    0.00149
 14 Cu   -0.00158   -0.00188    0.00121
 15 Cu   -0.00089    0.00011   -0.00269
 16 Cu   -0.00232    0.00380    0.04911
 17 Cu    0.00313    0.00663    0.03970
 18 Cu   -0.00036    0.00332    0.04798
 19 Cu    0.00555   -0.00156    0.04379
 20 Cu   -0.00411    0.00028   -0.01364
 21 Cu   -0.00846    0.02407   -0.00910
 22 Cu   -0.00868    0.01887   -0.01223
 23 Cu   -0.00050   -0.00042    0.00049
 24 Cu   -0.00091   -0.00056   -0.00014
 25 Cu   -0.00075   -0.00067    0.00035
 26 Cu   -0.00044   -0.00039   -0.00040
 27 Cu   -0.00072   -0.00111   -0.00107
 28 Cu   -0.00125    0.00031   -0.00152
 29 Cu   -0.00128   -0.00056   -0.00141
 30 Cu    0.00779    0.00141    0.04675
 31 Cu   -0.00394   -0.00708    0.03362
 32 Cu   -0.01419    0.03463    0.05547
 33 Cu   -0.00505    0.01519   -0.02973
 34 Cu   -0.00092    0.00025    0.00004
 35 Cu   -0.00090    0.00030   -0.00005
 36 Cu    0.00048   -0.00069   -0.00059
 37 Cu   -0.00082    0.00031   -0.00115
 38 Cu    0.00452    0.00874    0.04312
 39 Cu   -0.00716    0.00012    0.04471
 40 Cu   -0.00679    0.01409   -0.02683
 41 Cu    0.00470   -0.01735    0.00188
 42 Cu    0.01431    0.01985   -0.02514
 43 Cu   -0.00012   -0.00021   -0.00030
 44 Cu   -0.00013   -0.00052   -0.00020
 45 Cu   -0.00068    0.00052   -0.00141
 46 Cu   -0.00022   -0.00161   -0.00125
 47 Cu   -0.00073   -0.00060   -0.00125
 48 H     0.00657   -0.00881    0.00094
 49 H     0.00970   -0.00091    0.01268
 50 H     0.00175   -0.01556    0.00343
 51 H     0.01942   -0.00324   -0.00041
 52 H     0.02316    0.00546    0.00274
 53 H     0.00999   -0.00807   -0.00239
 54 H     0.01341   -0.00710    0.00185
 55 H     0.00313   -0.02264   -0.00157
 56 H     0.01337   -0.00508    0.00210
 57 H    -0.00164   -0.00302    0.00074
 58 H    -0.00441   -0.01321    0.00044
 59 H    -0.01602   -0.00538    0.00269
 60 H    -0.00732   -0.00830    0.03178
 61 H     0.00133   -0.00590    0.00103
 62 H     0.00092   -0.00389    0.01046
 63 H     0.02098    0.02450    0.02431
 64 H    -0.01699    0.02213   -0.01031
 65 O    -0.00675    0.00568   -0.01729
 66 O     0.02349   -0.00672    0.00253
 67 O    -0.00463   -0.00685   -0.00807
 68 O     0.01670   -0.00212   -0.00017
 69 O     0.01419   -0.02108   -0.00441
 70 O     0.02368    0.00140   -0.04122
 71 O     0.00470    0.00234   -0.00574
 72 O     0.00262   -0.08125   -0.01857

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170801    1.505241   14.204243    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448451    3.721515   14.196132    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734422    1.503528   14.209741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017830    3.719263   14.201823    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308309    4.480384   16.298947    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985125    2.290392   16.414267    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732341    4.451698   16.354621    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444328    2.258957   16.337594    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731732    5.933319   14.215382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017636    8.175126   14.193240    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300020    5.945611   14.201923    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583384    8.178868   14.193005    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587529    6.711858   16.291185    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291256    8.945448   16.299228    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016111    6.710187   16.285461    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282906    1.506587   14.219629    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582536    3.719881   14.192281    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148446    4.481264   16.271099    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581002    2.250432   16.288085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163556    5.949648   14.191362    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446771    8.175349   14.187568    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728238    8.926488   16.277667    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441302    6.702167   16.284740    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159270    8.932958   16.278093    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287576    1.244839   20.079425    ( 0.0000,  0.0000,  0.0000)
  49 H      7.187659    2.116144   19.049599    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851282    2.115638   20.838030    ( 0.0000,  0.0000,  0.0000)
  51 H      2.963508    4.082690   19.563695    ( 0.0000,  0.0000,  0.0000)
  52 H      4.002629    3.535521   17.831637    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769841    3.559165   20.060899    ( 0.0000,  0.0000,  0.0000)
  54 H      0.977206    4.734832   19.050094    ( 0.0000,  0.0000,  0.0000)
  55 H      4.509879    1.281814   20.750846    ( 0.0000,  0.0000,  0.0000)
  56 H      4.303098    3.228403   19.971468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425062    5.825990   20.837357    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684541    6.521227   20.950921    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814194    8.678377   20.057592    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002812    8.758401   19.024384    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605817    7.851254   20.428454    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970095    8.478030   18.989537    ( 0.0000,  0.0000,  0.0000)
  63 H      4.653763    5.557468   20.248038    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521740    7.113889   20.531551    ( 0.0000,  0.0000,  0.0000)
  65 O      7.490950    2.130843   19.993338    ( 0.0000,  0.0000,  0.0000)
  66 O      3.948029    3.984582   19.329173    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093849    8.674816   19.953088    ( 0.0000,  0.0000,  0.0000)
  68 O      4.870342    2.178735   21.021000    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027583    6.684498   21.061384    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830177    8.694160   19.996798    ( 0.0000,  0.0000,  0.0000)
  71 O      1.282648    4.429920   19.943122    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000555    6.286988   20.826071    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:45:37  -5.59   +inf  -266.007130    3             
iter:   2  14:46:40  -6.85  -4.14  -266.007028    3             
iter:   3  14:47:44  -6.56  -4.32  -266.006970    3             
iter:   4  14:48:47  -6.88  -4.52  -266.006969    2             
iter:   5  14:49:50  -7.00  -4.48  -266.006918    2             
iter:   6  14:50:53  -7.38  -4.71  -266.006913    2             
iter:   7  14:51:56  -7.21  -4.80  -266.006928    2             
iter:   8  14:53:00  -8.15  -4.91  -266.006931    2             

Converged after 8 iterations.

Dipole moment: (36.113034, 25.083871, -0.680954) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.796260
Potential:     +463.347279
External:        +0.000000
XC:            -122.221621
Entropy (-ST):   -0.549932
Local:          +10.938637
--------------------------
Free energy:   -266.281897
Extrapolated:  -266.006931

Fermi level: -2.87824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15238    0.23486
  0   295     -3.06301    0.21597
  0   296     -3.03254    0.20597
  0   297     -2.90820    0.14359

  1   294     -3.23750    0.24330
  1   295     -3.15295    0.23494
  1   296     -3.11130    0.22785
  1   297     -2.98958    0.18819



Forces in eV/Ang:
  0 Cu   -0.00216    0.00605    0.04189
  1 Cu    0.00419   -0.00354    0.04692
  2 Cu   -0.00377   -0.00312    0.04217
  3 Cu    0.00149   -0.00299    0.04895
  4 Cu    0.00093    0.00001    0.00246
  5 Cu    0.00423    0.02667   -0.01807
  6 Cu   -0.00166   -0.00408   -0.01317
  7 Cu    0.00343    0.02384    0.00159
  8 Cu   -0.00145   -0.00060   -0.00029
  9 Cu   -0.00009    0.00033    0.00122
 10 Cu    0.00023    0.00004    0.00089
 11 Cu   -0.00021   -0.00002    0.00154
 12 Cu   -0.00072    0.00012   -0.00122
 13 Cu   -0.00214    0.00067    0.00062
 14 Cu   -0.00163   -0.00151    0.00040
 15 Cu   -0.00124   -0.00029   -0.00310
 16 Cu   -0.00259    0.00377    0.04646
 17 Cu    0.00326    0.00636    0.03735
 18 Cu   -0.00044    0.00315    0.04507
 19 Cu    0.00514   -0.00187    0.04109
 20 Cu   -0.00398    0.00032   -0.01293
 21 Cu   -0.00835    0.02405   -0.00907
 22 Cu   -0.00875    0.01895   -0.01193
 23 Cu   -0.00022   -0.00027    0.00145
 24 Cu   -0.00004   -0.00035    0.00105
 25 Cu   -0.00038   -0.00026    0.00163
 26 Cu   -0.00076   -0.00027    0.00082
 27 Cu   -0.00099   -0.00055   -0.00157
 28 Cu   -0.00081   -0.00001   -0.00228
 29 Cu   -0.00072   -0.00001   -0.00206
 30 Cu    0.00751    0.00151    0.04450
 31 Cu   -0.00380   -0.00674    0.03117
 32 Cu   -0.01422    0.03462    0.05615
 33 Cu   -0.00507    0.01508   -0.02961
 34 Cu   -0.00053   -0.00022    0.00122
 35 Cu   -0.00117    0.00014    0.00105
 36 Cu    0.00012   -0.00044   -0.00111
 37 Cu   -0.00097   -0.00040   -0.00223
 38 Cu    0.00486    0.00869    0.04037
 39 Cu   -0.00689   -0.00013    0.04201
 40 Cu   -0.00694    0.01424   -0.02645
 41 Cu    0.00463   -0.01728    0.00190
 42 Cu    0.01421    0.01981   -0.02537
 43 Cu   -0.00083    0.00012    0.00076
 44 Cu   -0.00073   -0.00030    0.00075
 45 Cu   -0.00049    0.00015   -0.00243
 46 Cu   -0.00057   -0.00119   -0.00150
 47 Cu   -0.00149   -0.00090   -0.00184
 48 H     0.00317   -0.00303    0.00019
 49 H     0.00471   -0.00101   -0.00099
 50 H     0.00846   -0.01492    0.00168
 51 H     0.01943   -0.00390   -0.00125
 52 H     0.02291    0.00543    0.00279
 53 H     0.01156   -0.00631   -0.00352
 54 H     0.01129   -0.00555   -0.00333
 55 H     0.00609   -0.01393    0.00032
 56 H     0.01348   -0.00474    0.00171
 57 H     0.00344   -0.01284   -0.00174
 58 H     0.00071   -0.01307    0.00071
 59 H    -0.00516   -0.00533    0.00126
 60 H    -0.00041   -0.00549   -0.00533
 61 H     0.00082   -0.00698    0.00120
 62 H    -0.00047   -0.00582    0.00144
 63 H     0.00376   -0.01185   -0.00445
 64 H     0.00097   -0.00901    0.00026
 65 O     0.00115   -0.00042   -0.00165
 66 O     0.02227   -0.00975    0.00459
 67 O    -0.00154   -0.00211    0.00158
 68 O     0.00599   -0.00944   -0.00315
 69 O     0.00416   -0.00967   -0.00286
 70 O     0.00856   -0.00195    0.00053
 71 O     0.00298    0.00067    0.00197
 72 O     0.00236   -0.01373    0.00096

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170723    1.505210   14.204181    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448441    3.721523   14.196179    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734411    1.503532   14.209762    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017784    3.719255   14.201841    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308205    4.480366   16.299044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.985021    2.290450   16.414480    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732310    4.451621   16.354757    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444163    2.258833   16.337363    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731689    5.933302   14.215421    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017590    8.175103   14.193245    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299975    5.945590   14.201960    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583336    8.178858   14.193002    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587452    6.711837   16.291197    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291170    8.945452   16.299203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016042    6.710191   16.285472    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282843    1.506584   14.219631    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582461    3.719888   14.192288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148399    4.481240   16.271064    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580918    2.250407   16.288045    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163513    5.949651   14.191366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446733    8.175329   14.187570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728185    8.926488   16.277625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441247    6.702114   16.284754    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159174    8.932890   16.278081    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287849    1.244538   20.079411    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188163    2.116048   19.049664    ( 0.0000,  0.0000,  0.0000)
  50 H      5.851812    2.114389   20.838298    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965157    4.082554   19.563694    ( 0.0000,  0.0000,  0.0000)
  52 H      4.004584    3.535919   17.831858    ( 0.0000,  0.0000,  0.0000)
  53 H      0.770535    3.558779   20.060793    ( 0.0000,  0.0000,  0.0000)
  54 H      0.978145    4.734415   19.049999    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510343    1.280554   20.750929    ( 0.0000,  0.0000,  0.0000)
  56 H      4.304227    3.227909   19.971660    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425245    5.825209   20.837241    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684557    6.520224   20.950997    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813928    8.678008   20.057704    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002608    8.757861   19.024713    ( 0.0000,  0.0000,  0.0000)
  61 H      0.605924    7.850765   20.428561    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970111    8.477646   18.989797    ( 0.0000,  0.0000,  0.0000)
  63 H      4.654364    5.557192   20.248166    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521580    7.113577   20.531431    ( 0.0000,  0.0000,  0.0000)
  65 O      7.491160    2.130754   19.993104    ( 0.0000,  0.0000,  0.0000)
  66 O      3.949802    3.984287   19.329491    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093777    8.674361   19.953165    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871038    2.177650   21.021207    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027331    6.683422   21.061350    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830424    8.693738   19.996370    ( 0.0000,  0.0000,  0.0000)
  71 O      1.283598    4.429438   19.942847    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000654    6.285553   20.825912    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:55:00  -5.47   +inf  -266.007434    2             
iter:   2  14:56:03  -6.29  -4.04  -266.007253    2             
iter:   3  14:57:06  -6.94  -4.11  -266.007181    2             
iter:   4  14:58:09  -6.03  -4.37  -266.007171    2             
iter:   5  14:59:13  -7.03  -4.43  -266.007117    2             
iter:   6  15:00:16  -7.29  -4.79  -266.007113    2             
iter:   7  15:01:19  -8.29  -4.97  -266.007118    2             

Converged after 7 iterations.

Dipole moment: (36.107403, 25.085784, -0.680921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.757132
Potential:     +463.320177
External:        +0.000000
XC:            -122.232116
Entropy (-ST):   -0.549941
Local:          +10.936923
--------------------------
Free energy:   -266.282088
Extrapolated:  -266.007118

Fermi level: -2.87771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15178    0.23485
  0   295     -3.06245    0.21596
  0   296     -3.03205    0.20599
  0   297     -2.90766    0.14358

  1   294     -3.23696    0.24330
  1   295     -3.15238    0.23493
  1   296     -3.11075    0.22784
  1   297     -2.98912    0.18823



Forces in eV/Ang:
  0 Cu   -0.00201    0.00608    0.04423
  1 Cu    0.00460   -0.00365    0.04929
  2 Cu   -0.00422   -0.00312    0.04429
  3 Cu    0.00122   -0.00302    0.05134
  4 Cu    0.00085    0.00018    0.00273
  5 Cu    0.00434    0.02667   -0.01803
  6 Cu   -0.00164   -0.00396   -0.01325
  7 Cu    0.00340    0.02379    0.00152
  8 Cu   -0.00113   -0.00033   -0.00084
  9 Cu   -0.00005    0.00041    0.00049
 10 Cu    0.00014    0.00017    0.00032
 11 Cu   -0.00034    0.00004    0.00084
 12 Cu   -0.00044    0.00018   -0.00153
 13 Cu   -0.00282    0.00056    0.00030
 14 Cu   -0.00244   -0.00177    0.00053
 15 Cu   -0.00122   -0.00003   -0.00216
 16 Cu   -0.00234    0.00371    0.04888
 17 Cu    0.00316    0.00649    0.03955
 18 Cu   -0.00037    0.00321    0.04767
 19 Cu    0.00550   -0.00175    0.04355
 20 Cu   -0.00411    0.00016   -0.01321
 21 Cu   -0.00840    0.02404   -0.00885
 22 Cu   -0.00878    0.01883   -0.01201
 23 Cu   -0.00033   -0.00034    0.00064
 24 Cu   -0.00048   -0.00047    0.00033
 25 Cu   -0.00050   -0.00053    0.00081
 26 Cu   -0.00060   -0.00042    0.00023
 27 Cu   -0.00065   -0.00069   -0.00126
 28 Cu   -0.00075   -0.00007   -0.00210
 29 Cu   -0.00098   -0.00001   -0.00217
 30 Cu    0.00782    0.00151    0.04661
 31 Cu   -0.00394   -0.00692    0.03342
 32 Cu   -0.01439    0.03466    0.05564
 33 Cu   -0.00510    0.01540   -0.02955
 34 Cu   -0.00071    0.00010    0.00067
 35 Cu   -0.00103    0.00026    0.00042
 36 Cu    0.00051   -0.00066   -0.00053
 37 Cu   -0.00038   -0.00028   -0.00233
 38 Cu    0.00455    0.00868    0.04278
 39 Cu   -0.00714   -0.00003    0.04445
 40 Cu   -0.00694    0.01406   -0.02660
 41 Cu    0.00467   -0.01744    0.00207
 42 Cu    0.01421    0.01966   -0.02500
 43 Cu   -0.00051   -0.00013    0.00007
 44 Cu   -0.00042   -0.00045    0.00022
 45 Cu   -0.00103    0.00036   -0.00240
 46 Cu   -0.00056   -0.00131   -0.00120
 47 Cu   -0.00099   -0.00077   -0.00132
 48 H    -0.00094    0.00415   -0.00078
 49 H    -0.00029   -0.00126   -0.01622
 50 H     0.01432   -0.01499    0.00025
 51 H     0.02249   -0.00483   -0.00227
 52 H     0.02318    0.00514    0.00286
 53 H     0.01359   -0.00413   -0.00463
 54 H     0.00993   -0.00434   -0.00864
 55 H     0.00993   -0.00397    0.00268
 56 H     0.01557   -0.00752    0.00325
 57 H     0.00831   -0.02241   -0.00440
 58 H     0.00787   -0.01329    0.00115
 59 H     0.01252   -0.00537   -0.00031
 60 H     0.00589   -0.00322   -0.04097
 61 H     0.00053   -0.00847    0.00157
 62 H    -0.00169   -0.00797   -0.00735
 63 H    -0.01341   -0.04905   -0.03412
 64 H     0.02076   -0.04328    0.01200
 65 O     0.01248   -0.00906    0.01680
 66 O     0.01768   -0.00932    0.00143
 67 O     0.00168    0.00134    0.01180
 68 O    -0.00563   -0.02021   -0.00580
 69 O    -0.00894    0.00133   -0.00153
 70 O    -0.01932   -0.00596    0.04396
 71 O     0.00238   -0.00292    0.00889
 72 O     0.00001    0.06621    0.02164

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170627    1.505174   14.204106    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448431    3.721539   14.196235    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734401    1.503540   14.209788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017732    3.719247   14.201873    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308094    4.480351   16.299115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984868    2.290519   16.414701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732239    4.451516   16.354908    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443978    2.258709   16.337096    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731641    5.933278   14.215471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017536    8.175072   14.193255    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299922    5.945561   14.202011    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583279    8.178841   14.193003    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587364    6.711806   16.291188    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291070    8.945455   16.299143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015957    6.710194   16.285446    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282768    1.506583   14.219646    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582369    3.719898   14.192302    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148360    4.481206   16.271018    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580827    2.250377   16.287966    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163462    5.949651   14.191370    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446687    8.175301   14.187576    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728115    8.926493   16.277542    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441182    6.702040   16.284747    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159062    8.932809   16.278047    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288109    1.244304   20.079384    ( 0.0000,  0.0000,  0.0000)
  49 H      7.188664    2.115929   19.049463    ( 0.0000,  0.0000,  0.0000)
  50 H      5.852583    2.112882   20.838575    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967191    4.082340   19.563663    ( 0.0000,  0.0000,  0.0000)
  52 H      4.006934    3.536378   17.832073    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771456    3.558323   20.060611    ( 0.0000,  0.0000,  0.0000)
  54 H      0.979251    4.733924   19.049762    ( 0.0000,  0.0000,  0.0000)
  55 H      4.510976    1.279218   20.751060    ( 0.0000,  0.0000,  0.0000)
  56 H      4.305617    3.227300   19.971911    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425566    5.824054   20.837051    ( 0.0000,  0.0000,  0.0000)
  58 H      6.684703    6.518997   20.951092    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813867    8.677549   20.057812    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002499    8.757266   19.024366    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606039    7.850133   20.428696    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970099    8.477126   18.989937    ( 0.0000,  0.0000,  0.0000)
  63 H      4.654745    5.556100   20.247732    ( 0.0000,  0.0000,  0.0000)
  64 H      4.521763    7.112546   20.531510    ( 0.0000,  0.0000,  0.0000)
  65 O      7.491578    2.130514   19.993147    ( 0.0000,  0.0000,  0.0000)
  66 O      3.951880    3.983848   19.329847    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093731    8.673924   19.953438    ( 0.0000,  0.0000,  0.0000)
  68 O      4.871648    2.176219   21.021329    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027225    6.682364   21.061290    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830352    8.693213   19.996665    ( 0.0000,  0.0000,  0.0000)
  71 O      1.284589    4.428906   19.942720    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000755    6.285204   20.826109    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:04:22  -5.55   +inf  -266.007674    2             
iter:   2  15:05:25  -6.18  -3.99  -266.007686    2             
iter:   3  15:06:28  -6.89  -4.08  -266.007528    2             
iter:   4  15:07:31  -6.36  -4.43  -266.007582    2             
iter:   5  15:08:34  -7.49  -4.47  -266.007555    2             

Converged after 5 iterations.

Dipole moment: (36.114309, 25.087400, -0.683506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.867729
Potential:     +463.417686
External:        +0.000000
XC:            -122.209582
Entropy (-ST):   -0.549920
Local:          +10.927031
--------------------------
Free energy:   -266.282515
Extrapolated:  -266.007555

Fermi level: -2.87896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15317    0.23487
  0   295     -3.06362    0.21593
  0   296     -3.03320    0.20595
  0   297     -2.90885    0.14354

  1   294     -3.23822    0.24330
  1   295     -3.15369    0.23494
  1   296     -3.11203    0.22785
  1   297     -2.99045    0.18826



Forces in eV/Ang:
  0 Cu   -0.00188    0.00613    0.04684
  1 Cu    0.00483   -0.00370    0.05189
  2 Cu   -0.00446   -0.00312    0.04654
  3 Cu    0.00111   -0.00300    0.05390
  4 Cu    0.00090    0.00044    0.00359
  5 Cu    0.00453    0.02674   -0.01763
  6 Cu   -0.00183   -0.00373   -0.01277
  7 Cu    0.00339    0.02383    0.00191
  8 Cu   -0.00050    0.00010   -0.00009
  9 Cu   -0.00008    0.00029    0.00075
 10 Cu   -0.00028    0.00035    0.00075
 11 Cu   -0.00085   -0.00002    0.00063
 12 Cu   -0.00031    0.00000    0.00502
 13 Cu   -0.00251   -0.00123    0.00665
 14 Cu   -0.00326   -0.00033    0.00513
 15 Cu   -0.00195   -0.00129    0.00377
 16 Cu   -0.00222    0.00368    0.05172
 17 Cu    0.00307    0.00654    0.04194
 18 Cu   -0.00033    0.00326    0.05063
 19 Cu    0.00572   -0.00170    0.04634
 20 Cu   -0.00423   -0.00007   -0.01306
 21 Cu   -0.00844    0.02392   -0.00805
 22 Cu   -0.00889    0.01868   -0.01172
 23 Cu   -0.00060   -0.00050    0.00018
 24 Cu   -0.00086   -0.00053    0.00013
 25 Cu   -0.00029   -0.00055   -0.00018
 26 Cu   -0.00035   -0.00045    0.00042
 27 Cu    0.00029   -0.00065    0.00534
 28 Cu   -0.00151   -0.00004    0.00578
 29 Cu   -0.00206    0.00062    0.00567
 30 Cu    0.00795    0.00154    0.04895
 31 Cu   -0.00406   -0.00697    0.03595
 32 Cu   -0.01466    0.03462    0.05548
 33 Cu   -0.00506    0.01586   -0.02910
 34 Cu   -0.00059    0.00010    0.00021
 35 Cu   -0.00015    0.00028    0.00011
 36 Cu    0.00119   -0.00075    0.00565
 37 Cu    0.00088   -0.00012    0.00538
 38 Cu    0.00439    0.00869    0.04552
 39 Cu   -0.00727    0.00000    0.04706
 40 Cu   -0.00700    0.01381   -0.02632
 41 Cu    0.00474   -0.01772    0.00246
 42 Cu    0.01426    0.01953   -0.02410
 43 Cu   -0.00011   -0.00054    0.00014
 44 Cu    0.00001   -0.00048    0.00081
 45 Cu   -0.00140    0.00050    0.00859
 46 Cu   -0.00001   -0.00072    0.00641
 47 Cu    0.00065   -0.00028    0.00689
 48 H     0.00058    0.00181   -0.00027
 49 H     0.00320   -0.00143   -0.00812
 50 H     0.00991   -0.01727    0.00171
 51 H     0.02592   -0.00514   -0.00173
 52 H     0.02504    0.00482    0.00307
 53 H     0.01533   -0.00598   -0.00483
 54 H     0.01372   -0.00669   -0.00624
 55 H     0.00980   -0.00900    0.00193
 56 H     0.02031   -0.01293    0.00711
 57 H     0.00473   -0.01697   -0.00288
 58 H     0.00758   -0.01504    0.00120
 59 H     0.01292   -0.00656    0.00048
 60 H     0.00067   -0.00644   -0.01474
 61 H     0.00128   -0.00864    0.00122
 62 H    -0.00071   -0.00804   -0.00073
 63 H    -0.00134   -0.02729   -0.01615
 64 H     0.01169   -0.02779    0.00676
 65 O     0.01117   -0.00527    0.00718
 66 O     0.01263    0.00056   -0.00591
 67 O     0.00222   -0.00493    0.00380
 68 O     0.00516   -0.02205    0.00095
 69 O    -0.00655   -0.00989   -0.00079
 70 O    -0.01710   -0.00824    0.01873
 71 O     0.01213   -0.00568    0.00061
 72 O     0.00082    0.03324    0.01108

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|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170521    1.505140   14.204030    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448419    3.721561   14.196307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734386    1.503555   14.209830    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017662    3.719239   14.201918    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307978    4.480338   16.299290    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984661    2.290565   16.415067    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732100    4.451404   16.355172    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443752    2.258558   16.336910    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731579    5.933242   14.215526    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017464    8.175030   14.193268    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299863    5.945520   14.202058    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583213    8.178814   14.193013    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587282    6.711762   16.291291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290939    8.945458   16.299203    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015829    6.710211   16.285539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282679    1.506585   14.219665    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582273    3.719915   14.192318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148344    4.481157   16.271089    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580756    2.250344   16.287998    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163409    5.949641   14.191377    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446641    8.175264   14.187598    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728015    8.926509   16.277637    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441116    6.701950   16.284874    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158962    8.932723   16.278156    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288383    1.244106   20.079351    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189232    2.115780   19.049091    ( 0.0000,  0.0000,  0.0000)
  50 H      5.853568    2.111000   20.838896    ( 0.0000,  0.0000,  0.0000)
  51 H      2.969786    4.082023   19.563607    ( 0.0000,  0.0000,  0.0000)
  52 H      4.009827    3.536911   17.832287    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772702    3.557740   20.060328    ( 0.0000,  0.0000,  0.0000)
  54 H      0.980650    4.733291   19.049394    ( 0.0000,  0.0000,  0.0000)
  55 H      4.511822    1.277682   20.751237    ( 0.0000,  0.0000,  0.0000)
  56 H      4.307437    3.226431   19.972315    ( 0.0000,  0.0000,  0.0000)
  57 H      0.425988    5.822538   20.836801    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685007    6.517448   20.951212    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814076    8.676949   20.057931    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002404    8.756532   19.023708    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606180    7.849313   20.428858    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970071    8.476433   18.990064    ( 0.0000,  0.0000,  0.0000)
  63 H      4.655098    5.554424   20.246960    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522192    7.110923   20.531731    ( 0.0000,  0.0000,  0.0000)
  65 O      7.492235    2.130161   19.993340    ( 0.0000,  0.0000,  0.0000)
  66 O      3.954240    3.983434   19.330097    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093731    8.673381   19.953793    ( 0.0000,  0.0000,  0.0000)
  68 O      4.872374    2.174309   21.021486    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.027256    6.681094   21.061211    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829922    8.692511   19.997354    ( 0.0000,  0.0000,  0.0000)
  71 O      1.285835    4.428254   19.942606    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000877    6.285547   20.826537    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:13:44  -4.72   +inf  -266.015714    2             
iter:   2  15:14:47  -4.57  -3.25  -266.013838    2             
iter:   3  15:15:50  -5.35  -3.35  -266.007960    2             
iter:   4  15:16:54  -5.70  -4.04  -266.007906    2             
iter:   5  15:17:57  -6.76  -4.34  -266.007972    2             
iter:   6  15:19:00  -6.30  -4.14  -266.007867    2             
iter:   7  15:20:03  -7.36  -4.75  -266.007839    2             
iter:   8  15:21:06  -7.60  -4.95  -266.007826    2             

Converged after 8 iterations.

Dipole moment: (36.132876, 25.086804, -0.682726) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.745944
Potential:     +463.287846
External:        +0.000000
XC:            -122.205328
Entropy (-ST):   -0.549984
Local:          +10.930592
--------------------------
Free energy:   -266.282818
Extrapolated:  -266.007826

Fermi level: -2.87960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15379    0.23486
  0   295     -3.06433    0.21595
  0   296     -3.03394    0.20599
  0   297     -2.90953    0.14357

  1   294     -3.23902    0.24331
  1   295     -3.15429    0.23493
  1   296     -3.11268    0.22785
  1   297     -2.99103    0.18823



Forces in eV/Ang:
  0 Cu   -0.00200    0.00604    0.04298
  1 Cu    0.00471   -0.00315    0.04803
  2 Cu   -0.00427   -0.00316    0.04315
  3 Cu    0.00121   -0.00254    0.05019
  4 Cu    0.00061    0.00058    0.00164
  5 Cu    0.00441    0.02687   -0.01900
  6 Cu   -0.00166   -0.00361   -0.01478
  7 Cu    0.00325    0.02399    0.00022
  8 Cu   -0.00051   -0.00015   -0.00147
  9 Cu   -0.00041    0.00018   -0.00117
 10 Cu   -0.00056    0.00016   -0.00074
 11 Cu   -0.00050    0.00015   -0.00024
 12 Cu   -0.00105   -0.00036   -0.00127
 13 Cu   -0.00196    0.00122    0.00032
 14 Cu   -0.00097   -0.00078   -0.00212
 15 Cu   -0.00164   -0.00073   -0.00382
 16 Cu   -0.00227    0.00368    0.04772
 17 Cu    0.00312    0.00597    0.03831
 18 Cu   -0.00030    0.00319    0.04661
 19 Cu    0.00558   -0.00226    0.04232
 20 Cu   -0.00418   -0.00040   -0.01445
 21 Cu   -0.00849    0.02388   -0.01007
 22 Cu   -0.00882    0.01862   -0.01340
 23 Cu   -0.00053   -0.00059   -0.00039
 24 Cu   -0.00074   -0.00047   -0.00070
 25 Cu   -0.00052   -0.00061   -0.00027
 26 Cu   -0.00016   -0.00050   -0.00064
 27 Cu   -0.00050   -0.00098   -0.00193
 28 Cu   -0.00113    0.00011   -0.00158
 29 Cu   -0.00141   -0.00030   -0.00146
 30 Cu    0.00790    0.00148    0.04550
 31 Cu   -0.00402   -0.00644    0.03211
 32 Cu   -0.01455    0.03485    0.05418
 33 Cu   -0.00509    0.01604   -0.03058
 34 Cu   -0.00059    0.00031   -0.00018
 35 Cu   -0.00048    0.00023   -0.00054
 36 Cu   -0.00035   -0.00061   -0.00172
 37 Cu   -0.00077   -0.00001   -0.00219
 38 Cu    0.00442    0.00872    0.04160
 39 Cu   -0.00716   -0.00047    0.04330
 40 Cu   -0.00694    0.01366   -0.02776
 41 Cu    0.00448   -0.01791    0.00104
 42 Cu    0.01412    0.01939   -0.02603
 43 Cu   -0.00020   -0.00039   -0.00085
 44 Cu   -0.00056   -0.00027   -0.00047
 45 Cu   -0.00098   -0.00038   -0.00002
 46 Cu   -0.00021   -0.00080   -0.00164
 47 Cu   -0.00065   -0.00073   -0.00187
 48 H     0.00579   -0.00803    0.00124
 49 H     0.00902   -0.00106    0.01510
 50 H     0.00072   -0.01267    0.00200
 51 H     0.01351   -0.00410    0.00007
 52 H     0.02423    0.00393   -0.00097
 53 H     0.01232   -0.00685   -0.00360
 54 H     0.01355   -0.00781    0.00169
 55 H     0.00073   -0.02068   -0.00364
 56 H     0.01801   -0.01116    0.00477
 57 H    -0.00277    0.00049    0.00100
 58 H    -0.00354   -0.01160   -0.00039
 59 H    -0.00880   -0.00558    0.00289
 60 H    -0.00909   -0.00852    0.04386
 61 H     0.00147   -0.00462    0.00001
 62 H     0.00051   -0.00463    0.01002
 63 H     0.02741    0.03744    0.03537
 64 H    -0.02002    0.02840   -0.01258
 65 O    -0.00719    0.00517   -0.01731
 66 O     0.03235   -0.00207    0.01341
 67 O    -0.00593   -0.00864   -0.00659
 68 O     0.02014    0.00212   -0.00519
 69 O     0.01848   -0.02687   -0.00663
 70 O     0.01895    0.00538   -0.05462
 71 O    -0.00023    0.00518   -0.00194
 72 O     0.00000   -0.10753   -0.02730

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170401    1.505102   14.203917    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448397    3.721587   14.196352    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734357    1.503574   14.209856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017580    3.719234   14.201959    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307834    4.480314   16.299439    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984408    2.290637   16.415438    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731936    4.451272   16.355381    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443485    2.258388   16.336629    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731505    5.933194   14.215571    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017374    8.174976   14.193265    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299791    5.945464   14.202099    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583143    8.178776   14.193007    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587187    6.711693   16.291349    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290780    8.945462   16.299227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015666    6.710221   16.285598    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282576    1.506593   14.219680    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582166    3.719937   14.192321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148321    4.481092   16.271121    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580664    2.250311   16.287981    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163350    5.949621   14.191365    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446581    8.175219   14.187610    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727891    8.926516   16.277735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441044    6.701840   16.284964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158847    8.932618   16.278222    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288794    1.243719   20.079347    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190021    2.115605   19.049071    ( 0.0000,  0.0000,  0.0000)
  50 H      5.854576    2.108811   20.839259    ( 0.0000,  0.0000,  0.0000)
  51 H      2.972712    4.081600   19.563537    ( 0.0000,  0.0000,  0.0000)
  52 H      4.013308    3.537581   17.832568    ( 0.0000,  0.0000,  0.0000)
  53 H      0.774249    3.556990   20.059956    ( 0.0000,  0.0000,  0.0000)
  54 H      0.982381    4.732468   19.049062    ( 0.0000,  0.0000,  0.0000)
  55 H      4.512686    1.275652   20.751324    ( 0.0000,  0.0000,  0.0000)
  56 H      4.309699    3.225273   19.972830    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426348    5.821021   20.836572    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685231    6.515614   20.951325    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814080    8.676214   20.058119    ( 0.0000,  0.0000,  0.0000)
  60 H      4.002094    8.755591   19.024078    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606358    7.848381   20.429020    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970056    8.475629   18.990426    ( 0.0000,  0.0000,  0.0000)
  63 H      4.656103    5.553624   20.247011    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522152    7.109961   20.531657    ( 0.0000,  0.0000,  0.0000)
  65 O      7.492725    2.129929   19.993127    ( 0.0000,  0.0000,  0.0000)
  66 O      3.957374    3.982948   19.330644    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093592    8.672631   19.953995    ( 0.0000,  0.0000,  0.0000)
  68 O      4.873574    2.172445   21.021504    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026852    6.679179   21.060977    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829935    8.691933   19.996762    ( 0.0000,  0.0000,  0.0000)
  71 O      1.287090    4.427717   19.942443    ( 0.0000,  0.0000,  0.0000)
  72 O      5.000996    6.283362   20.826328    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:25:17  -5.07   +inf  -266.010440    3             
iter:   2  15:26:20  -5.25  -3.56  -266.009720    3             
iter:   3  15:27:23  -6.10  -3.67  -266.008679    2             
iter:   4  15:28:26  -6.30  -4.19  -266.008541    3             
iter:   5  15:29:30  -6.82  -4.37  -266.008490    2             
iter:   6  15:30:33  -7.08  -4.27  -266.008471    2             
iter:   7  15:31:36  -6.90  -4.55  -266.008527    2             
iter:   8  15:32:39  -7.94  -4.81  -266.008526    2             

Converged after 8 iterations.

Dipole moment: (36.123179, 25.084414, -0.683970) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.961736
Potential:     +463.487970
External:        +0.000000
XC:            -122.196698
Entropy (-ST):   -0.549917
Local:          +10.936897
--------------------------
Free energy:   -266.283485
Extrapolated:  -266.008526

Fermi level: -2.88001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15419    0.23486
  0   295     -3.06470    0.21594
  0   296     -3.03433    0.20598
  0   297     -2.90988    0.14353

  1   294     -3.23939    0.24331
  1   295     -3.15472    0.23494
  1   296     -3.11312    0.22785
  1   297     -2.99153    0.18827



Forces in eV/Ang:
  0 Cu   -0.00225    0.00605    0.04418
  1 Cu    0.00441   -0.00304    0.04921
  2 Cu   -0.00397   -0.00318    0.04422
  3 Cu    0.00136   -0.00242    0.05132
  4 Cu    0.00046    0.00066    0.00388
  5 Cu    0.00454    0.02688   -0.01684
  6 Cu   -0.00192   -0.00355   -0.01213
  7 Cu    0.00307    0.02407    0.00274
  8 Cu   -0.00101   -0.00020    0.00021
  9 Cu   -0.00040    0.00008    0.00021
 10 Cu   -0.00019    0.00016    0.00080
 11 Cu   -0.00011    0.00004    0.00179
 12 Cu   -0.00077   -0.00027    0.00073
 13 Cu   -0.00038    0.00096    0.00199
 14 Cu   -0.00046    0.00014    0.00207
 15 Cu   -0.00262   -0.00104   -0.00088
 16 Cu   -0.00243    0.00372    0.04893
 17 Cu    0.00336    0.00597    0.03936
 18 Cu   -0.00053    0.00324    0.04770
 19 Cu    0.00522   -0.00239    0.04353
 20 Cu   -0.00417   -0.00050   -0.01213
 21 Cu   -0.00869    0.02370   -0.00754
 22 Cu   -0.00883    0.01852   -0.01121
 23 Cu   -0.00015   -0.00066    0.00105
 24 Cu   -0.00036   -0.00038    0.00138
 25 Cu   -0.00040   -0.00063    0.00167
 26 Cu   -0.00047   -0.00039    0.00153
 27 Cu   -0.00105   -0.00098    0.00070
 28 Cu   -0.00066    0.00004    0.00026
 29 Cu   -0.00059   -0.00064    0.00024
 30 Cu    0.00782    0.00158    0.04657
 31 Cu   -0.00387   -0.00634    0.03342
 32 Cu   -0.01466    0.03473    0.05626
 33 Cu   -0.00483    0.01629   -0.02834
 34 Cu   -0.00040    0.00038    0.00190
 35 Cu   -0.00075    0.00010    0.00149
 36 Cu   -0.00119   -0.00040    0.00176
 37 Cu   -0.00147    0.00006    0.00052
 38 Cu    0.00480    0.00876    0.04267
 39 Cu   -0.00705   -0.00062    0.04439
 40 Cu   -0.00693    0.01363   -0.02567
 41 Cu    0.00430   -0.01808    0.00308
 42 Cu    0.01419    0.01914   -0.02381
 43 Cu   -0.00065   -0.00049    0.00096
 44 Cu   -0.00059   -0.00033    0.00127
 45 Cu   -0.00063   -0.00035   -0.00057
 46 Cu   -0.00038   -0.00110    0.00070
 47 Cu   -0.00144   -0.00085    0.00048
 48 H     0.00359   -0.00460    0.00024
 49 H     0.00540   -0.00121    0.00410
 50 H     0.00954   -0.01208   -0.00040
 51 H     0.01915   -0.00541   -0.00185
 52 H     0.02446    0.00383    0.00076
 53 H     0.01289   -0.00532   -0.00392
 54 H     0.01310   -0.00711   -0.00141
 55 H     0.00305   -0.01171   -0.00237
 56 H     0.01757   -0.00983    0.00151
 57 H     0.00402   -0.01238   -0.00293
 58 H     0.00117   -0.01127   -0.00042
 59 H    -0.00694   -0.00525    0.00194
 60 H    -0.00148   -0.00551    0.00067
 61 H     0.00136   -0.00439   -0.00037
 62 H    -0.00076   -0.00598    0.00288
 63 H     0.00631   -0.00759   -0.00061
 64 H    -0.00009   -0.00662   -0.00065
 65 O     0.00149    0.00040   -0.00528
 66 O     0.02865   -0.01193    0.00141
 67 O    -0.00434   -0.00757    0.00204
 68 O     0.00569   -0.00891   -0.00481
 69 O     0.00438   -0.01194   -0.00231
 70 O     0.01109   -0.00183   -0.00256
 71 O     0.00251    0.00057   -0.00126
 72 O     0.00128   -0.01841    0.00036

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170250    1.505059   14.203811    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448364    3.721616   14.196404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734323    1.503598   14.209906    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017494    3.719231   14.202054    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307667    4.480284   16.299609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.984140    2.290743   16.415880    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731757    4.451144   16.355664    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443137    2.258186   16.336323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731426    5.933123   14.215651    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017273    8.174910   14.193303    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299705    5.945389   14.202192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583059    8.178725   14.193048    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587059    6.711595   16.291429    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290599    8.945469   16.299257    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015485    6.710212   16.285665    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282460    1.506615   14.219754    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582034    3.719962   14.192370    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148260    4.481016   16.271206    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580528    2.250280   16.287977    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163271    5.949586   14.191382    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446504    8.175165   14.187660    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727746    8.926512   16.277813    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440960    6.701697   16.285076    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158687    8.932487   16.278303    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289320    1.243187   20.079350    ( 0.0000,  0.0000,  0.0000)
  49 H      7.190977    2.115391   19.049178    ( 0.0000,  0.0000,  0.0000)
  50 H      5.855885    2.106228   20.839621    ( 0.0000,  0.0000,  0.0000)
  51 H      2.976254    4.081016   19.563428    ( 0.0000,  0.0000,  0.0000)
  52 H      4.017569    3.538323   17.832766    ( 0.0000,  0.0000,  0.0000)
  53 H      0.776200    3.556073   20.059463    ( 0.0000,  0.0000,  0.0000)
  54 H      0.984523    4.731423   19.048686    ( 0.0000,  0.0000,  0.0000)
  55 H      4.513656    1.273243   20.751346    ( 0.0000,  0.0000,  0.0000)
  56 H      4.312510    3.223830   19.973401    ( 0.0000,  0.0000,  0.0000)
  57 H      0.426833    5.819115   20.836253    ( 0.0000,  0.0000,  0.0000)
  58 H      6.685492    6.513421   20.951425    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813871    8.675312   20.058368    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001735    8.754475   19.024472    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606577    7.847305   20.429175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.970016    8.474632   18.990881    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657304    5.552578   20.247050    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522110    7.108785   20.531563    ( 0.0000,  0.0000,  0.0000)
  65 O      7.493268    2.129706   19.992751    ( 0.0000,  0.0000,  0.0000)
  66 O      3.961415    3.982117   19.331264    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093319    8.671643   19.954261    ( 0.0000,  0.0000,  0.0000)
  68 O      4.874964    2.170282   21.021397    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026311    6.676887   21.060669    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830286    8.691290   19.996087    ( 0.0000,  0.0000,  0.0000)
  71 O      1.288426    4.427195   19.942244    ( 0.0000,  0.0000,  0.0000)
  72 O      5.001159    6.280594   20.826125    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:34:39  -4.99   +inf  -266.009738    3             
iter:   2  15:35:43  -5.69  -3.70  -266.009532    3             
iter:   3  15:36:46  -6.35  -3.84  -266.009116    2             
iter:   4  15:37:49  -6.60  -4.07  -266.009113    3             
iter:   5  15:38:52  -6.55  -4.23  -266.009079    2             
iter:   6  15:39:55  -7.06  -4.50  -266.009053    2             
iter:   7  15:40:59  -6.86  -4.60  -266.009038    2             
iter:   8  15:42:02  -8.25  -4.77  -266.009032    1             

Converged after 8 iterations.

Dipole moment: (36.107768, 25.081712, -0.682966) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.684886
Potential:     +463.249451
External:        +0.000000
XC:            -122.234020
Entropy (-ST):   -0.549995
Local:          +10.935421
--------------------------
Free energy:   -266.284030
Extrapolated:  -266.009032

Fermi level: -2.87937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15358    0.23487
  0   295     -3.06407    0.21594
  0   296     -3.03376    0.20601
  0   297     -2.90925    0.14353

  1   294     -3.23882    0.24332
  1   295     -3.15407    0.23494
  1   296     -3.11250    0.22786
  1   297     -2.99092    0.18829



Forces in eV/Ang:
  0 Cu   -0.00194    0.00607    0.04487
  1 Cu    0.00494   -0.00435    0.04979
  2 Cu   -0.00442   -0.00311    0.04503
  3 Cu    0.00118   -0.00380    0.05189
  4 Cu    0.00073   -0.00056    0.00197
  5 Cu    0.00453    0.02603   -0.01873
  6 Cu   -0.00168   -0.00475   -0.01418
  7 Cu    0.00342    0.02326    0.00077
  8 Cu   -0.00109   -0.00147   -0.00112
  9 Cu   -0.00073   -0.00059   -0.00134
 10 Cu    0.00002   -0.00141   -0.00044
 11 Cu    0.00042   -0.00059   -0.00015
 12 Cu   -0.00071   -0.00012   -0.00105
 13 Cu   -0.00041    0.00022   -0.00024
 14 Cu   -0.00002    0.00004   -0.00028
 15 Cu   -0.00244   -0.00226   -0.00194
 16 Cu   -0.00216    0.00355    0.04964
 17 Cu    0.00300    0.00721    0.04014
 18 Cu   -0.00014    0.00315    0.04831
 19 Cu    0.00571   -0.00104    0.04411
 20 Cu   -0.00425    0.00049   -0.01392
 21 Cu   -0.00816    0.02457   -0.00933
 22 Cu   -0.00923    0.01917   -0.01302
 23 Cu    0.00010    0.00085   -0.00044
 24 Cu   -0.00010    0.00033    0.00008
 25 Cu   -0.00030    0.00079    0.00028
 26 Cu   -0.00073    0.00009    0.00003
 27 Cu   -0.00130    0.00040   -0.00089
 28 Cu   -0.00047   -0.00045   -0.00151
 29 Cu    0.00013    0.00092   -0.00147
 30 Cu    0.00797    0.00163    0.04737
 31 Cu   -0.00423   -0.00765    0.03409
 32 Cu   -0.01518    0.03403    0.05412
 33 Cu   -0.00553    0.01529   -0.03023
 34 Cu   -0.00047   -0.00095    0.00048
 35 Cu   -0.00097   -0.00041    0.00004
 36 Cu   -0.00183   -0.00019   -0.00022
 37 Cu   -0.00162   -0.00132   -0.00199
 38 Cu    0.00415    0.00865    0.04322
 39 Cu   -0.00717    0.00085    0.04506
 40 Cu   -0.00732    0.01478   -0.02748
 41 Cu    0.00457   -0.01690    0.00150
 42 Cu    0.01393    0.01993   -0.02561
 43 Cu   -0.00091    0.00081   -0.00036
 44 Cu   -0.00052    0.00028   -0.00025
 45 Cu   -0.00042   -0.00063   -0.00269
 46 Cu   -0.00080    0.00042   -0.00095
 47 Cu   -0.00178   -0.00106   -0.00123
 48 H    -0.00208    0.00416   -0.00139
 49 H    -0.00251   -0.00187   -0.01953
 50 H     0.01461   -0.01139   -0.00222
 51 H     0.03385   -0.00686   -0.00450
 52 H     0.02534    0.00277   -0.00049
 53 H     0.01231   -0.00348   -0.00365
 54 H     0.00999   -0.00377   -0.01080
 55 H     0.00724    0.00038   -0.00047
 56 H     0.01999   -0.01301    0.00261
 57 H     0.01035   -0.02549   -0.00708
 58 H     0.00985   -0.01193   -0.00008
 59 H     0.01376   -0.00483   -0.00057
 60 H     0.00734   -0.00216   -0.05062
 61 H    -0.00023   -0.00815    0.00136
 62 H    -0.00202   -0.00807   -0.00644
 63 H    -0.01910   -0.06241   -0.04461
 64 H     0.02638   -0.05352    0.01482
 65 O     0.01834   -0.01087    0.02323
 66 O     0.01011   -0.00690    0.01082
 67 O     0.00260   -0.00165    0.01127
 68 O    -0.00482   -0.02261   -0.00338
 69 O    -0.01329    0.00151    0.00257
 70 O    -0.02283   -0.01034    0.05747
 71 O     0.01139   -0.00711    0.00732
 72 O     0.00045    0.08968    0.03138

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.170061    1.504965   14.203666    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448305    3.721625   14.196412    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734288    1.503576   14.209941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017421    3.719208   14.202145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307474    4.480248   16.299747    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.983857    2.290854   16.416311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731576    4.451016   16.355933    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442703    2.257905   16.335946    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731349    5.933082   14.215715    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017167    8.174854   14.193345    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299610    5.945339   14.202295    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582949    8.178677   14.193091    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586887    6.711509   16.291481    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290401    8.945460   16.299239    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015305    6.710232   16.285684    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282327    1.506603   14.219843    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581869    3.719975   14.192421    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.148140    4.480931   16.271286    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580336    2.250205   16.287908    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163160    5.949577   14.191387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446408    8.175119   14.187703    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727587    8.926488   16.277805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440850    6.701565   16.285158    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158465    8.932319   16.278345    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289781    1.242789   20.079308    ( 0.0000,  0.0000,  0.0000)
  49 H      7.191861    2.115114   19.048637    ( 0.0000,  0.0000,  0.0000)
  50 H      5.857688    2.103250   20.839906    ( 0.0000,  0.0000,  0.0000)
  51 H      2.980944    4.080192   19.563153    ( 0.0000,  0.0000,  0.0000)
  52 H      4.022705    3.539210   17.833050    ( 0.0000,  0.0000,  0.0000)
  53 H      0.778580    3.555031   20.058843    ( 0.0000,  0.0000,  0.0000)
  54 H      0.987019    4.730242   19.047946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.514871    1.270829   20.751347    ( 0.0000,  0.0000,  0.0000)
  56 H      4.316016    3.221920   19.974058    ( 0.0000,  0.0000,  0.0000)
  57 H      0.427666    5.816345   20.835695    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686082    6.510812   20.951524    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814117    8.674242   20.058600    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001618    8.753277   19.023192    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606793    7.845951   20.429373    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969910    8.473361   18.991126    ( 0.0000,  0.0000,  0.0000)
  63 H      4.657888    5.549461   20.245605    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522941    7.105828   20.531959    ( 0.0000,  0.0000,  0.0000)
  65 O      7.494421    2.129121   19.993142    ( 0.0000,  0.0000,  0.0000)
  66 O      3.965822    3.981028   19.332225    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093130    8.670592   19.954903    ( 0.0000,  0.0000,  0.0000)
  68 O      4.876202    2.167361   21.021157    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.026205    6.674621   21.060445    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829885    8.690302   19.997310    ( 0.0000,  0.0000,  0.0000)
  71 O      1.290158    4.426431   19.942282    ( 0.0000,  0.0000,  0.0000)
  72 O      5.001335    6.280776   20.826963    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:44:01  -4.79   +inf  -266.010478    2             
iter:   2  15:45:05  -6.04  -3.83  -266.010193    2             
iter:   3  15:46:08  -6.37  -3.93  -266.010018    2             
iter:   4  15:47:11  -5.46  -3.97  -266.010099    2             
iter:   5  15:48:14  -6.30  -3.99  -266.009875    2             
iter:   6  15:49:18  -6.37  -4.28  -266.009828    2             
iter:   7  15:50:21  -6.78  -4.56  -266.009814    2             
iter:   8  15:51:24  -7.46  -4.64  -266.009807    2             

Converged after 8 iterations.

Dipole moment: (36.129596, 25.080212, -0.685166) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.927535
Potential:     +463.445036
External:        +0.000000
XC:            -122.178123
Entropy (-ST):   -0.549993
Local:          +10.925812
--------------------------
Free energy:   -266.284803
Extrapolated:  -266.009807

Fermi level: -2.88216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15641    0.23487
  0   295     -3.06684    0.21594
  0   296     -3.03653    0.20600
  0   297     -2.91196    0.14349

  1   294     -3.24176    0.24332
  1   295     -3.15683    0.23493
  1   296     -3.11530    0.22786
  1   297     -2.99366    0.18827



Forces in eV/Ang:
  0 Cu   -0.00216    0.00595    0.04081
  1 Cu    0.00459   -0.00447    0.04573
  2 Cu   -0.00422   -0.00331    0.04115
  3 Cu    0.00137   -0.00390    0.04782
  4 Cu    0.00054   -0.00078    0.00278
  5 Cu    0.00460    0.02576   -0.01792
  6 Cu   -0.00198   -0.00521   -0.01316
  7 Cu    0.00329    0.02300    0.00167
  8 Cu   -0.00081   -0.00147   -0.00014
  9 Cu   -0.00063   -0.00107   -0.00031
 10 Cu   -0.00054   -0.00120   -0.00043
 11 Cu    0.00006   -0.00071    0.00057
 12 Cu   -0.00251   -0.00117   -0.00308
 13 Cu    0.00050    0.00321   -0.00300
 14 Cu    0.00286   -0.00054   -0.00410
 15 Cu   -0.00285   -0.00177   -0.00783
 16 Cu   -0.00240    0.00374    0.04527
 17 Cu    0.00324    0.00748    0.03599
 18 Cu   -0.00037    0.00326    0.04397
 19 Cu    0.00539   -0.00097    0.04002
 20 Cu   -0.00425    0.00085   -0.01292
 21 Cu   -0.00852    0.02472   -0.00846
 22 Cu   -0.00921    0.01952   -0.01217
 23 Cu   -0.00005    0.00057    0.00017
 24 Cu    0.00013    0.00048   -0.00049
 25 Cu   -0.00044    0.00102    0.00074
 26 Cu   -0.00049    0.00043    0.00008
 27 Cu   -0.00128   -0.00006   -0.00547
 28 Cu    0.00008   -0.00003   -0.00543
 29 Cu    0.00022   -0.00096   -0.00429
 30 Cu    0.00799    0.00149    0.04338
 31 Cu   -0.00405   -0.00792    0.02985
 32 Cu   -0.01534    0.03354    0.05509
 33 Cu   -0.00526    0.01510   -0.02929
 34 Cu   -0.00026   -0.00101    0.00052
 35 Cu   -0.00064   -0.00093    0.00099
 36 Cu   -0.00254   -0.00036   -0.00542
 37 Cu   -0.00180   -0.00069   -0.00512
 38 Cu    0.00464    0.00884    0.03882
 39 Cu   -0.00708    0.00088    0.04087
 40 Cu   -0.00732    0.01521   -0.02669
 41 Cu    0.00435   -0.01667    0.00224
 42 Cu    0.01408    0.02014   -0.02505
 43 Cu   -0.00056    0.00093    0.00055
 44 Cu   -0.00092    0.00063   -0.00033
 45 Cu   -0.00051   -0.00090   -0.00448
 46 Cu   -0.00084   -0.00012   -0.00524
 47 Cu   -0.00220   -0.00060   -0.00622
 48 H     0.00621   -0.01123    0.00161
 49 H     0.00954   -0.00159    0.02010
 50 H    -0.00372   -0.01016    0.00078
 51 H     0.02145   -0.00560    0.00167
 52 H     0.02684    0.00199   -0.00506
 53 H     0.00864   -0.00662   -0.00057
 54 H     0.01401   -0.00731    0.00283
 55 H    -0.00080   -0.01767   -0.00655
 56 H     0.02042   -0.01626    0.00676
 57 H    -0.00457    0.00293   -0.00019
 58 H    -0.00443   -0.01126   -0.00120
 59 H    -0.00856   -0.00494    0.00363
 60 H    -0.01094   -0.00878    0.05498
 61 H    -0.00115   -0.00807    0.00251
 62 H     0.00038   -0.00450    0.01274
 63 H     0.03071    0.04400    0.04173
 64 H    -0.02374    0.03431   -0.01486
 65 O    -0.00448    0.00616   -0.02104
 66 O     0.02793    0.00785    0.01066
 67 O    -0.00008   -0.00884   -0.01049
 68 O     0.02575   -0.00032    0.00407
 69 O     0.01837   -0.03195   -0.00142
 70 O     0.01759   -0.00091   -0.06513
 71 O     0.01448   -0.00233   -0.01103
 72 O     0.00028   -0.12171   -0.03107

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169830    1.504809   14.203509    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448218    3.721591   14.196406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734231    1.503504   14.209962    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017349    3.719154   14.202262    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307169    4.480157   16.299771    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.983598    2.291081   16.416600    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731505    4.450855   16.356002    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442141    2.257543   16.335232    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731269    5.933068   14.215776    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017065    8.174815   14.193370    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299496    5.945328   14.202428    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582818    8.178645   14.193140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586662    6.711412   16.291319    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290206    8.945444   16.299011    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015129    6.710209   16.285536    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282189    1.506548   14.219947    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581678    3.719950   14.192513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147922    4.480826   16.271160    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580066    2.250100   16.287643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163026    5.949604   14.191415    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446274    8.175096   14.187736    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727404    8.926430   16.277627    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440705    6.701425   16.285038    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158151    8.932121   16.278144    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290487    1.241940   20.079331    ( 0.0000,  0.0000,  0.0000)
  49 H      7.193150    2.114776   19.048884    ( 0.0000,  0.0000,  0.0000)
  50 H      5.859351    2.099865   20.840188    ( 0.0000,  0.0000,  0.0000)
  51 H      2.986500    4.079102   19.562865    ( 0.0000,  0.0000,  0.0000)
  52 H      4.028943    3.540407   17.833609    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781343    3.553708   20.058185    ( 0.0000,  0.0000,  0.0000)
  54 H      0.990113    4.728753   19.047302    ( 0.0000,  0.0000,  0.0000)
  55 H      4.516045    1.267707   20.751054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.320399    3.219235   19.974963    ( 0.0000,  0.0000,  0.0000)
  57 H      0.428326    5.813655   20.835120    ( 0.0000,  0.0000,  0.0000)
  58 H      6.686507    6.507720   20.951575    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814026    8.672965   20.058978    ( 0.0000,  0.0000,  0.0000)
  60 H      4.001065    8.751715   19.024095    ( 0.0000,  0.0000,  0.0000)
  61 H      0.606974    7.844275   20.429666    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969822    8.471907   18.991877    ( 0.0000,  0.0000,  0.0000)
  63 H      4.659720    5.548108   20.245790    ( 0.0000,  0.0000,  0.0000)
  64 H      4.522830    7.104229   20.531758    ( 0.0000,  0.0000,  0.0000)
  65 O      7.495394    2.128778   19.992700    ( 0.0000,  0.0000,  0.0000)
  66 O      3.971361    3.980138   19.333511    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092939    8.669184   19.955132    ( 0.0000,  0.0000,  0.0000)
  68 O      4.878456    2.164447   21.020987    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.025364    6.671042   21.060168    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830187    8.689281   19.995948    ( 0.0000,  0.0000,  0.0000)
  71 O      1.292519    4.425549   19.941864    ( 0.0000,  0.0000,  0.0000)
  72 O      5.001506    6.276106   20.826579    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:56:40  -4.50   +inf  -266.018612    3             
iter:   2  15:57:43  -4.61  -3.25  -266.016056    3             
iter:   3  15:58:46  -5.43  -3.34  -266.011309    2             
iter:   4  15:59:49  -5.79  -3.93  -266.011062    3             
iter:   5  16:00:52  -6.24  -4.09  -266.010993    3             
iter:   6  16:01:55  -6.35  -4.01  -266.010887    2             
iter:   7  16:02:59  -6.50  -4.40  -266.010950    2             
iter:   8  16:04:02  -7.27  -4.53  -266.010972    2             
iter:   9  16:05:05  -6.94  -4.46  -266.010928    2             
iter:  10  16:06:08  -8.51  -4.77  -266.010928    2             

Converged after 10 iterations.

Dipole moment: (36.106557, 25.077057, -0.686102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.770415
Potential:     +463.325806
External:        +0.000000
XC:            -122.227299
Entropy (-ST):   -0.549959
Local:          +10.935960
--------------------------
Free energy:   -266.285907
Extrapolated:  -266.010928

Fermi level: -2.88183

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15620    0.23489
  0   295     -3.06633    0.21589
  0   296     -3.03609    0.20596
  0   297     -2.91149    0.14341

  1   294     -3.24141    0.24332
  1   295     -3.15657    0.23494
  1   296     -3.11495    0.22786
  1   297     -2.99350    0.18835



Forces in eV/Ang:
  0 Cu   -0.00226    0.00597    0.04372
  1 Cu    0.00450   -0.00391    0.04865
  2 Cu   -0.00403   -0.00329    0.04401
  3 Cu    0.00147   -0.00336    0.05080
  4 Cu    0.00042   -0.00026    0.00445
  5 Cu    0.00476    0.02605   -0.01643
  6 Cu   -0.00212   -0.00475   -0.01148
  7 Cu    0.00313    0.02338    0.00320
  8 Cu   -0.00056   -0.00057   -0.00048
  9 Cu   -0.00050   -0.00063    0.00001
 10 Cu   -0.00073   -0.00027    0.00011
 11 Cu   -0.00071   -0.00059   -0.00032
 12 Cu   -0.00187   -0.00065    0.00374
 13 Cu    0.00049    0.00036    0.00357
 14 Cu    0.00187    0.00090    0.00292
 15 Cu   -0.00311   -0.00356   -0.00163
 16 Cu   -0.00241    0.00368    0.04846
 17 Cu    0.00332    0.00687    0.03893
 18 Cu   -0.00041    0.00328    0.04712
 19 Cu    0.00523   -0.00152    0.04298
 20 Cu   -0.00433    0.00011   -0.01144
 21 Cu   -0.00861    0.02430   -0.00659
 22 Cu   -0.00928    0.01903   -0.01061
 23 Cu   -0.00058   -0.00020   -0.00033
 24 Cu   -0.00049    0.00016   -0.00018
 25 Cu   -0.00034    0.00011   -0.00033
 26 Cu   -0.00039    0.00008   -0.00039
 27 Cu   -0.00109    0.00008    0.00275
 28 Cu   -0.00157   -0.00026    0.00326
 29 Cu   -0.00082    0.00048    0.00350
 30 Cu    0.00791    0.00158    0.04630
 31 Cu   -0.00407   -0.00727    0.03297
 32 Cu   -0.01561    0.03379    0.05612
 33 Cu   -0.00525    0.01590   -0.02763
 34 Cu   -0.00061   -0.00032   -0.00004
 35 Cu   -0.00010   -0.00049    0.00015
 36 Cu   -0.00197   -0.00014    0.00139
 37 Cu   -0.00164   -0.00091    0.00257
 38 Cu    0.00469    0.00888    0.04180
 39 Cu   -0.00700    0.00040    0.04385
 40 Cu   -0.00730    0.01463   -0.02524
 41 Cu    0.00414   -0.01726    0.00364
 42 Cu    0.01402    0.01970   -0.02321
 43 Cu   -0.00025   -0.00024    0.00017
 44 Cu   -0.00053    0.00010    0.00007
 45 Cu   -0.00057   -0.00094    0.00157
 46 Cu   -0.00015    0.00074    0.00256
 47 Cu   -0.00072   -0.00093    0.00217
 48 H    -0.00033   -0.00005   -0.00085
 49 H    -0.00060   -0.00183   -0.01006
 50 H     0.02062   -0.00947   -0.00523
 51 H     0.01243   -0.00558    0.00454
 52 H     0.02657    0.00247   -0.00403
 53 H     0.01025    0.00159   -0.00107
 54 H     0.01047   -0.00413   -0.00423
 55 H     0.00709    0.00339   -0.00266
 56 H     0.01456   -0.00577   -0.00031
 57 H     0.00935   -0.02425   -0.00865
 58 H     0.00645   -0.01193   -0.00078
 59 H     0.00965   -0.00397   -0.00035
 60 H     0.00646   -0.00143   -0.04565
 61 H     0.00045   -0.00705    0.00149
 62 H    -0.00262   -0.00801   -0.01001
 63 H    -0.01737   -0.05707   -0.03968
 64 H     0.02595   -0.05279    0.01477
 65 O     0.01363   -0.00724    0.01454
 66 O     0.04531   -0.01603    0.00139
 67 O     0.00136   -0.00566    0.01603
 68 O    -0.01303   -0.01908    0.00260
 69 O    -0.00980    0.00132    0.00514
 70 O    -0.01402   -0.01166    0.05729
 71 O     0.01073   -0.01247   -0.00210
 72 O    -0.00030    0.08316    0.02780

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169566    1.504621   14.203325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448105    3.721525   14.196398    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734139    1.503419   14.209990    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017243    3.719070   14.202366    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306765    4.480030   16.299980    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.983364    2.291318   16.417046    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731521    4.450730   16.356187    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441419    2.257000   16.334420    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731159    5.933048   14.215815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016937    8.174782   14.193389    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299366    5.945322   14.202547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582666    8.178615   14.193173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586382    6.711313   16.291289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289933    8.945412   16.298940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014910    6.710204   16.285556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.282023    1.506473   14.220045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581481    3.719901   14.192614    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147610    4.480710   16.271105    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579711    2.249949   16.287503    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162878    5.949620   14.191453    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446114    8.175076   14.187775    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727192    8.926328   16.277529    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440552    6.701316   16.285044    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157798    8.931874   16.278047    ( 0.0000,  0.0000,  0.0000)
  48 H      0.291181    1.241082   20.079316    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194433    2.114351   19.048648    ( 0.0000,  0.0000,  0.0000)
  50 H      5.862014    2.096008   20.840200    ( 0.0000,  0.0000,  0.0000)
  51 H      2.992690    4.077710   19.562741    ( 0.0000,  0.0000,  0.0000)
  52 H      4.036506    3.541877   17.834286    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784636    3.552443   20.057463    ( 0.0000,  0.0000,  0.0000)
  54 H      0.993751    4.727048   19.046441    ( 0.0000,  0.0000,  0.0000)
  55 H      4.517557    1.264727   20.750611    ( 0.0000,  0.0000,  0.0000)
  56 H      4.325543    3.216177   19.975844    ( 0.0000,  0.0000,  0.0000)
  57 H      0.429441    5.809771   20.834122    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687249    6.504018   20.951588    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814397    8.671486   20.059343    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000819    8.750067   19.022823    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607185    7.842253   20.430028    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969612    8.470061   18.992155    ( 0.0000,  0.0000,  0.0000)
  63 H      4.660750    5.544030   20.244064    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523957    7.100097   20.532258    ( 0.0000,  0.0000,  0.0000)
  65 O      7.497022    2.128085   19.992952    ( 0.0000,  0.0000,  0.0000)
  66 O      3.979110    3.978405   19.334808    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092812    8.667494   19.956130    ( 0.0000,  0.0000,  0.0000)
  68 O      4.880094    2.160620   21.020881    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024982    6.667477   21.060139    ( 0.0000,  0.0000,  0.0000)
  70 O      3.829824    8.687698   19.997316    ( 0.0000,  0.0000,  0.0000)
  71 O      1.295442    4.424052   19.941330    ( 0.0000,  0.0000,  0.0000)
  72 O      5.001653    6.275373   20.827527    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:10:23  -4.47   +inf  -266.015785    3             
iter:   2  16:11:27  -4.86  -3.35  -266.014972    3             
iter:   3  16:12:30  -5.67  -3.45  -266.012228    2             
iter:   4  16:13:33  -5.78  -3.85  -266.012132    3             
iter:   5  16:14:36  -6.34  -4.03  -266.012191    3             
iter:   6  16:15:39  -6.51  -4.02  -266.012064    2             
iter:   7  16:16:43  -6.69  -4.39  -266.011973    2             
iter:   8  16:17:46  -7.44  -4.53  -266.011966    2             

Converged after 8 iterations.

Dipole moment: (36.120512, 25.076836, -0.687204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.732102
Potential:     +463.265078
External:        +0.000000
XC:            -122.189994
Entropy (-ST):   -0.550072
Local:          +10.920088
--------------------------
Free energy:   -266.287002
Extrapolated:  -266.011966

Fermi level: -2.88392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15851    0.23492
  0   295     -3.06840    0.21588
  0   296     -3.03822    0.20598
  0   297     -2.91359    0.14341

  1   294     -3.24363    0.24333
  1   295     -3.15870    0.23495
  1   296     -3.11703    0.22785
  1   297     -2.99550    0.18830



Forces in eV/Ang:
  0 Cu   -0.00238    0.00581    0.04038
  1 Cu    0.00437   -0.00387    0.04535
  2 Cu   -0.00388   -0.00340    0.04084
  3 Cu    0.00158   -0.00336    0.04748
  4 Cu    0.00025   -0.00005    0.00155
  5 Cu    0.00513    0.02602   -0.01982
  6 Cu   -0.00226   -0.00459   -0.01410
  7 Cu    0.00268    0.02347    0.00003
  8 Cu   -0.00017    0.00060   -0.00223
  9 Cu    0.00011    0.00026   -0.00008
 10 Cu   -0.00028    0.00081   -0.00105
 11 Cu   -0.00111   -0.00030   -0.00290
 12 Cu   -0.00046   -0.00020   -0.00296
 13 Cu   -0.00324    0.00064   -0.00196
 14 Cu   -0.00232   -0.00271   -0.00186
 15 Cu   -0.00079    0.00042   -0.00472
 16 Cu   -0.00249    0.00365    0.04530
 17 Cu    0.00336    0.00687    0.03562
 18 Cu   -0.00047    0.00330    0.04399
 19 Cu    0.00501   -0.00156    0.03966
 20 Cu   -0.00473   -0.00031   -0.01448
 21 Cu   -0.00890    0.02425   -0.00909
 22 Cu   -0.00928    0.01883   -0.01305
 23 Cu   -0.00100   -0.00102   -0.00187
 24 Cu   -0.00092   -0.00023   -0.00213
 25 Cu   -0.00024   -0.00097   -0.00198
 26 Cu   -0.00029   -0.00057   -0.00233
 27 Cu   -0.00002   -0.00131   -0.00363
 28 Cu   -0.00162   -0.00027   -0.00229
 29 Cu   -0.00092    0.00021   -0.00225
 30 Cu    0.00789    0.00148    0.04299
 31 Cu   -0.00404   -0.00733    0.02963
 32 Cu   -0.01584    0.03387    0.05273
 33 Cu   -0.00523    0.01642   -0.03047
 34 Cu   -0.00117    0.00057   -0.00211
 35 Cu   -0.00018    0.00040   -0.00165
 36 Cu    0.00069   -0.00105   -0.00446
 37 Cu    0.00039    0.00033   -0.00348
 38 Cu    0.00485    0.00894    0.03856
 39 Cu   -0.00682    0.00045    0.04064
 40 Cu   -0.00693    0.01435   -0.02831
 41 Cu    0.00386   -0.01743    0.00085
 42 Cu    0.01406    0.01968   -0.02581
 43 Cu    0.00042   -0.00121   -0.00116
 44 Cu    0.00002   -0.00081   -0.00234
 45 Cu   -0.00036    0.00062    0.00132
 46 Cu   -0.00081   -0.00172   -0.00267
 47 Cu   -0.00037   -0.00046   -0.00177
 48 H     0.00607   -0.01128    0.00146
 49 H     0.00741   -0.00201    0.01306
 50 H    -0.01532   -0.00986    0.00137
 51 H     0.06067   -0.00917   -0.00247
 52 H     0.03015    0.00195   -0.00871
 53 H     0.00572   -0.00996    0.00122
 54 H     0.01389   -0.00510   -0.00451
 55 H    -0.00147   -0.02226   -0.01002
 56 H     0.02484   -0.01822    0.01132
 57 H    -0.00498    0.00239   -0.00198
 58 H    -0.00329   -0.01475   -0.00101
 59 H    -0.01473   -0.00543    0.00357
 60 H    -0.01310   -0.00971    0.06509
 61 H     0.00095   -0.00905    0.00308
 62 H     0.00189   -0.00321    0.02220
 63 H     0.03554    0.04915    0.04904
 64 H    -0.03120    0.04343   -0.01953
 65 O    -0.00479    0.00438   -0.01466
 66 O    -0.01721    0.01263    0.01488
 67 O    -0.00615   -0.01343   -0.02361
 68 O     0.04082    0.01018    0.00659
 69 O     0.02029   -0.03634   -0.00368
 70 O     0.03142    0.00340   -0.08461
 71 O     0.02758   -0.00183   -0.00923
 72 O     0.00635   -0.15894   -0.03780

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169278    1.504456   14.203014    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447994    3.721469   14.196383    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734030    1.503374   14.209965    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017076    3.718965   14.202322    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306317    4.479877   16.300049    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982967    2.291568   16.417349    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731410    4.450445   16.356212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440632    2.256460   16.333315    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730994    5.932983   14.215740    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016759    8.174733   14.193301    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299223    5.945261   14.202562    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582495    8.178554   14.193086    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586097    6.711131   16.291075    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289573    8.945356   16.298758    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014634    6.710199   16.285464    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281803    1.506420   14.220022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581273    3.719874   14.192632    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147340    4.480528   16.270830    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579363    2.249812   16.287192    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162749    5.949569   14.191432    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445954    8.175011   14.187696    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726957    8.926263   16.277515    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440355    6.701111   16.284920    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157415    8.931592   16.277865    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292192    1.239622   20.079381    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196147    2.113824   19.049081    ( 0.0000,  0.0000,  0.0000)
  50 H      5.863882    2.091633   20.840223    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002098    4.075755   19.562353    ( 0.0000,  0.0000,  0.0000)
  52 H      4.045716    3.543848   17.835333    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788294    3.550625   20.056780    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998189    4.725047   19.045315    ( 0.0000,  0.0000,  0.0000)
  55 H      4.518974    1.260570   20.749579    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332106    3.211935   19.977284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430309    5.805951   20.833002    ( 0.0000,  0.0000,  0.0000)
  58 H      6.687835    6.499480   20.951548    ( 0.0000,  0.0000,  0.0000)
  59 H      2.813999    8.669705   20.059899    ( 0.0000,  0.0000,  0.0000)
  60 H      3.999884    8.747884   19.024973    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607464    7.839752   20.430542    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969506    8.468040   18.993601    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663698    5.542565   20.244869    ( 0.0000,  0.0000,  0.0000)
  64 H      4.523445    7.098240   20.531721    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498395    2.127618   19.992442    ( 0.0000,  0.0000,  0.0000)
  66 O      3.985995    3.977139   19.336716    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092363    8.665085   19.955892    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883867    2.157368   21.020970    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023523    6.661926   21.059926    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831125    8.686297   19.994237    ( 0.0000,  0.0000,  0.0000)
  71 O      1.299915    4.422412   19.940275    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002105    6.266246   20.826507    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:25:13  -4.12   +inf  -266.029365    3             
iter:   2  16:26:16  -4.27  -3.06  -266.024119    3             
iter:   3  16:27:19  -5.10  -3.16  -266.013553    2             
iter:   4  16:28:22  -5.17  -3.67  -266.012398    3             
iter:   5  16:29:25  -6.22  -3.76  -266.012371    2             
iter:   6  16:30:28  -5.76  -3.77  -266.012184    2             
iter:   7  16:31:32  -6.43  -4.29  -266.012108    2             
iter:   8  16:32:35  -6.94  -4.42  -266.012139    2             
iter:   9  16:33:38  -7.59  -4.53  -266.012136    2             

Converged after 9 iterations.

Dipole moment: (36.064116, 25.062464, -0.686925) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.497400
Potential:     +463.104173
External:        +0.000000
XC:            -122.283495
Entropy (-ST):   -0.549989
Local:          +10.939581
--------------------------
Free energy:   -266.287130
Extrapolated:  -266.012136

Fermi level: -2.88256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15720    0.23493
  0   295     -3.06686    0.21583
  0   296     -3.03676    0.20594
  0   297     -2.91209    0.14333

  1   294     -3.24214    0.24332
  1   295     -3.15743    0.23496
  1   296     -3.11567    0.22786
  1   297     -2.99433    0.18839



Forces in eV/Ang:
  0 Cu   -0.00268    0.00536    0.04283
  1 Cu    0.00354   -0.00419    0.04778
  2 Cu   -0.00299   -0.00399    0.04294
  3 Cu    0.00231   -0.00372    0.05042
  4 Cu   -0.00088    0.00036    0.00523
  5 Cu    0.00606    0.02575   -0.01643
  6 Cu   -0.00327   -0.00428   -0.01113
  7 Cu    0.00088    0.02322    0.00257
  8 Cu    0.00178    0.00137   -0.00123
  9 Cu    0.00116    0.00043    0.00091
 10 Cu   -0.00235    0.00182   -0.00028
 11 Cu   -0.00363    0.00057   -0.00133
 12 Cu   -0.00302   -0.00079    0.00608
 13 Cu   -0.00205    0.00118    0.00554
 14 Cu    0.00005    0.00035    0.00639
 15 Cu   -0.00199   -0.00220   -0.00113
 16 Cu   -0.00313    0.00422    0.04774
 17 Cu    0.00365    0.00716    0.03766
 18 Cu   -0.00068    0.00400    0.04715
 19 Cu    0.00410   -0.00135    0.04228
 20 Cu   -0.00552   -0.00090   -0.01254
 21 Cu   -0.01065    0.02437   -0.00576
 22 Cu   -0.00860    0.01896   -0.01033
 23 Cu   -0.00209   -0.00206   -0.00093
 24 Cu   -0.00333   -0.00122   -0.00151
 25 Cu   -0.00135   -0.00217   -0.00171
 26 Cu    0.00152   -0.00065   -0.00196
 27 Cu    0.00095   -0.00133    0.00489
 28 Cu   -0.00215   -0.00003    0.00526
 29 Cu   -0.00376   -0.00148    0.00490
 30 Cu    0.00731    0.00099    0.04474
 31 Cu   -0.00394   -0.00757    0.03213
 32 Cu   -0.01537    0.03339    0.05455
 33 Cu   -0.00345    0.01712   -0.02665
 34 Cu   -0.00128    0.00156   -0.00175
 35 Cu    0.00126    0.00026   -0.00093
 36 Cu    0.00191   -0.00036    0.00244
 37 Cu    0.00087    0.00037    0.00486
 38 Cu    0.00570    0.00965    0.04130
 39 Cu   -0.00619    0.00077    0.04346
 40 Cu   -0.00555    0.01395   -0.02575
 41 Cu    0.00289   -0.01792    0.00315
 42 Cu    0.01486    0.01961   -0.02191
 43 Cu    0.00255   -0.00198   -0.00111
 44 Cu    0.00060   -0.00094   -0.00077
 45 Cu   -0.00269   -0.00020    0.00122
 46 Cu    0.00100   -0.00113    0.00415
 47 Cu    0.00230   -0.00055    0.00366
 48 H    -0.00708    0.01316   -0.00289
 49 H    -0.00495   -0.00152   -0.02795
 50 H     0.05490   -0.01137   -0.01111
 51 H    -0.03035   -0.00188    0.01562
 52 H     0.02891    0.00445   -0.00413
 53 H     0.01775    0.01254   -0.00353
 54 H     0.01431   -0.00610   -0.00542
 55 H     0.02633    0.04334    0.00834
 56 H     0.01020    0.01307   -0.00892
 57 H     0.02309   -0.05302   -0.01775
 58 H     0.02190   -0.01901    0.00099
 59 H     0.04872   -0.00492   -0.00571
 60 H     0.02897    0.00514   -0.17272
 61 H     0.00388   -0.00967   -0.00062
 62 H    -0.00830   -0.01882   -0.05125
 63 H    -0.07165   -0.18242   -0.13815
 64 H     0.08655   -0.16345    0.05063
 65 O     0.02814   -0.02269    0.03148
 66 O     0.09377   -0.04085   -0.02140
 67 O     0.01192   -0.00014    0.06346
 68 O    -0.06574   -0.05827   -0.00087
 69 O    -0.04380    0.02497    0.01114
 70 O    -0.07466   -0.02893    0.19848
 71 O     0.00402   -0.02927   -0.00650
 72 O    -0.00217    0.31528    0.09131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169298    1.504472   14.203001    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448007    3.721474   14.196393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734004    1.503394   14.209962    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017036    3.718972   14.202307    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306285    4.479869   16.300114    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982944    2.291583   16.417413    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731411    4.450450   16.356287    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440612    2.256437   16.333306    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730971    5.932960   14.215731    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016723    8.174720   14.193284    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299208    5.945238   14.202543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582512    8.178547   14.193065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586108    6.711118   16.291127    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289549    8.945357   16.298814    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014593    6.710184   16.285517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281789    1.506438   14.220004    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581287    3.719877   14.192622    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147360    4.480525   16.270855    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579373    2.249816   16.287243    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162777    5.949548   14.191420    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445960    8.175001   14.187687    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726928    8.926260   16.277527    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440366    6.701099   16.284964    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157441    8.931587   16.277904    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292115    1.239765   20.079349    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196091    2.113806   19.048778    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864483    2.091504   20.840108    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001772    4.075740   19.562535    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046035    3.543862   17.835214    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788486    3.550763   20.056743    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998343    4.724981   19.045257    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519265    1.261040   20.749675    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332213    3.212094   19.977191    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430561    5.805374   20.832808    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688073    6.499273   20.951559    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814530    8.669651   20.059836    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000199    8.747941   19.023088    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607505    7.839644   20.430537    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969415    8.467834   18.993043    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662914    5.540569   20.243365    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524390    7.096454   20.532274    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498704    2.127370   19.992785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.987022    3.976710   19.336500    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092493    8.665083   19.956584    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883153    2.156725   21.020974    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024001    6.662201   21.060047    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830310    8.685979   19.996402    ( 0.0000,  0.0000,  0.0000)
  71 O      1.299953    4.422096   19.940206    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002084    6.269685   20.827502    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:41:07  -4.63   +inf  -266.020771    3             
iter:   2  16:42:11  -4.68  -3.27  -266.018749    3             
iter:   3  16:43:14  -5.45  -3.38  -266.014386    2             
iter:   4  16:44:17  -5.48  -3.85  -266.014066    3             
iter:   5  16:45:20  -5.89  -4.05  -266.014141    2             
iter:   6  16:46:23  -6.40  -4.00  -266.013986    2             
iter:   7  16:47:26  -6.42  -4.26  -266.013855    2             
iter:   8  16:48:30  -6.98  -4.57  -266.013828    2             
iter:   9  16:49:33  -7.07  -4.54  -266.013855    2             
iter:  10  16:50:36  -8.18  -4.85  -266.013847    2             

Converged after 10 iterations.

Dipole moment: (36.095429, 25.064222, -0.688245) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.809434
Potential:     +463.348745
External:        +0.000000
XC:            -122.198907
Entropy (-ST):   -0.550034
Local:          +10.920766
--------------------------
Free energy:   -266.288864
Extrapolated:  -266.013847

Fermi level: -2.88424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15883    0.23492
  0   295     -3.06861    0.21585
  0   296     -3.03854    0.20597
  0   297     -2.91379    0.14334

  1   294     -3.24393    0.24333
  1   295     -3.15903    0.23495
  1   296     -3.11734    0.22785
  1   297     -2.99593    0.18836



Forces in eV/Ang:
  0 Cu   -0.00241    0.00581    0.04207
  1 Cu    0.00437   -0.00387    0.04700
  2 Cu   -0.00387   -0.00352    0.04238
  3 Cu    0.00166   -0.00339    0.04917
  4 Cu    0.00002   -0.00005    0.00244
  5 Cu    0.00532    0.02588   -0.01880
  6 Cu   -0.00247   -0.00468   -0.01337
  7 Cu    0.00253    0.02341    0.00099
  8 Cu   -0.00053    0.00031   -0.00169
  9 Cu    0.00018    0.00016    0.00021
 10 Cu   -0.00064    0.00058   -0.00073
 11 Cu   -0.00141   -0.00016   -0.00238
 12 Cu   -0.00255   -0.00150    0.00072
 13 Cu   -0.00167    0.00300    0.00131
 14 Cu    0.00133   -0.00190    0.00090
 15 Cu   -0.00262   -0.00095   -0.00696
 16 Cu   -0.00250    0.00371    0.04707
 17 Cu    0.00339    0.00693    0.03718
 18 Cu   -0.00043    0.00335    0.04584
 19 Cu    0.00502   -0.00158    0.04146
 20 Cu   -0.00483   -0.00044   -0.01359
 21 Cu   -0.00900    0.02425   -0.00812
 22 Cu   -0.00936    0.01884   -0.01222
 23 Cu   -0.00101   -0.00110   -0.00155
 24 Cu   -0.00085   -0.00051   -0.00180
 25 Cu   -0.00048   -0.00089   -0.00188
 26 Cu   -0.00040   -0.00050   -0.00203
 27 Cu   -0.00002   -0.00148   -0.00284
 28 Cu   -0.00125    0.00020   -0.00179
 29 Cu   -0.00100   -0.00127   -0.00113
 30 Cu    0.00792    0.00148    0.04452
 31 Cu   -0.00414   -0.00733    0.03135
 32 Cu   -0.01630    0.03361    0.05311
 33 Cu   -0.00520    0.01675   -0.02935
 34 Cu   -0.00100    0.00024   -0.00209
 35 Cu   -0.00027    0.00006   -0.00166
 36 Cu    0.00025   -0.00124   -0.00399
 37 Cu    0.00009    0.00061   -0.00118
 38 Cu    0.00483    0.00904    0.04016
 39 Cu   -0.00683    0.00046    0.04239
 40 Cu   -0.00711    0.01419   -0.02742
 41 Cu    0.00372   -0.01758    0.00153
 42 Cu    0.01400    0.01951   -0.02477
 43 Cu    0.00021   -0.00101   -0.00134
 44 Cu   -0.00021   -0.00053   -0.00166
 45 Cu   -0.00097    0.00081   -0.00005
 46 Cu   -0.00119   -0.00214   -0.00202
 47 Cu   -0.00083   -0.00044   -0.00204
 48 H     0.00094   -0.00293    0.00063
 49 H     0.00195   -0.00184    0.00194
 50 H     0.00417   -0.00513   -0.00227
 51 H     0.00622   -0.00281    0.00699
 52 H     0.02747    0.00234   -0.00886
 53 H     0.00662    0.00038    0.00034
 54 H     0.00947   -0.00383   -0.00227
 55 H     0.00443   -0.00084   -0.00339
 56 H     0.01213    0.00247    0.00106
 57 H     0.00155   -0.00877   -0.00505
 58 H    -0.00052   -0.01350   -0.00030
 59 H     0.00045   -0.00396    0.00123
 60 H    -0.00236   -0.00368    0.00658
 61 H     0.00234   -0.00750    0.00131
 62 H    -0.00061   -0.00572    0.00232
 63 H     0.00578   -0.00600    0.00289
 64 H     0.00237   -0.01160    0.00096
 65 O     0.00290   -0.00558   -0.00023
 66 O     0.04245   -0.00693   -0.00131
 67 O    -0.00010   -0.01095    0.00048
 68 O     0.01038   -0.01025    0.00180
 69 O     0.00416   -0.02136    0.00048
 70 O     0.00146   -0.00501   -0.00958
 71 O     0.01739   -0.01133   -0.00702
 72 O     0.00075   -0.02420   -0.00618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169296    1.504473   14.202996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448007    3.721475   14.196393    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734002    1.503395   14.209960    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017032    3.718971   14.202301    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306277    4.479865   16.300117    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982940    2.291590   16.417415    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731415    4.450444   16.356287    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440604    2.256433   16.333285    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730968    5.932957   14.215726    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016721    8.174719   14.193279    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299207    5.945235   14.202538    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582510    8.178545   14.193059    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586108    6.711113   16.291120    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289546    8.945357   16.298810    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014590    6.710180   16.285514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281786    1.506438   14.219998    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581286    3.719877   14.192617    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147361    4.480521   16.270845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579373    2.249818   16.287241    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162778    5.949545   14.191416    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445960    8.174999   14.187683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726925    8.926263   16.277527    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440363    6.701093   16.284959    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157438    8.931585   16.277899    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292117    1.239757   20.079351    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196098    2.113802   19.048782    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864493    2.091493   20.840098    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001786    4.075730   19.562548    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046108    3.543888   17.835230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788505    3.550763   20.056743    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998370    4.724970   19.045250    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519275    1.261039   20.749663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332249    3.212092   19.977192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430565    5.805349   20.832794    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688072    6.499236   20.951558    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814532    8.669641   20.059840    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000193    8.747931   19.023106    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607512    7.839625   20.430540    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969413    8.467819   18.993049    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662931    5.540555   20.243371    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524396    7.096424   20.532276    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498711    2.127355   19.992785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.987136    3.976682   19.336486    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092493    8.665053   19.956586    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883179    2.156701   21.020971    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023990    6.662141   21.060049    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830314    8.685966   19.996377    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300004    4.422063   19.940186    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002084    6.269620   20.827486    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:53:19  -5.56   +inf  -266.016023    3             
iter:   2  16:54:22  -5.16  -3.58  -266.015233    2             
iter:   3  16:55:25  -6.03  -3.67  -266.013907    2             
iter:   4  16:56:28  -7.19  -4.66  -266.013882    2             
iter:   5  16:57:32  -8.31  -4.98  -266.013872    2             

Converged after 5 iterations.

Dipole moment: (36.094714, 25.063707, -0.689749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.801729
Potential:     +463.334124
External:        +0.000000
XC:            -122.203314
Entropy (-ST):   -0.550011
Local:          +10.932053
--------------------------
Free energy:   -266.288878
Extrapolated:  -266.013872

Fermi level: -2.88493

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15956    0.23493
  0   295     -3.06929    0.21584
  0   296     -3.03919    0.20596
  0   297     -2.91447    0.14333

  1   294     -3.24459    0.24333
  1   295     -3.15977    0.23496
  1   296     -3.11806    0.22786
  1   297     -2.99666    0.18837



Forces in eV/Ang:
  0 Cu   -0.00246    0.00591    0.04326
  1 Cu    0.00443   -0.00376    0.04832
  2 Cu   -0.00390   -0.00340    0.04362
  3 Cu    0.00160   -0.00331    0.05039
  4 Cu    0.00012   -0.00006    0.00289
  5 Cu    0.00518    0.02591   -0.01823
  6 Cu   -0.00236   -0.00465   -0.01272
  7 Cu    0.00271    0.02348    0.00169
  8 Cu   -0.00081    0.00004   -0.00123
  9 Cu    0.00008    0.00014    0.00046
 10 Cu   -0.00045    0.00030    0.00006
 11 Cu   -0.00116   -0.00018   -0.00201
 12 Cu   -0.00273   -0.00097    0.00350
 13 Cu   -0.00120    0.00200    0.00374
 14 Cu    0.00181   -0.00097    0.00376
 15 Cu   -0.00265   -0.00224   -0.00445
 16 Cu   -0.00244    0.00364    0.04837
 17 Cu    0.00342    0.00681    0.03850
 18 Cu   -0.00046    0.00328    0.04699
 19 Cu    0.00504   -0.00169    0.04270
 20 Cu   -0.00468   -0.00043   -0.01291
 21 Cu   -0.00884    0.02415   -0.00755
 22 Cu   -0.00944    0.01874   -0.01168
 23 Cu   -0.00082   -0.00077   -0.00079
 24 Cu   -0.00073   -0.00055   -0.00061
 25 Cu   -0.00034   -0.00060   -0.00140
 26 Cu   -0.00060   -0.00048   -0.00114
 27 Cu   -0.00029   -0.00057    0.00014
 28 Cu   -0.00142   -0.00036    0.00031
 29 Cu   -0.00094   -0.00038    0.00065
 30 Cu    0.00800    0.00162    0.04585
 31 Cu   -0.00412   -0.00721    0.03273
 32 Cu   -0.01637    0.03366    0.05373
 33 Cu   -0.00539    0.01677   -0.02893
 34 Cu   -0.00090   -0.00007   -0.00152
 35 Cu   -0.00031    0.00004   -0.00153
 36 Cu    0.00003   -0.00044   -0.00049
 37 Cu   -0.00034   -0.00036    0.00191
 38 Cu    0.00480    0.00897    0.04138
 39 Cu   -0.00690    0.00035    0.04356
 40 Cu   -0.00732    0.01420   -0.02686
 41 Cu    0.00378   -0.01758    0.00219
 42 Cu    0.01385    0.01940   -0.02427
 43 Cu   -0.00010   -0.00077   -0.00090
 44 Cu   -0.00020   -0.00055   -0.00046
 45 Cu   -0.00090    0.00037   -0.00102
 46 Cu   -0.00095   -0.00118    0.00014
 47 Cu   -0.00073   -0.00099   -0.00027
 48 H     0.00140   -0.00364    0.00058
 49 H     0.00217   -0.00170    0.00190
 50 H     0.00418   -0.00534   -0.00207
 51 H     0.00985   -0.00371    0.00497
 52 H     0.02766    0.00244   -0.00734
 53 H     0.00659   -0.00028   -0.00018
 54 H     0.00948   -0.00440   -0.00219
 55 H     0.00376   -0.00236   -0.00359
 56 H     0.01250    0.00086    0.00048
 57 H     0.00182   -0.00896   -0.00477
 58 H    -0.00109   -0.01259   -0.00012
 59 H     0.00032   -0.00390    0.00212
 60 H    -0.00099   -0.00355    0.00559
 61 H     0.00197   -0.00712    0.00139
 62 H    -0.00091   -0.00557    0.00193
 63 H     0.00620   -0.00613    0.00316
 64 H     0.00188   -0.01012    0.00090
 65 O     0.00442   -0.00501   -0.00202
 66 O     0.03978   -0.01150   -0.01109
 67 O     0.00042   -0.01090    0.00064
 68 O     0.01065   -0.01093    0.00188
 69 O     0.00376   -0.02101    0.00067
 70 O     0.00550   -0.00760   -0.00824
 71 O     0.01775   -0.01314   -0.00928
 72 O     0.00125   -0.02730   -0.00647

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169292    1.504473   14.202988    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448007    3.721475   14.196395    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733999    1.503397   14.209958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017025    3.718970   14.202289    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306262    4.479857   16.300130    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982933    2.291601   16.417426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731423    4.450436   16.356296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440589    2.256423   16.333252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730963    5.932953   14.215718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016716    8.174716   14.193273    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299205    5.945231   14.202529    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582507    8.178542   14.193051    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586107    6.711107   16.291114    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289538    8.945356   16.298807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014585    6.710175   16.285514    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281782    1.506438   14.219987    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581285    3.719877   14.192609    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147363    4.480516   16.270835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579372    2.249818   16.287245    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162778    5.949540   14.191410    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445959    8.174996   14.187678    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726920    8.926266   16.277525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440357    6.701083   16.284956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157434    8.931581   16.277893    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292123    1.239739   20.079354    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196111    2.113793   19.048791    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864515    2.091467   20.840082    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001826    4.075707   19.562570    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046257    3.543929   17.835248    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788543    3.550763   20.056742    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998423    4.724947   19.045236    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519295    1.261033   20.749640    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332320    3.212087   19.977192    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430575    5.805299   20.832767    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688069    6.499164   20.951557    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814534    8.669619   20.059849    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000185    8.747911   19.023139    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607525    7.839587   20.430546    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969410    8.467789   18.993060    ( 0.0000,  0.0000,  0.0000)
  63 H      4.662965    5.540527   20.243385    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524408    7.096367   20.532280    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498730    2.127326   19.992779    ( 0.0000,  0.0000,  0.0000)
  66 O      3.987357    3.976617   19.336436    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092494    8.664994   19.956589    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883234    2.156649   21.020970    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023968    6.662023   21.060053    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830335    8.685933   19.996329    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300104    4.421994   19.940138    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002087    6.269479   20.827452    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:00:14  -6.91   +inf  -266.013918    2             
iter:   2  17:01:17  -7.96  -4.89  -266.013904    2             
iter:   3  17:02:20  -8.11  -5.02  -266.013904    2             

Converged after 3 iterations.

Dipole moment: (36.092656, 25.063367, -0.689698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.842685
Potential:     +463.372001
External:        +0.000000
XC:            -122.200857
Entropy (-ST):   -0.550010
Local:          +10.932642
--------------------------
Free energy:   -266.288909
Extrapolated:  -266.013904

Fermi level: -2.88474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15940    0.23493
  0   295     -3.06910    0.21584
  0   296     -3.03902    0.20597
  0   297     -2.91428    0.14333

  1   294     -3.24443    0.24333
  1   295     -3.15957    0.23495
  1   296     -3.11787    0.22786
  1   297     -2.99650    0.18839



Forces in eV/Ang:
  0 Cu   -0.00231    0.00618    0.04353
  1 Cu    0.00498   -0.00320    0.04856
  2 Cu   -0.00443   -0.00312    0.04398
  3 Cu    0.00120   -0.00275    0.05049
  4 Cu    0.00049    0.00009    0.00321
  5 Cu    0.00468    0.02624   -0.01775
  6 Cu   -0.00186   -0.00448   -0.01232
  7 Cu    0.00360    0.02383    0.00242
  8 Cu   -0.00203    0.00005   -0.00114
  9 Cu   -0.00041    0.00013    0.00032
 10 Cu    0.00031    0.00037   -0.00012
 11 Cu    0.00013   -0.00020   -0.00165
 12 Cu   -0.00229   -0.00087    0.00297
 13 Cu    0.00006    0.00175    0.00323
 14 Cu    0.00252   -0.00064    0.00280
 15 Cu   -0.00297   -0.00230   -0.00503
 16 Cu   -0.00203    0.00337    0.04873
 17 Cu    0.00328    0.00628    0.03891
 18 Cu   -0.00034    0.00298    0.04709
 19 Cu    0.00559   -0.00220    0.04300
 20 Cu   -0.00419   -0.00057   -0.01201
 21 Cu   -0.00794    0.02381   -0.00708
 22 Cu   -0.00981    0.01840   -0.01128
 23 Cu   -0.00007   -0.00089   -0.00083
 24 Cu    0.00063   -0.00050   -0.00055
 25 Cu    0.00018   -0.00067   -0.00100
 26 Cu   -0.00129   -0.00047   -0.00083
 27 Cu   -0.00111   -0.00074   -0.00040
 28 Cu   -0.00122   -0.00027    0.00022
 29 Cu    0.00014   -0.00037    0.00119
 30 Cu    0.00839    0.00194    0.04634
 31 Cu   -0.00427   -0.00667    0.03307
 32 Cu   -0.01676    0.03399    0.05443
 33 Cu   -0.00625    0.01692   -0.02875
 34 Cu   -0.00034   -0.00006   -0.00119
 35 Cu   -0.00109   -0.00001   -0.00112
 36 Cu   -0.00131   -0.00046   -0.00132
 37 Cu   -0.00122   -0.00015    0.00101
 38 Cu    0.00425    0.00866    0.04156
 39 Cu   -0.00731   -0.00019    0.04374
 40 Cu   -0.00821    0.01401   -0.02612
 41 Cu    0.00415   -0.01778    0.00278
 42 Cu    0.01335    0.01905   -0.02404
 43 Cu   -0.00135   -0.00074   -0.00076
 44 Cu   -0.00079   -0.00051   -0.00074
 45 Cu   -0.00001    0.00021    0.00066
 46 Cu   -0.00117   -0.00109    0.00045
 47 Cu   -0.00172   -0.00099   -0.00034
 48 H     0.00140   -0.00381    0.00047
 49 H     0.00192   -0.00171    0.00128
 50 H     0.00532   -0.00543   -0.00247
 51 H     0.01542   -0.00403    0.00388
 52 H     0.02831    0.00239   -0.00715
 53 H     0.00644   -0.00110   -0.00019
 54 H     0.00971   -0.00447   -0.00255
 55 H     0.00413   -0.00253   -0.00390
 56 H     0.01440   -0.00060    0.00158
 57 H     0.00253   -0.01100   -0.00534
 58 H    -0.00004   -0.01362   -0.00022
 59 H     0.00145   -0.00407    0.00153
 60 H    -0.00044   -0.00346    0.00194
 61 H     0.00220   -0.00748    0.00110
 62 H    -0.00102   -0.00598    0.00137
 63 H     0.00496   -0.01018    0.00020
 64 H     0.00307   -0.01312    0.00127
 65 O     0.00347   -0.00482   -0.00170
 66 O     0.03813   -0.00881   -0.00713
 67 O     0.00114   -0.01181    0.00057
 68 O     0.01068   -0.00985    0.00181
 69 O     0.00326   -0.02229    0.00073
 70 O     0.00455   -0.00773   -0.00783
 71 O     0.02038   -0.01356   -0.00967
 72 O     0.00151   -0.02666   -0.00580

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169281    1.504473   14.202976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448006    3.721476   14.196397    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733998    1.503401   14.209957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017020    3.718968   14.202273    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306239    4.479847   16.300152    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982927    2.291617   16.417445    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731439    4.450425   16.356311    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440564    2.256406   16.333205    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730958    5.932946   14.215708    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016715    8.174711   14.193266    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299204    5.945225   14.202518    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582500    8.178538   14.193041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586102    6.711099   16.291107    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289528    8.945353   16.298806    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014580    6.710169   16.285518    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281777    1.506437   14.219974    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581280    3.719877   14.192598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147360    4.480509   16.270822    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579366    2.249818   16.287252    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162773    5.949533   14.191402    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445955    8.174991   14.187671    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726915    8.926270   16.277526    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440348    6.701071   16.284954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157424    8.931573   16.277888    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292132    1.239711   20.079359    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196130    2.113779   19.048803    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864551    2.091428   20.840057    ( 0.0000,  0.0000,  0.0000)
  51 H      3.001912    4.075671   19.562598    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046483    3.543989   17.835269    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788600    3.550758   20.056740    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998505    4.724911   19.045215    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519325    1.261019   20.749604    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332433    3.212073   19.977196    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430592    5.805217   20.832724    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688065    6.499053   20.951555    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814542    8.669587   20.059862    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000176    8.747881   19.023175    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607545    7.839528   20.430555    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969403    8.467743   18.993074    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663014    5.540469   20.243396    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524428    7.096273   20.532288    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498758    2.127284   19.992768    ( 0.0000,  0.0000,  0.0000)
  66 O      3.987681    3.976522   19.336359    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092499    8.664903   19.956593    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883317    2.156572   21.020969    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023938    6.661842   21.060059    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830369    8.685877   19.996260    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300265    4.421885   19.940063    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002094    6.269264   20.827403    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:07:25  -6.02   +inf  -266.014240    2             
iter:   2  17:08:28  -6.06  -4.05  -266.014188    2             
iter:   3  17:09:31  -6.96  -4.09  -266.013967    2             
iter:   4  17:10:34  -7.05  -4.86  -266.013947    2             
iter:   5  17:11:37  -8.34  -5.20  -266.013945    2             

Converged after 5 iterations.

Dipole moment: (36.091728, 25.062463, -0.689622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.772581
Potential:     +463.309904
External:        +0.000000
XC:            -122.208905
Entropy (-ST):   -0.550008
Local:          +10.932641
--------------------------
Free energy:   -266.288949
Extrapolated:  -266.013945

Fermi level: -2.88467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15931    0.23493
  0   295     -3.06904    0.21585
  0   296     -3.03895    0.20597
  0   297     -2.91422    0.14333

  1   294     -3.24432    0.24333
  1   295     -3.15952    0.23496
  1   296     -3.11781    0.22786
  1   297     -2.99642    0.18838



Forces in eV/Ang:
  0 Cu   -0.00246    0.00599    0.04364
  1 Cu    0.00453   -0.00358    0.04862
  2 Cu   -0.00400   -0.00332    0.04398
  3 Cu    0.00151   -0.00314    0.05066
  4 Cu    0.00019   -0.00003    0.00287
  5 Cu    0.00505    0.02600   -0.01813
  6 Cu   -0.00223   -0.00461   -0.01267
  7 Cu    0.00293    0.02358    0.00191
  8 Cu   -0.00114   -0.00019   -0.00096
  9 Cu   -0.00001    0.00013    0.00053
 10 Cu   -0.00019    0.00004    0.00027
 11 Cu   -0.00076   -0.00020   -0.00152
 12 Cu   -0.00240   -0.00072    0.00333
 13 Cu   -0.00081    0.00147    0.00355
 14 Cu    0.00154   -0.00057    0.00349
 15 Cu   -0.00273   -0.00231   -0.00411
 16 Cu   -0.00235    0.00357    0.04872
 17 Cu    0.00341    0.00666    0.03884
 18 Cu   -0.00046    0.00320    0.04726
 19 Cu    0.00514   -0.00185    0.04307
 20 Cu   -0.00455   -0.00048   -0.01269
 21 Cu   -0.00857    0.02404   -0.00748
 22 Cu   -0.00953    0.01863   -0.01166
 23 Cu   -0.00055   -0.00052   -0.00046
 24 Cu   -0.00038   -0.00053   -0.00007
 25 Cu   -0.00026   -0.00044   -0.00087
 26 Cu   -0.00079   -0.00044   -0.00053
 27 Cu   -0.00053   -0.00037    0.00032
 28 Cu   -0.00121   -0.00046    0.00061
 29 Cu   -0.00061   -0.00016    0.00100
 30 Cu    0.00809    0.00172    0.04625
 31 Cu   -0.00412   -0.00706    0.03309
 32 Cu   -0.01646    0.03374    0.05384
 33 Cu   -0.00559    0.01682   -0.02898
 34 Cu   -0.00073   -0.00026   -0.00102
 35 Cu   -0.00059    0.00000   -0.00117
 36 Cu   -0.00024   -0.00036   -0.00038
 37 Cu   -0.00055   -0.00054    0.00182
 38 Cu    0.00471    0.00888    0.04169
 39 Cu   -0.00699    0.00019    0.04388
 40 Cu   -0.00758    0.01414   -0.02671
 41 Cu    0.00386   -0.01763    0.00229
 42 Cu    0.01370    0.01928   -0.02428
 43 Cu   -0.00043   -0.00052   -0.00059
 44 Cu   -0.00026   -0.00052   -0.00010
 45 Cu   -0.00065    0.00020   -0.00018
 46 Cu   -0.00099   -0.00101    0.00055
 47 Cu   -0.00107   -0.00109    0.00015
 48 H     0.00163   -0.00420    0.00044
 49 H     0.00188   -0.00196    0.00048
 50 H     0.00702   -0.00607   -0.00270
 51 H     0.02432   -0.00484    0.00110
 52 H     0.02823    0.00238   -0.00629
 53 H     0.00643   -0.00220   -0.00030
 54 H     0.01004   -0.00463   -0.00285
 55 H     0.00400   -0.00375   -0.00406
 56 H     0.01537   -0.00207    0.00177
 57 H     0.00380   -0.01373   -0.00594
 58 H     0.00082   -0.01380   -0.00007
 59 H     0.00241   -0.00424    0.00150
 60 H     0.00032   -0.00327   -0.00281
 61 H     0.00213   -0.00785    0.00124
 62 H    -0.00114   -0.00631    0.00060
 63 H     0.00253   -0.01529   -0.00421
 64 H     0.00440   -0.01540    0.00217
 65 O     0.00429   -0.00461   -0.00067
 66 O     0.02473   -0.00724   -0.00910
 67 O     0.00131   -0.01125    0.00205
 68 O     0.00831   -0.01029    0.00345
 69 O    -0.00027   -0.01812    0.00160
 70 O     0.00213   -0.00865   -0.00030
 71 O     0.02106   -0.01262   -0.00960
 72 O     0.00238   -0.01472   -0.00105

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169266    1.504473   14.202962    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448005    3.721477   14.196401    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733996    1.503404   14.209957    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017012    3.718965   14.202254    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306210    4.479835   16.300185    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982919    2.291635   16.417474    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731458    4.450413   16.356335    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440532    2.256382   16.333146    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730952    5.932939   14.215697    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016712    8.174705   14.193260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299202    5.945218   14.202504    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582491    8.178533   14.193031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586096    6.711089   16.291103    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289514    8.945349   16.298808    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014573    6.710162   16.285525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281770    1.506435   14.219957    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581274    3.719878   14.192583    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147357    4.480502   16.270809    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579359    2.249815   16.287266    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162768    5.949525   14.191393    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445951    8.174985   14.187665    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726909    8.926275   16.277527    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440337    6.701057   16.284955    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157411    8.931562   16.277884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292146    1.239670   20.079365    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196155    2.113760   19.048815    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864609    2.091373   20.840023    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002075    4.075619   19.562623    ( 0.0000,  0.0000,  0.0000)
  52 H      4.046788    3.544062   17.835292    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788674    3.550745   20.056736    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998615    4.724861   19.045185    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519366    1.260995   20.749556    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332592    3.212048   19.977204    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430621    5.805093   20.832664    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688066    6.498903   20.951553    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814557    8.669542   20.059880    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000170    8.747843   19.023197    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607571    7.839448   20.430567    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969394    8.467680   18.993088    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663068    5.540364   20.243390    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524461    7.096133   20.532302    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498798    2.127230   19.992756    ( 0.0000,  0.0000,  0.0000)
  66 O      3.988060    3.976405   19.336252    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092509    8.664780   19.956605    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883420    2.156468   21.020977    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023912    6.661613   21.060071    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830408    8.685797   19.996197    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300487    4.421741   19.939959    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002108    6.269018   20.827356    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:14:19  -6.60   +inf  -266.014093    2             
iter:   2  17:15:22  -6.33  -4.15  -266.014121    2             
iter:   3  17:16:25  -7.22  -4.23  -266.013994    2             
iter:   4  17:17:29  -8.38  -5.11  -266.013996    2             

Converged after 4 iterations.

Dipole moment: (36.090798, 25.061532, -0.689130) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.816029
Potential:     +463.350676
External:        +0.000000
XC:            -122.206033
Entropy (-ST):   -0.550007
Local:          +10.932394
--------------------------
Free energy:   -266.289000
Extrapolated:  -266.013996

Fermi level: -2.88449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15910    0.23492
  0   295     -3.06887    0.21585
  0   296     -3.03880    0.20598
  0   297     -2.91404    0.14334

  1   294     -3.24414    0.24333
  1   295     -3.15932    0.23495
  1   296     -3.11762    0.22786
  1   297     -2.99622    0.18837



Forces in eV/Ang:
  0 Cu   -0.00242    0.00597    0.04314
  1 Cu    0.00461   -0.00359    0.04813
  2 Cu   -0.00407   -0.00333    0.04353
  3 Cu    0.00147   -0.00314    0.05019
  4 Cu    0.00020   -0.00000    0.00305
  5 Cu    0.00504    0.02600   -0.01804
  6 Cu   -0.00221   -0.00461   -0.01263
  7 Cu    0.00293    0.02355    0.00196
  8 Cu   -0.00110    0.00009   -0.00161
  9 Cu   -0.00008    0.00013   -0.00009
 10 Cu   -0.00027    0.00035   -0.00065
 11 Cu   -0.00070   -0.00014   -0.00204
 12 Cu   -0.00230   -0.00096    0.00226
 13 Cu   -0.00069    0.00180    0.00253
 14 Cu    0.00161   -0.00060    0.00170
 15 Cu   -0.00263   -0.00201   -0.00540
 16 Cu   -0.00230    0.00356    0.04823
 17 Cu    0.00338    0.00664    0.03838
 18 Cu   -0.00043    0.00319    0.04680
 19 Cu    0.00521   -0.00185    0.04258
 20 Cu   -0.00456   -0.00049   -0.01262
 21 Cu   -0.00861    0.02408   -0.00738
 22 Cu   -0.00954    0.01867   -0.01157
 23 Cu   -0.00057   -0.00083   -0.00121
 24 Cu   -0.00033   -0.00053   -0.00123
 25 Cu   -0.00021   -0.00069   -0.00150
 26 Cu   -0.00069   -0.00046   -0.00157
 27 Cu   -0.00054   -0.00086   -0.00102
 28 Cu   -0.00129   -0.00015   -0.00059
 29 Cu   -0.00067   -0.00053    0.00004
 30 Cu    0.00813    0.00171    0.04578
 31 Cu   -0.00416   -0.00703    0.03257
 32 Cu   -0.01650    0.03374    0.05394
 33 Cu   -0.00562    0.01684   -0.02883
 34 Cu   -0.00062    0.00001   -0.00170
 35 Cu   -0.00052    0.00000   -0.00143
 36 Cu   -0.00051   -0.00056   -0.00179
 37 Cu   -0.00061   -0.00009    0.00033
 38 Cu    0.00462    0.00888    0.04119
 39 Cu   -0.00703    0.00018    0.04342
 40 Cu   -0.00757    0.01412   -0.02659
 41 Cu    0.00389   -0.01766    0.00237
 42 Cu    0.01370    0.01929   -0.02414
 43 Cu   -0.00043   -0.00070   -0.00131
 44 Cu   -0.00045   -0.00048   -0.00121
 45 Cu   -0.00063    0.00023   -0.00087
 46 Cu   -0.00087   -0.00122   -0.00054
 47 Cu   -0.00095   -0.00084   -0.00118
 48 H     0.00177   -0.00457    0.00037
 49 H     0.00174   -0.00208   -0.00024
 50 H     0.00844   -0.00657   -0.00300
 51 H     0.03187   -0.00533   -0.00116
 52 H     0.02869    0.00225   -0.00598
 53 H     0.00647   -0.00330   -0.00047
 54 H     0.01041   -0.00488   -0.00324
 55 H     0.00425   -0.00471   -0.00433
 56 H     0.01733   -0.00400    0.00256
 57 H     0.00461   -0.01625   -0.00646
 58 H     0.00169   -0.01479   -0.00000
 59 H     0.00364   -0.00454    0.00118
 60 H     0.00088   -0.00323   -0.00651
 61 H     0.00228   -0.00831    0.00114
 62 H    -0.00122   -0.00678    0.00030
 63 H     0.00096   -0.01962   -0.00771
 64 H     0.00566   -0.01812    0.00280
 65 O     0.00405   -0.00370    0.00005
 66 O     0.01538   -0.00369   -0.00532
 67 O     0.00186   -0.01155    0.00272
 68 O     0.00706   -0.00865    0.00369
 69 O    -0.00243   -0.01722    0.00224
 70 O     0.00031   -0.00931    0.00391
 71 O     0.02308   -0.01276   -0.01001
 72 O     0.00337   -0.00841    0.00209

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169248    1.504472   14.202943    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448004    3.721479   14.196404    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733993    1.503407   14.209954    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017002    3.718962   14.202228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306175    4.479820   16.300223    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982910    2.291658   16.417508    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731482    4.450399   16.356361    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440492    2.256352   16.333072    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730944    5.932929   14.215682    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016708    8.174697   14.193249    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299199    5.945209   14.202487    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582480    8.178526   14.193015    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586088    6.711077   16.291095    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289496    8.945345   16.298807    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014564    6.710154   16.285532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281762    1.506434   14.219935    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581266    3.719878   14.192565    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147352    4.480493   16.270792    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579349    2.249813   16.287280    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162761    5.949515   14.191380    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445946    8.174978   14.187654    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726900    8.926280   16.277525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440323    6.701039   16.284955    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157395    8.931549   16.277876    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292165    1.239616   20.079372    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196185    2.113736   19.048825    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864693    2.091299   20.839978    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002341    4.075550   19.562637    ( 0.0000,  0.0000,  0.0000)
  52 H      4.047169    3.544150   17.835317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788767    3.550721   20.056730    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998754    4.724798   19.045145    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519417    1.260956   20.749494    ( 0.0000,  0.0000,  0.0000)
  56 H      4.332802    3.212004   19.977220    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430664    5.804920   20.832586    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688073    6.498712   20.951552    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814585    8.669485   20.059900    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000167    8.747796   19.023193    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607603    7.839345   20.430581    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969381    8.467598   18.993102    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663121    5.540197   20.243353    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524513    7.095940   20.532326    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498848    2.127167   19.992745    ( 0.0000,  0.0000,  0.0000)
  66 O      3.988458    3.976280   19.336128    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092524    8.664626   19.956626    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883539    2.156345   21.020992    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023897    6.661341   21.060091    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830444    8.685690   19.996156    ( 0.0000,  0.0000,  0.0000)
  71 O      1.300776    4.421562   19.939827    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002132    6.268765   20.827322    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:21:14  -6.43   +inf  -266.014284    2             
iter:   2  17:22:17  -6.16  -4.07  -266.014162    2             
iter:   3  17:23:21  -7.03  -4.14  -266.014056    2             
iter:   4  17:24:24  -8.19  -5.09  -266.014059    2             

Converged after 4 iterations.

Dipole moment: (36.090972, 25.060207, -0.689244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.751744
Potential:     +463.293474
External:        +0.000000
XC:            -122.212632
Entropy (-ST):   -0.550006
Local:          +10.931846
--------------------------
Free energy:   -266.289063
Extrapolated:  -266.014059

Fermi level: -2.88438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15901    0.23493
  0   295     -3.06876    0.21585
  0   296     -3.03869    0.20598
  0   297     -2.91394    0.14334

  1   294     -3.24400    0.24333
  1   295     -3.15924    0.23496
  1   296     -3.11753    0.22786
  1   297     -2.99613    0.18838



Forces in eV/Ang:
  0 Cu   -0.00243    0.00598    0.04358
  1 Cu    0.00457   -0.00359    0.04858
  2 Cu   -0.00403   -0.00331    0.04394
  3 Cu    0.00151   -0.00313    0.05063
  4 Cu    0.00020   -0.00004    0.00270
  5 Cu    0.00505    0.02598   -0.01824
  6 Cu   -0.00223   -0.00463   -0.01290
  7 Cu    0.00293    0.02355    0.00177
  8 Cu   -0.00113   -0.00030   -0.00099
  9 Cu   -0.00003    0.00009    0.00028
 10 Cu   -0.00019   -0.00008    0.00008
 11 Cu   -0.00063   -0.00019   -0.00137
 12 Cu   -0.00217   -0.00064    0.00293
 13 Cu   -0.00056    0.00111    0.00303
 14 Cu    0.00122   -0.00016    0.00251
 15 Cu   -0.00267   -0.00238   -0.00421
 16 Cu   -0.00234    0.00356    0.04872
 17 Cu    0.00338    0.00665    0.03881
 18 Cu   -0.00043    0.00320    0.04723
 19 Cu    0.00518   -0.00185    0.04301
 20 Cu   -0.00456   -0.00048   -0.01286
 21 Cu   -0.00857    0.02407   -0.00766
 22 Cu   -0.00957    0.01866   -0.01189
 23 Cu   -0.00048   -0.00037   -0.00046
 24 Cu   -0.00039   -0.00052   -0.00016
 25 Cu   -0.00026   -0.00037   -0.00078
 26 Cu   -0.00071   -0.00040   -0.00053
 27 Cu   -0.00059   -0.00028    0.00006
 28 Cu   -0.00107   -0.00041    0.00031
 29 Cu   -0.00057   -0.00007    0.00073
 30 Cu    0.00810    0.00172    0.04620
 31 Cu   -0.00416   -0.00706    0.03311
 32 Cu   -0.01651    0.03371    0.05363
 33 Cu   -0.00563    0.01684   -0.02914
 34 Cu   -0.00060   -0.00034   -0.00096
 35 Cu   -0.00061   -0.00005   -0.00106
 36 Cu   -0.00038   -0.00033   -0.00052
 37 Cu   -0.00063   -0.00062    0.00135
 38 Cu    0.00467    0.00888    0.04166
 39 Cu   -0.00699    0.00020    0.04384
 40 Cu   -0.00761    0.01414   -0.02684
 41 Cu    0.00389   -0.01763    0.00215
 42 Cu    0.01369    0.01928   -0.02442
 43 Cu   -0.00044   -0.00032   -0.00068
 44 Cu   -0.00032   -0.00044   -0.00017
 45 Cu   -0.00064    0.00005   -0.00036
 46 Cu   -0.00087   -0.00084    0.00039
 47 Cu   -0.00109   -0.00108   -0.00009
 48 H     0.00199   -0.00500    0.00030
 49 H     0.00180   -0.00236   -0.00089
 50 H     0.00975   -0.00728   -0.00323
 51 H     0.03775   -0.00571   -0.00350
 52 H     0.02884    0.00226   -0.00492
 53 H     0.00696   -0.00424   -0.00077
 54 H     0.01109   -0.00519   -0.00366
 55 H     0.00427   -0.00607   -0.00460
 56 H     0.01837   -0.00502    0.00231
 57 H     0.00511   -0.01812   -0.00685
 58 H     0.00195   -0.01559    0.00004
 59 H     0.00409   -0.00493    0.00118
 60 H     0.00109   -0.00336   -0.00856
 61 H     0.00228   -0.00891    0.00117
 62 H    -0.00131   -0.00727    0.00007
 63 H    -0.00018   -0.02232   -0.01019
 64 H     0.00607   -0.01898    0.00309
 65 O     0.00423   -0.00331    0.00082
 66 O     0.00396   -0.00116   -0.00637
 67 O     0.00219   -0.01174    0.00328
 68 O     0.00520   -0.00822    0.00448
 69 O    -0.00514   -0.01510    0.00284
 70 O    -0.00194   -0.00999    0.00873
 71 O     0.02426   -0.01242   -0.01041
 72 O     0.00384    0.00057    0.00557

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169228    1.504471   14.202922    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448002    3.721481   14.196408    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733989    1.503411   14.209952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016990    3.718959   14.202200    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306134    4.479803   16.300270    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982899    2.291683   16.417550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731508    4.450386   16.356393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440446    2.256315   16.332988    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730935    5.932919   14.215666    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016702    8.174688   14.193239    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299196    5.945199   14.202468    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582467    8.178518   14.192999    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586079    6.711065   16.291089    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289477    8.945339   16.298808    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014554    6.710146   16.285541    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281753    1.506430   14.219912    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581257    3.719878   14.192544    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147347    4.480483   16.270775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579338    2.249808   16.287298    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162754    5.949504   14.191366    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445939    8.174969   14.187645    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726890    8.926285   16.277522    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440307    6.701019   16.284956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157377    8.931532   16.277868    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292190    1.239548   20.079380    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196219    2.113705   19.048829    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864806    2.091206   20.839925    ( 0.0000,  0.0000,  0.0000)
  51 H      3.002726    4.075465   19.562633    ( 0.0000,  0.0000,  0.0000)
  52 H      4.047625    3.544246   17.835339    ( 0.0000,  0.0000,  0.0000)
  53 H      0.788878    3.550682   20.056722    ( 0.0000,  0.0000,  0.0000)
  54 H      0.998924    4.724721   19.045094    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519479    1.260898   20.749419    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333064    3.211940   19.977242    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430724    5.804692   20.832488    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688087    6.498478   20.951550    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814626    8.669414   20.059922    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000170    8.747741   19.023155    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607641    7.839218   20.430599    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969364    8.467495   18.993115    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663168    5.539961   20.243280    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524583    7.095693   20.532358    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498909    2.127098   19.992739    ( 0.0000,  0.0000,  0.0000)
  66 O      3.988831    3.976159   19.335988    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092547    8.664441   19.956657    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883665    2.156204   21.021020    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023904    6.661036   21.060120    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830469    8.685555   19.996153    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301132    4.421352   19.939667    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002167    6.268540   20.827314    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:11  -6.74   +inf  -266.014160    2             
iter:   2  17:29:14  -6.75  -4.36  -266.014187    2             
iter:   3  17:30:17  -7.62  -4.43  -266.014135    2             

Converged after 3 iterations.

Dipole moment: (36.092972, 25.058773, -0.688895) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.900497
Potential:     +463.428769
External:        +0.000000
XC:            -122.198152
Entropy (-ST):   -0.550014
Local:          +10.930752
--------------------------
Free energy:   -266.289142
Extrapolated:  -266.014135

Fermi level: -2.88438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15910    0.23494
  0   295     -3.06877    0.21585
  0   296     -3.03869    0.20598
  0   297     -2.91395    0.14335

  1   294     -3.24401    0.24333
  1   295     -3.15924    0.23496
  1   296     -3.11754    0.22787
  1   297     -2.99609    0.18836



Forces in eV/Ang:
  0 Cu   -0.00245    0.00597    0.04261
  1 Cu    0.00459   -0.00357    0.04762
  2 Cu   -0.00403   -0.00333    0.04297
  3 Cu    0.00149   -0.00313    0.04969
  4 Cu    0.00013    0.00005    0.00303
  5 Cu    0.00505    0.02610   -0.01820
  6 Cu   -0.00226   -0.00457   -0.01274
  7 Cu    0.00285    0.02366    0.00174
  8 Cu   -0.00098    0.00032   -0.00117
  9 Cu   -0.00004    0.00005    0.00028
 10 Cu   -0.00035    0.00059   -0.00033
 11 Cu   -0.00071   -0.00015   -0.00113
 12 Cu   -0.00203   -0.00116    0.00238
 13 Cu   -0.00040    0.00168    0.00224
 14 Cu    0.00114   -0.00025    0.00094
 15 Cu   -0.00257   -0.00168   -0.00494
 16 Cu   -0.00230    0.00354    0.04771
 17 Cu    0.00340    0.00663    0.03781
 18 Cu   -0.00044    0.00318    0.04634
 19 Cu    0.00518   -0.00185    0.04204
 20 Cu   -0.00458   -0.00053   -0.01296
 21 Cu   -0.00868    0.02396   -0.00750
 22 Cu   -0.00950    0.01858   -0.01178
 23 Cu   -0.00054   -0.00104   -0.00071
 24 Cu   -0.00041   -0.00049   -0.00088
 25 Cu   -0.00025   -0.00100   -0.00091
 26 Cu   -0.00055   -0.00038   -0.00123
 27 Cu   -0.00059   -0.00130   -0.00050
 28 Cu   -0.00123    0.00018   -0.00017
 29 Cu   -0.00074   -0.00089    0.00036
 30 Cu    0.00812    0.00174    0.04520
 31 Cu   -0.00416   -0.00701    0.03205
 32 Cu   -0.01647    0.03382    0.05362
 33 Cu   -0.00554    0.01691   -0.02887
 34 Cu   -0.00049    0.00029   -0.00113
 35 Cu   -0.00048   -0.00009   -0.00062
 36 Cu   -0.00061   -0.00080   -0.00116
 37 Cu   -0.00069    0.00034    0.00061
 38 Cu    0.00464    0.00888    0.04064
 39 Cu   -0.00701    0.00019    0.04290
 40 Cu   -0.00755    0.01406   -0.02689
 41 Cu    0.00384   -0.01771    0.00205
 42 Cu    0.01372    0.01915   -0.02420
 43 Cu   -0.00034   -0.00091   -0.00092
 44 Cu   -0.00043   -0.00037   -0.00086
 45 Cu   -0.00066    0.00038   -0.00070
 46 Cu   -0.00064   -0.00148   -0.00018
 47 Cu   -0.00084   -0.00053   -0.00084
 48 H     0.00216   -0.00533    0.00029
 49 H     0.00200   -0.00252   -0.00110
 50 H     0.00982   -0.00787   -0.00317
 51 H     0.03821   -0.00555   -0.00467
 52 H     0.02905    0.00213   -0.00473
 53 H     0.00778   -0.00477   -0.00118
 54 H     0.01188   -0.00564   -0.00406
 55 H     0.00448   -0.00694   -0.00463
 56 H     0.01926   -0.00594    0.00227
 57 H     0.00472   -0.01864   -0.00683
 58 H     0.00134   -0.01663    0.00012
 59 H     0.00393   -0.00540    0.00141
 60 H     0.00070   -0.00374   -0.00724
 61 H     0.00231   -0.00949    0.00122
 62 H    -0.00130   -0.00771    0.00064
 63 H     0.00053   -0.02115   -0.00948
 64 H     0.00566   -0.01824    0.00303
 65 O     0.00397   -0.00227    0.00143
 66 O    -0.00484    0.00230   -0.00275
 67 O     0.00256   -0.01179    0.00371
 68 O     0.00362   -0.00571    0.00420
 69 O    -0.00630   -0.01462    0.00355
 70 O    -0.00315   -0.01022    0.01126
 71 O     0.02511   -0.01256   -0.01072
 72 O     0.00489    0.00480    0.00816

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169205    1.504470   14.202898    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448001    3.721482   14.196412    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733985    1.503416   14.209949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016977    3.718955   14.202171    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306088    4.479783   16.300321    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982889    2.291711   16.417596    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731536    4.450372   16.356424    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440393    2.256275   16.332891    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730925    5.932906   14.215648    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016696    8.174678   14.193227    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299192    5.945186   14.202447    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582454    8.178510   14.192980    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586069    6.711049   16.291081    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289454    8.945334   16.298808    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014541    6.710135   16.285551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281742    1.506429   14.219886    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581246    3.719877   14.192523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147340    4.480471   16.270755    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579325    2.249805   16.287317    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162745    5.949491   14.191349    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445932    8.174960   14.187633    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726879    8.926291   16.277517    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440291    6.700995   16.284957    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157357    8.931515   16.277859    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292221    1.239465   20.079388    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196259    2.113667   19.048829    ( 0.0000,  0.0000,  0.0000)
  50 H      5.864947    2.091090   20.839862    ( 0.0000,  0.0000,  0.0000)
  51 H      3.003230    4.075363   19.562607    ( 0.0000,  0.0000,  0.0000)
  52 H      4.048154    3.544351   17.835359    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789011    3.550628   20.056709    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999126    4.724628   19.045031    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519553    1.260818   20.749332    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333381    3.211854   19.977270    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430797    5.804410   20.832372    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688105    6.498199   20.951550    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814679    8.669329   20.059948    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000175    8.747675   19.023091    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607686    7.839066   20.430619    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969344    8.467372   18.993129    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663214    5.539663   20.243174    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524670    7.095395   20.532400    ( 0.0000,  0.0000,  0.0000)
  65 O      7.498981    2.127026   19.992740    ( 0.0000,  0.0000,  0.0000)
  66 O      3.989146    3.976055   19.335846    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092579    8.664227   19.956701    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883792    2.156055   21.021059    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023936    6.660701   21.060161    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830479    8.685392   19.996197    ( 0.0000,  0.0000,  0.0000)
  71 O      1.301558    4.421110   19.939478    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002219    6.268358   20.827341    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:35:22  -6.53   +inf  -266.014320    2             
iter:   2  17:36:25  -7.01  -4.48  -266.014249    2             
iter:   3  17:37:28  -7.67  -4.59  -266.014241    2             

Converged after 3 iterations.

Dipole moment: (36.097042, 25.056436, -0.689490) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.576379
Potential:     +463.135585
External:        +0.000000
XC:            -122.228287
Entropy (-ST):   -0.549994
Local:          +10.929837
--------------------------
Free energy:   -266.289238
Extrapolated:  -266.014241

Fermi level: -2.88403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15855    0.23491
  0   295     -3.06842    0.21585
  0   296     -3.03836    0.20599
  0   297     -2.91359    0.14334

  1   294     -3.24359    0.24332
  1   295     -3.15890    0.23496
  1   296     -3.11718    0.22786
  1   297     -2.99586    0.18842



Forces in eV/Ang:
  0 Cu   -0.00235    0.00592    0.04493
  1 Cu    0.00460   -0.00377    0.04978
  2 Cu   -0.00407   -0.00339    0.04520
  3 Cu    0.00159   -0.00328    0.05182
  4 Cu    0.00020   -0.00021    0.00282
  5 Cu    0.00510    0.02568   -0.01780
  6 Cu   -0.00231   -0.00479   -0.01281
  7 Cu    0.00289    0.02324    0.00210
  8 Cu   -0.00108   -0.00105   -0.00031
  9 Cu    0.00005    0.00007    0.00070
 10 Cu   -0.00023   -0.00077    0.00064
 11 Cu   -0.00064   -0.00019   -0.00052
 12 Cu   -0.00197   -0.00015    0.00365
 13 Cu   -0.00046    0.00005    0.00374
 14 Cu    0.00077    0.00050    0.00348
 15 Cu   -0.00254   -0.00303   -0.00299
 16 Cu   -0.00241    0.00364    0.04995
 17 Cu    0.00329    0.00681    0.04005
 18 Cu   -0.00034    0.00333    0.04842
 19 Cu    0.00520   -0.00173    0.04433
 20 Cu   -0.00459   -0.00034   -0.01262
 21 Cu   -0.00858    0.02435   -0.00753
 22 Cu   -0.00962    0.01893   -0.01182
 23 Cu   -0.00047    0.00034    0.00030
 24 Cu   -0.00051   -0.00052    0.00061
 25 Cu   -0.00030    0.00023   -0.00004
 26 Cu   -0.00054   -0.00033    0.00043
 27 Cu   -0.00058    0.00046    0.00104
 28 Cu   -0.00093   -0.00072    0.00126
 29 Cu   -0.00067    0.00061    0.00168
 30 Cu    0.00806    0.00164    0.04747
 31 Cu   -0.00428   -0.00724    0.03440
 32 Cu   -0.01657    0.03337    0.05381
 33 Cu   -0.00557    0.01671   -0.02894
 34 Cu   -0.00047   -0.00098   -0.00026
 35 Cu   -0.00062   -0.00012   -0.00045
 36 Cu   -0.00033    0.00010    0.00063
 37 Cu   -0.00070   -0.00136    0.00209
 38 Cu    0.00465    0.00901    0.04288
 39 Cu   -0.00693    0.00036    0.04514
 40 Cu   -0.00764    0.01429   -0.02645
 41 Cu    0.00391   -0.01750    0.00247
 42 Cu    0.01372    0.01952   -0.02414
 43 Cu   -0.00035    0.00044   -0.00000
 44 Cu   -0.00033   -0.00039    0.00074
 45 Cu   -0.00068   -0.00037    0.00072
 46 Cu   -0.00068   -0.00010    0.00142
 47 Cu   -0.00106   -0.00146    0.00096
 48 H     0.00228   -0.00554    0.00023
 49 H     0.00234   -0.00277   -0.00090
 50 H     0.00958   -0.00834   -0.00309
 51 H     0.03472   -0.00502   -0.00522
 52 H     0.02886    0.00230   -0.00320
 53 H     0.00894   -0.00480   -0.00165
 54 H     0.01269   -0.00595   -0.00432
 55 H     0.00430   -0.00819   -0.00485
 56 H     0.01834   -0.00396   -0.00016
 57 H     0.00370   -0.01763   -0.00648
 58 H    -0.00010   -0.01748   -0.00003
 59 H     0.00243   -0.00587    0.00169
 60 H    -0.00021   -0.00431   -0.00309
 61 H     0.00206   -0.01029    0.00134
 62 H    -0.00126   -0.00810    0.00114
 63 H     0.00226   -0.01718   -0.00663
 64 H     0.00332   -0.01418    0.00173
 65 O     0.00342   -0.00199    0.00166
 66 O    -0.00571    0.00220   -0.00669
 67 O     0.00244   -0.01135    0.00250
 68 O     0.00386   -0.00513    0.00409
 69 O    -0.00508   -0.01481    0.00304
 70 O    -0.00258   -0.00950    0.00904
 71 O     0.02268   -0.01164   -0.01013
 72 O     0.00406    0.00240    0.00699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169176    1.504464   14.202873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448000    3.721484   14.196420    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733979    1.503417   14.209949    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016961    3.718950   14.202139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306033    4.479763   16.300392    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982876    2.291739   16.417661    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731567    4.450362   16.356473    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440328    2.256219   16.332779    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730912    5.932895   14.215632    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016687    8.174665   14.193218    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299186    5.945175   14.202426    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582437    8.178500   14.192963    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586055    6.711034   16.291079    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289426    8.945325   16.298816    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014525    6.710127   16.285570    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281730    1.506422   14.219858    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581233    3.719876   14.192500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147331    4.480460   16.270738    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579308    2.249795   16.287347    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162735    5.949481   14.191333    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445923    8.174949   14.187625    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726863    8.926295   16.277516    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440270    6.700971   16.284965    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157331    8.931490   16.277854    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292263    1.239354   20.079397    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196311    2.113614   19.048823    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865139    2.090932   20.839782    ( 0.0000,  0.0000,  0.0000)
  51 H      3.003912    4.075235   19.562552    ( 0.0000,  0.0000,  0.0000)
  52 H      4.048831    3.544471   17.835369    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789190    3.550548   20.056688    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999394    4.724504   19.044946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519648    1.260695   20.749218    ( 0.0000,  0.0000,  0.0000)
  56 H      4.333792    3.211746   19.977296    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430889    5.804037   20.832222    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688123    6.497829   20.951549    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814745    8.669212   20.059983    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000179    8.747588   19.023011    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607741    7.838860   20.430646    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969317    8.467207   18.993149    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663271    5.539276   20.243033    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524773    7.095026   20.532451    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499069    2.126945   19.992750    ( 0.0000,  0.0000,  0.0000)
  66 O      3.989426    3.975962   19.335668    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092623    8.663955   19.956757    ( 0.0000,  0.0000,  0.0000)
  68 O      4.883938    2.155880   21.021118    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023995    6.660290   21.060218    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830475    8.685181   19.996288    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302101    4.420809   19.939236    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002291    6.268190   20.827405    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:42:33  -5.55   +inf  -266.015583    3             
iter:   2  17:43:36  -5.35  -3.66  -266.015355    2             
iter:   3  17:44:39  -6.18  -3.75  -266.014334    2             
iter:   4  17:45:42  -7.38  -4.54  -266.014337    2             
iter:   5  17:46:46  -7.30  -4.61  -266.014347    2             
iter:   6  17:47:49  -8.18  -4.88  -266.014343    2             

Converged after 6 iterations.

Dipole moment: (36.103852, 25.054419, -0.689252) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.753012
Potential:     +463.293371
External:        +0.000000
XC:            -122.209435
Entropy (-ST):   -0.550000
Local:          +10.929732
--------------------------
Free energy:   -266.289344
Extrapolated:  -266.014343

Fermi level: -2.88429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15893    0.23493
  0   295     -3.06868    0.21585
  0   296     -3.03861    0.20598
  0   297     -2.91386    0.14335

  1   294     -3.24388    0.24332
  1   295     -3.15918    0.23496
  1   296     -3.11747    0.22787
  1   297     -2.99606    0.18839



Forces in eV/Ang:
  0 Cu   -0.00229    0.00581    0.04362
  1 Cu    0.00464   -0.00389    0.04850
  2 Cu   -0.00409   -0.00353    0.04389
  3 Cu    0.00166   -0.00342    0.05065
  4 Cu    0.00004   -0.00015    0.00317
  5 Cu    0.00520    0.02575   -0.01782
  6 Cu   -0.00243   -0.00476   -0.01282
  7 Cu    0.00267    0.02331    0.00182
  8 Cu   -0.00092   -0.00035   -0.00069
  9 Cu    0.00014    0.00011    0.00075
 10 Cu   -0.00035    0.00002    0.00021
 11 Cu   -0.00078   -0.00022   -0.00035
 12 Cu   -0.00165   -0.00078    0.00352
 13 Cu   -0.00072    0.00073    0.00383
 14 Cu    0.00054   -0.00003    0.00201
 15 Cu   -0.00223   -0.00207   -0.00316
 16 Cu   -0.00245    0.00370    0.04859
 17 Cu    0.00325    0.00695    0.03869
 18 Cu   -0.00027    0.00339    0.04730
 19 Cu    0.00521   -0.00159    0.04299
 20 Cu   -0.00468   -0.00038   -0.01304
 21 Cu   -0.00882    0.02430   -0.00752
 22 Cu   -0.00950    0.01893   -0.01183
 23 Cu   -0.00066   -0.00046    0.00001
 24 Cu   -0.00078   -0.00048   -0.00011
 25 Cu   -0.00037   -0.00070   -0.00008
 26 Cu   -0.00027   -0.00034   -0.00039
 27 Cu   -0.00057   -0.00086    0.00097
 28 Cu   -0.00126    0.00011    0.00147
 29 Cu   -0.00093   -0.00029    0.00173
 30 Cu    0.00803    0.00155    0.04605
 31 Cu   -0.00439   -0.00736    0.03297
 32 Cu   -0.01649    0.03340    0.05356
 33 Cu   -0.00532    0.01679   -0.02865
 34 Cu   -0.00055   -0.00011   -0.00024
 35 Cu   -0.00061   -0.00010    0.00014
 36 Cu   -0.00049   -0.00060    0.00032
 37 Cu   -0.00086   -0.00024    0.00207
 38 Cu    0.00461    0.00912    0.04158
 39 Cu   -0.00690    0.00051    0.04389
 40 Cu   -0.00745    0.01424   -0.02664
 41 Cu    0.00379   -0.01754    0.00224
 42 Cu    0.01382    0.01943   -0.02391
 43 Cu   -0.00012   -0.00035   -0.00024
 44 Cu   -0.00037   -0.00038   -0.00008
 45 Cu   -0.00072    0.00023    0.00133
 46 Cu   -0.00050   -0.00098    0.00113
 47 Cu   -0.00078   -0.00087    0.00089
 48 H     0.00211   -0.00525    0.00027
 49 H     0.00274   -0.00276    0.00007
 50 H     0.00684   -0.00808   -0.00233
 51 H     0.02082   -0.00371   -0.00340
 52 H     0.02840    0.00187   -0.00367
 53 H     0.00969   -0.00390   -0.00204
 54 H     0.01234   -0.00598   -0.00414
 55 H     0.00432   -0.00782   -0.00443
 56 H     0.01737   -0.00207   -0.00208
 57 H     0.00188   -0.01449   -0.00540
 58 H    -0.00265   -0.01791   -0.00034
 59 H     0.00037   -0.00588    0.00190
 60 H    -0.00149   -0.00469    0.00490
 61 H     0.00145   -0.01079    0.00161
 62 H    -0.00113   -0.00789    0.00238
 63 H     0.00664   -0.00753    0.00102
 64 H     0.00010   -0.00846   -0.00027
 65 O     0.00272   -0.00156    0.00106
 66 O     0.01308   -0.00326   -0.00046
 67 O     0.00144   -0.00737    0.00066
 68 O     0.00592   -0.00196    0.00195
 69 O     0.00351   -0.01666    0.00121
 70 O     0.00318   -0.00554   -0.00186
 71 O     0.01503   -0.00924   -0.00693
 72 O     0.00323   -0.01927    0.00033

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169142    1.504456   14.202843    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447999    3.721487   14.196433    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733971    1.503419   14.209951    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016939    3.718944   14.202105    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305966    4.479737   16.300486    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982858    2.291771   16.417749    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731602    4.450350   16.356532    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440247    2.256149   16.332646    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730895    5.932882   14.215616    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016673    8.174649   14.193209    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299179    5.945159   14.202405    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582419    8.178488   14.192944    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586038    6.711014   16.291083    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289390    8.945317   16.298833    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014503    6.710118   16.285600    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281714    1.506414   14.219829    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581216    3.719875   14.192478    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147320    4.480444   16.270724    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579286    2.249783   16.287391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162724    5.949468   14.191315    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445912    8.174935   14.187616    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726843    8.926300   16.277524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440247    6.700940   16.284981    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157300    8.931460   16.277855    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292319    1.239209   20.079408    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196381    2.113544   19.048817    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865373    2.090723   20.839686    ( 0.0000,  0.0000,  0.0000)
  51 H      3.004723    4.075082   19.562471    ( 0.0000,  0.0000,  0.0000)
  52 H      4.049688    3.544611   17.835377    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789432    3.550443   20.056652    ( 0.0000,  0.0000,  0.0000)
  54 H      0.999741    4.724342   19.044834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519770    1.260523   20.749076    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334315    3.211620   19.977308    ( 0.0000,  0.0000,  0.0000)
  57 H      0.430992    5.803572   20.832038    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688124    6.497345   20.951545    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814812    8.669059   20.060030    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000173    8.747470   19.022964    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607806    7.838586   20.430683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969283    8.466992   18.993184    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663373    5.538846   20.242899    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524876    7.094605   20.532499    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499174    2.126854   19.992766    ( 0.0000,  0.0000,  0.0000)
  66 O      3.989789    3.975844   19.335484    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092676    8.663637   19.956817    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884121    2.155697   21.021185    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024030    6.659772   21.060283    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830492    8.684935   19.996367    ( 0.0000,  0.0000,  0.0000)
  71 O      1.302740    4.420448   19.938951    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002383    6.267898   20.827470    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:50:32  -6.13   +inf  -266.014629    2             
iter:   2  17:51:35  -6.13  -4.02  -266.014642    2             
iter:   3  17:52:38  -6.93  -4.15  -266.014455    2             
iter:   4  17:53:41  -7.53  -4.68  -266.014459    2             

Converged after 4 iterations.

Dipole moment: (36.109381, 25.051118, -0.688433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.882357
Potential:     +463.408749
External:        +0.000000
XC:            -122.194274
Entropy (-ST):   -0.550016
Local:          +10.928431
--------------------------
Free energy:   -266.289467
Extrapolated:  -266.014459

Fermi level: -2.88388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15850    0.23492
  0   295     -3.06831    0.21586
  0   296     -3.03827    0.20601
  0   297     -2.91348    0.14336

  1   294     -3.24350    0.24333
  1   295     -3.15873    0.23496
  1   296     -3.11706    0.22787
  1   297     -2.99562    0.18838



Forces in eV/Ang:
  0 Cu   -0.00247    0.00581    0.04335
  1 Cu    0.00448   -0.00372    0.04843
  2 Cu   -0.00394   -0.00348    0.04380
  3 Cu    0.00157   -0.00330    0.05049
  4 Cu    0.00005   -0.00004    0.00271
  5 Cu    0.00510    0.02589   -0.01831
  6 Cu   -0.00227   -0.00467   -0.01302
  7 Cu    0.00276    0.02344    0.00158
  8 Cu   -0.00084   -0.00017   -0.00144
  9 Cu   -0.00007   -0.00002   -0.00060
 10 Cu   -0.00036   -0.00006   -0.00099
 11 Cu   -0.00046   -0.00011   -0.00143
 12 Cu   -0.00180   -0.00094    0.00051
 13 Cu   -0.00042    0.00147    0.00035
 14 Cu    0.00072    0.00001   -0.00111
 15 Cu   -0.00232   -0.00184   -0.00591
 16 Cu   -0.00238    0.00369    0.04861
 17 Cu    0.00340    0.00679    0.03862
 18 Cu   -0.00044    0.00331    0.04710
 19 Cu    0.00507   -0.00171    0.04276
 20 Cu   -0.00468   -0.00050   -0.01318
 21 Cu   -0.00871    0.02416   -0.00781
 22 Cu   -0.00952    0.01874   -0.01207
 23 Cu   -0.00041   -0.00040   -0.00084
 24 Cu   -0.00052   -0.00042   -0.00103
 25 Cu   -0.00039   -0.00059   -0.00089
 26 Cu   -0.00039   -0.00031   -0.00131
 27 Cu   -0.00059   -0.00073   -0.00212
 28 Cu   -0.00075   -0.00004   -0.00219
 29 Cu   -0.00069   -0.00039   -0.00175
 30 Cu    0.00806    0.00160    0.04597
 31 Cu   -0.00416   -0.00720    0.03297
 32 Cu   -0.01652    0.03365    0.05333
 33 Cu   -0.00553    0.01688   -0.02901
 34 Cu   -0.00037   -0.00013   -0.00126
 35 Cu   -0.00059   -0.00021   -0.00088
 36 Cu   -0.00076   -0.00054   -0.00242
 37 Cu   -0.00062   -0.00027   -0.00157
 38 Cu    0.00470    0.00902    0.04147
 39 Cu   -0.00692    0.00035    0.04368
 40 Cu   -0.00753    0.01409   -0.02707
 41 Cu    0.00383   -0.01766    0.00193
 42 Cu    0.01372    0.01926   -0.02444
 43 Cu   -0.00022   -0.00029   -0.00126
 44 Cu   -0.00039   -0.00017   -0.00099
 45 Cu   -0.00074   -0.00021   -0.00284
 46 Cu   -0.00053   -0.00087   -0.00189
 47 Cu   -0.00099   -0.00074   -0.00252
 48 H     0.00188   -0.00480    0.00024
 49 H     0.00362   -0.00300    0.00093
 50 H     0.00500   -0.00881   -0.00177
 51 H     0.00774   -0.00251   -0.00204
 52 H     0.02863    0.00212   -0.00406
 53 H     0.01236   -0.00419   -0.00309
 54 H     0.01477   -0.00718   -0.00536
 55 H     0.00550   -0.00657   -0.00383
 56 H     0.01671   -0.00047   -0.00394
 57 H    -0.00009   -0.01277   -0.00473
 58 H    -0.00366   -0.01992   -0.00012
 59 H    -0.00158   -0.00713    0.00252
 60 H    -0.00237   -0.00596    0.00981
 61 H     0.00194   -0.01153    0.00134
 62 H    -0.00102   -0.00907    0.00330
 63 H     0.00988   -0.00235    0.00550
 64 H    -0.00169   -0.00559   -0.00106
 65 O     0.00224   -0.00203    0.00025
 66 O     0.01487   -0.00009    0.00391
 67 O     0.00323   -0.01117    0.00028
 68 O     0.00651   -0.00330    0.00024
 69 O     0.00356   -0.02235    0.00202
 70 O     0.00459   -0.00868   -0.00495
 71 O     0.02134   -0.01478   -0.01051
 72 O     0.00330   -0.02306   -0.00134

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169100    1.504446   14.202801    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447998    3.721489   14.196441    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733960    1.503419   14.209946    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016914    3.718936   14.202060    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305886    4.479704   16.300583    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982838    2.291813   16.417838    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731642    4.450338   16.356581    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440149    2.256066   16.332468    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730875    5.932865   14.215592    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016655    8.174630   14.193191    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299168    5.945138   14.202377    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582398    8.178473   14.192915    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586016    6.710989   16.291072    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289349    8.945309   16.298833    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014476    6.710104   16.285617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281695    1.506405   14.219790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581194    3.719872   14.192450    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147303    4.480424   16.270693    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579259    2.249769   16.287423    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162712    5.949453   14.191287    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445898    8.174920   14.187601    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726818    8.926305   16.277511    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440220    6.700903   16.284982    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157262    8.931424   16.277838    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292388    1.239028   20.079421    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196480    2.113452   19.048818    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865643    2.090450   20.839576    ( 0.0000,  0.0000,  0.0000)
  51 H      3.005586    4.074909   19.562371    ( 0.0000,  0.0000,  0.0000)
  52 H      4.050757    3.544781   17.835383    ( 0.0000,  0.0000,  0.0000)
  53 H      0.789768    3.550306   20.056593    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000200    4.724126   19.044680    ( 0.0000,  0.0000,  0.0000)
  55 H      4.519932    1.260303   20.748903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.334964    3.211485   19.977287    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431094    5.803011   20.831819    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688097    6.496710   20.951541    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814868    8.668851   20.060096    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000150    8.747307   19.022993    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607885    7.838226   20.430730    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969242    8.466710   18.993243    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663550    5.538403   20.242807    ( 0.0000,  0.0000,  0.0000)
  64 H      4.524965    7.094145   20.532537    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499294    2.126748   19.992785    ( 0.0000,  0.0000,  0.0000)
  66 O      3.990262    3.975719   19.335324    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092753    8.663236   19.956879    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884350    2.155493   21.021248    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.024038    6.659086   21.060363    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830545    8.684625   19.996408    ( 0.0000,  0.0000,  0.0000)
  71 O      1.303539    4.419976   19.938586    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002499    6.267431   20.827526    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:59:53  -5.93   +inf  -266.015164    3             
iter:   2  18:00:56  -5.77  -3.84  -266.014916    2             
iter:   3  18:01:59  -6.60  -3.97  -266.014631    2             
iter:   4  18:03:03  -7.61  -4.58  -266.014621    2             

Converged after 4 iterations.

Dipole moment: (36.113645, 25.047338, -0.689621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.735083
Potential:     +463.274547
External:        +0.000000
XC:            -122.208223
Entropy (-ST):   -0.549990
Local:          +10.929133
--------------------------
Free energy:   -266.289616
Extrapolated:  -266.014621

Fermi level: -2.88436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15898    0.23493
  0   295     -3.06875    0.21585
  0   296     -3.03870    0.20599
  0   297     -2.91394    0.14335

  1   294     -3.24396    0.24332
  1   295     -3.15926    0.23496
  1   296     -3.11756    0.22787
  1   297     -2.99617    0.18841



Forces in eV/Ang:
  0 Cu   -0.00252    0.00590    0.04405
  1 Cu    0.00454   -0.00368    0.04882
  2 Cu   -0.00396   -0.00345    0.04438
  3 Cu    0.00157   -0.00328    0.05093
  4 Cu   -0.00005   -0.00022    0.00327
  5 Cu    0.00514    0.02573   -0.01760
  6 Cu   -0.00232   -0.00482   -0.01254
  7 Cu    0.00268    0.02324    0.00234
  8 Cu   -0.00103   -0.00059   -0.00030
  9 Cu    0.00004    0.00006    0.00067
 10 Cu   -0.00007   -0.00042    0.00037
 11 Cu   -0.00032   -0.00019    0.00027
 12 Cu   -0.00126   -0.00049    0.00282
 13 Cu   -0.00037    0.00005    0.00316
 14 Cu    0.00033    0.00040    0.00028
 15 Cu   -0.00196   -0.00236   -0.00306
 16 Cu   -0.00232    0.00360    0.04894
 17 Cu    0.00344    0.00679    0.03916
 18 Cu   -0.00046    0.00328    0.04754
 19 Cu    0.00510   -0.00173    0.04345
 20 Cu   -0.00468   -0.00036   -0.01248
 21 Cu   -0.00874    0.02433   -0.00720
 22 Cu   -0.00951    0.01888   -0.01165
 23 Cu   -0.00029    0.00001    0.00056
 24 Cu   -0.00049   -0.00040    0.00057
 25 Cu   -0.00037   -0.00035    0.00069
 26 Cu   -0.00048   -0.00028    0.00028
 27 Cu   -0.00089   -0.00050    0.00078
 28 Cu   -0.00116   -0.00009    0.00125
 29 Cu   -0.00063    0.00033    0.00134
 30 Cu    0.00812    0.00169    0.04661
 31 Cu   -0.00419   -0.00718    0.03333
 32 Cu   -0.01653    0.03339    0.05385
 33 Cu   -0.00539    0.01683   -0.02859
 34 Cu   -0.00036   -0.00046    0.00041
 35 Cu   -0.00079   -0.00019    0.00076
 36 Cu   -0.00095   -0.00035   -0.00009
 37 Cu   -0.00099   -0.00055    0.00139
 38 Cu    0.00468    0.00900    0.04177
 39 Cu   -0.00699    0.00034    0.04420
 40 Cu   -0.00756    0.01425   -0.02633
 41 Cu    0.00381   -0.01751    0.00264
 42 Cu    0.01371    0.01935   -0.02380
 43 Cu   -0.00031    0.00003    0.00015
 44 Cu   -0.00027   -0.00024    0.00040
 45 Cu   -0.00030   -0.00017    0.00152
 46 Cu   -0.00024   -0.00035    0.00075
 47 Cu   -0.00091   -0.00092    0.00081
 48 H     0.00105   -0.00349    0.00021
 49 H     0.00415   -0.00312    0.00198
 50 H     0.00257   -0.00877   -0.00112
 51 H    -0.00517   -0.00185    0.00008
 52 H     0.02884    0.00198   -0.00331
 53 H     0.01360   -0.00474   -0.00372
 54 H     0.01558   -0.00790   -0.00588
 55 H     0.00694   -0.00357   -0.00295
 56 H     0.01657    0.00141   -0.00584
 57 H    -0.00082   -0.01240   -0.00434
 58 H    -0.00300   -0.02160   -0.00010
 59 H    -0.00132   -0.00772    0.00227
 60 H    -0.00213   -0.00643    0.01096
 61 H     0.00200   -0.01239    0.00131
 62 H    -0.00106   -0.00987    0.00323
 63 H     0.01180   -0.00109    0.00748
 64 H    -0.00137   -0.00702   -0.00124
 65 O     0.00221   -0.00351   -0.00183
 66 O     0.04198   -0.00869    0.00112
 67 O     0.00256   -0.01025   -0.00142
 68 O     0.00909   -0.00546   -0.00311
 69 O     0.00971   -0.02721   -0.00013
 70 O     0.00989   -0.00718   -0.01402
 71 O     0.01759   -0.01520   -0.00937
 72 O     0.00193   -0.03904   -0.00741

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.169050    1.504431   14.202758    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447997    3.721492   14.196455    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733949    1.503416   14.209943    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016887    3.718927   14.202018    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305794    4.479666   16.300706    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982815    2.291855   16.417955    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731685    4.450330   16.356631    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440034    2.255961   16.332262    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730852    5.932849   14.215574    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016633    8.174607   14.193180    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299154    5.945115   14.202355    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582372    8.178456   14.192889    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585986    6.710958   16.291067    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289298    8.945299   16.298845    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014442    6.710094   16.285646    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281674    1.506392   14.219755    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581165    3.719867   14.192428    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147277    4.480401   16.270661    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579222    2.249751   16.287468    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162696    5.949438   14.191262    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445881    8.174903   14.187589    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726790    8.926307   16.277512    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440191    6.700863   16.284991    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157216    8.931379   16.277828    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292466    1.238817   20.079436    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196617    2.113332   19.048837    ( 0.0000,  0.0000,  0.0000)
  50 H      5.865934    2.090098   20.839454    ( 0.0000,  0.0000,  0.0000)
  51 H      3.006394    4.074719   19.562270    ( 0.0000,  0.0000,  0.0000)
  52 H      4.052086    3.544974   17.835372    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790228    3.550126   20.056499    ( 0.0000,  0.0000,  0.0000)
  54 H      1.000800    4.723838   19.044473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520157    1.260052   20.748703    ( 0.0000,  0.0000,  0.0000)
  56 H      4.335763    3.211361   19.977211    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431188    5.802339   20.831561    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688042    6.495880   20.951536    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814910    8.668574   20.060182    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000106    8.747086   19.023123    ( 0.0000,  0.0000,  0.0000)
  61 H      0.607983    7.837754   20.430788    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969192    8.466338   18.993333    ( 0.0000,  0.0000,  0.0000)
  63 H      4.663836    5.537953   20.242784    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525040    7.093623   20.532565    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499434    2.126610   19.992787    ( 0.0000,  0.0000,  0.0000)
  66 O      3.991119    3.975512   19.335173    ( 0.0000,  0.0000,  0.0000)
  67 O      1.092854    8.662742   19.956928    ( 0.0000,  0.0000,  0.0000)
  68 O      4.884662    2.155240   21.021280    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023956    6.658152   21.060441    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830689    8.684251   19.996318    ( 0.0000,  0.0000,  0.0000)
  71 O      1.304497    4.419366   19.938136    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002631    6.266606   20.827513    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:15  -5.71   +inf  -266.015438    2             
iter:   2  18:10:18  -5.62  -3.78  -266.015379    2             
iter:   3  18:11:21  -6.47  -3.88  -266.014816    2             
iter:   4  18:12:25  -7.73  -4.62  -266.014822    2             

Converged after 4 iterations.

Dipole moment: (36.112860, 25.042824, -0.688814) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.950145
Potential:     +463.468217
External:        +0.000000
XC:            -122.188229
Entropy (-ST):   -0.550013
Local:          +10.930341
--------------------------
Free energy:   -266.289829
Extrapolated:  -266.014822

Fermi level: -2.88442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15917    0.23494
  0   295     -3.06885    0.21587
  0   296     -3.03881    0.20601
  0   297     -2.91405    0.14339

  1   294     -3.24406    0.24333
  1   295     -3.15932    0.23496
  1   296     -3.11764    0.22788
  1   297     -2.99612    0.18836



Forces in eV/Ang:
  0 Cu   -0.00241    0.00594    0.04285
  1 Cu    0.00463   -0.00353    0.04800
  2 Cu   -0.00406   -0.00337    0.04338
  3 Cu    0.00158   -0.00311    0.05010
  4 Cu    0.00000    0.00009    0.00215
  5 Cu    0.00503    0.02617   -0.01878
  6 Cu   -0.00222   -0.00456   -0.01377
  7 Cu    0.00279    0.02371    0.00093
  8 Cu   -0.00085    0.00002   -0.00152
  9 Cu   -0.00012   -0.00003   -0.00099
 10 Cu   -0.00035    0.00018   -0.00128
 11 Cu   -0.00019   -0.00007   -0.00098
 12 Cu   -0.00175   -0.00104    0.00045
 13 Cu   -0.00026    0.00212    0.00040
 14 Cu    0.00085   -0.00021   -0.00238
 15 Cu   -0.00203   -0.00126   -0.00607
 16 Cu   -0.00234    0.00353    0.04824
 17 Cu    0.00332    0.00660    0.03818
 18 Cu   -0.00034    0.00316    0.04679
 19 Cu    0.00519   -0.00191    0.04233
 20 Cu   -0.00463   -0.00064   -0.01391
 21 Cu   -0.00868    0.02390   -0.00845
 22 Cu   -0.00957    0.01848   -0.01280
 23 Cu   -0.00029   -0.00062   -0.00064
 24 Cu   -0.00041   -0.00040   -0.00097
 25 Cu   -0.00037   -0.00095   -0.00047
 26 Cu   -0.00018   -0.00022   -0.00121
 27 Cu   -0.00066   -0.00110   -0.00243
 28 Cu   -0.00037    0.00016   -0.00254
 29 Cu   -0.00062   -0.00096   -0.00194
 30 Cu    0.00812    0.00174    0.04550
 31 Cu   -0.00430   -0.00700    0.03259
 32 Cu   -0.01658    0.03388    0.05259
 33 Cu   -0.00559    0.01708   -0.02954
 34 Cu   -0.00009    0.00024   -0.00096
 35 Cu   -0.00071   -0.00028   -0.00053
 36 Cu   -0.00106   -0.00058   -0.00299
 37 Cu   -0.00080    0.00009   -0.00218
 38 Cu    0.00459    0.00892    0.04103
 39 Cu   -0.00694    0.00020    0.04326
 40 Cu   -0.00766    0.01396   -0.02764
 41 Cu    0.00382   -0.01782    0.00137
 42 Cu    0.01366    0.01893   -0.02491
 43 Cu   -0.00023   -0.00040   -0.00125
 44 Cu   -0.00056   -0.00002   -0.00104
 45 Cu   -0.00070   -0.00037   -0.00264
 46 Cu   -0.00034   -0.00108   -0.00246
 47 Cu   -0.00107   -0.00059   -0.00293
 48 H     0.00017   -0.00207    0.00000
 49 H     0.00434   -0.00334    0.00132
 50 H     0.00270   -0.00935   -0.00083
 51 H    -0.00569   -0.00261   -0.00060
 52 H     0.02973    0.00200   -0.00410
 53 H     0.01493   -0.00755   -0.00478
 54 H     0.01749   -0.00939   -0.00721
 55 H     0.00889   -0.00080   -0.00207
 56 H     0.01917   -0.00034   -0.00524
 57 H     0.00104   -0.01750   -0.00514
 58 H     0.00105   -0.02421    0.00028
 59 H     0.00197   -0.00891    0.00139
 60 H     0.00012   -0.00676    0.00147
 61 H     0.00317   -0.01290    0.00055
 62 H    -0.00110   -0.01152    0.00194
 63 H     0.00909   -0.01182    0.00016
 64 H     0.00307   -0.01646    0.00081
 65 O     0.00321   -0.00651   -0.00365
 66 O     0.06114   -0.01209    0.00370
 67 O     0.00467   -0.01336   -0.00077
 68 O     0.01147   -0.01333   -0.00482
 69 O     0.00856   -0.03289   -0.00004
 70 O     0.01071   -0.01136   -0.01415
 71 O     0.02588   -0.02064   -0.01308
 72 O     0.00085   -0.03861   -0.00900

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168989    1.504415   14.202696    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447995    3.721494   14.196457    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733933    1.503415   14.209926    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016857    3.718917   14.201965    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305682    4.479615   16.300834    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982789    2.291921   16.418074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731737    4.450319   16.356650    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439894    2.255841   16.331984    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730826    5.932827   14.215548    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016605    8.174579   14.193157    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299135    5.945080   14.202328    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582345    8.178436   14.192849    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585949    6.710914   16.291035    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289242    8.945291   16.298828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014402    6.710072   16.285652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281652    1.506381   14.219709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581128    3.719858   14.192401    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147239    4.480370   16.270594    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579176    2.249733   16.287488    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162678    5.949418   14.191221    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445858    8.174886   14.187565    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726754    8.926306   16.277482    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440158    6.700810   16.284971    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157157    8.931328   16.277784    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292546    1.238582   20.079451    ( 0.0000,  0.0000,  0.0000)
  49 H      7.196805    2.113173   19.048871    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866256    2.089639   20.839322    ( 0.0000,  0.0000,  0.0000)
  51 H      3.007128    4.074497   19.562158    ( 0.0000,  0.0000,  0.0000)
  52 H      4.053758    3.545205   17.835344    ( 0.0000,  0.0000,  0.0000)
  53 H      0.790864    3.549857   20.056349    ( 0.0000,  0.0000,  0.0000)
  54 H      1.001605    4.723440   19.044181    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520485    1.259794   20.748477    ( 0.0000,  0.0000,  0.0000)
  56 H      4.336786    3.211226   19.977072    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431294    5.801463   20.831243    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688000    6.494767   20.951534    ( 0.0000,  0.0000,  0.0000)
  59 H      2.814976    8.668193   20.060285    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000065    8.746786   19.023269    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608119    7.837133   20.430852    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969129    8.465833   18.993444    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664229    5.537369   20.242761    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525152    7.092911   20.532601    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499611    2.126397   19.992745    ( 0.0000,  0.0000,  0.0000)
  66 O      3.992695    3.975156   19.335059    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093010    8.662094   19.956967    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885106    2.154835   21.021248    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023772    6.656833   21.060520    ( 0.0000,  0.0000,  0.0000)
  70 O      3.830959    8.683746   19.996062    ( 0.0000,  0.0000,  0.0000)
  71 O      1.305758    4.418514   19.937532    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002771    6.265329   20.827394    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:18:37  -5.45   +inf  -266.016634    2             
iter:   2  18:19:40  -5.32  -3.63  -266.016037    2             
iter:   3  18:20:43  -6.20  -3.73  -266.015138    2             
iter:   4  18:21:47  -6.94  -4.42  -266.015087    2             
iter:   5  18:22:50  -7.16  -4.75  -266.015073    2             
iter:   6  18:23:53  -8.33  -4.46  -266.015075    2             

Converged after 6 iterations.

Dipole moment: (36.106351, 25.037209, -0.687453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.930408
Potential:     +463.453057
External:        +0.000000
XC:            -122.194304
Entropy (-ST):   -0.550049
Local:          +10.931605
--------------------------
Free energy:   -266.290099
Extrapolated:  -266.015075

Fermi level: -2.88351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15829    0.23495
  0   295     -3.06799    0.21588
  0   296     -3.03798    0.20604
  0   297     -2.91320    0.14342

  1   294     -3.24314    0.24333
  1   295     -3.15841    0.23496
  1   296     -3.11675    0.22788
  1   297     -2.99522    0.18836



Forces in eV/Ang:
  0 Cu   -0.00238    0.00607    0.04263
  1 Cu    0.00475   -0.00328    0.04771
  2 Cu   -0.00418   -0.00321    0.04315
  3 Cu    0.00152   -0.00288    0.04987
  4 Cu   -0.00016    0.00009    0.00123
  5 Cu    0.00515    0.02631   -0.01948
  6 Cu   -0.00210   -0.00449   -0.01448
  7 Cu    0.00274    0.02381    0.00043
  8 Cu   -0.00141    0.00000   -0.00227
  9 Cu   -0.00002    0.00022   -0.00055
 10 Cu    0.00043    0.00033   -0.00113
 11 Cu    0.00019   -0.00025   -0.00099
 12 Cu   -0.00006   -0.00021   -0.00490
 13 Cu   -0.00260    0.00133   -0.00352
 14 Cu   -0.00214   -0.00116   -0.00441
 15 Cu   -0.00109    0.00028   -0.00674
 16 Cu   -0.00228    0.00336    0.04799
 17 Cu    0.00327    0.00639    0.03799
 18 Cu   -0.00028    0.00299    0.04646
 19 Cu    0.00530   -0.00214    0.04213
 20 Cu   -0.00469   -0.00082   -0.01442
 21 Cu   -0.00854    0.02381   -0.00916
 22 Cu   -0.00965    0.01823   -0.01342
 23 Cu   -0.00016   -0.00059   -0.00051
 24 Cu   -0.00028   -0.00039   -0.00089
 25 Cu   -0.00034   -0.00123   -0.00001
 26 Cu   -0.00059   -0.00049   -0.00122
 27 Cu   -0.00044   -0.00153   -0.00550
 28 Cu   -0.00054   -0.00005   -0.00633
 29 Cu   -0.00078   -0.00041   -0.00577
 30 Cu    0.00821    0.00189    0.04535
 31 Cu   -0.00435   -0.00677    0.03238
 32 Cu   -0.01670    0.03404    0.05178
 33 Cu   -0.00560    0.01732   -0.03031
 34 Cu   -0.00055    0.00047   -0.00058
 35 Cu   -0.00139    0.00001   -0.00022
 36 Cu    0.00020   -0.00080   -0.00528
 37 Cu   -0.00030    0.00007   -0.00632
 38 Cu    0.00446    0.00876    0.04083
 39 Cu   -0.00699   -0.00002    0.04304
 40 Cu   -0.00771    0.01390   -0.02835
 41 Cu    0.00387   -0.01779    0.00092
 42 Cu    0.01357    0.01860   -0.02568
 43 Cu   -0.00058   -0.00062   -0.00109
 44 Cu   -0.00048   -0.00044   -0.00124
 45 Cu   -0.00082    0.00013   -0.00625
 46 Cu   -0.00065   -0.00200   -0.00479
 47 Cu   -0.00118   -0.00103   -0.00533
 48 H     0.00018   -0.00159   -0.00002
 49 H     0.00320   -0.00345   -0.00247
 50 H     0.00583   -0.00854   -0.00055
 51 H     0.02019   -0.00603   -0.00753
 52 H     0.02791    0.00157   -0.00407
 53 H     0.01217   -0.01150   -0.00518
 54 H     0.01526   -0.00859   -0.00740
 55 H     0.00694   -0.00139   -0.00125
 56 H     0.01956   -0.00647   -0.00134
 57 H     0.00745   -0.02698   -0.00732
 58 H     0.00720   -0.02117    0.00054
 59 H     0.00998   -0.00799    0.00066
 60 H     0.00335   -0.00475   -0.01803
 61 H     0.00343   -0.01120    0.00026
 62 H    -0.00135   -0.01101   -0.00199
 63 H    -0.00164   -0.03075   -0.01697
 64 H     0.01177   -0.02967    0.00602
 65 O     0.00693   -0.00836    0.00217
 66 O     0.03091   -0.00559    0.01056
 67 O    -0.00198   -0.00525    0.00760
 68 O     0.00661   -0.01516   -0.00205
 69 O    -0.00459   -0.01172   -0.00200
 70 O    -0.00622   -0.00416    0.01757
 71 O     0.00903   -0.00156   -0.00323
 72 O    -0.00143    0.01204    0.00651

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168908    1.504399   14.202602    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447992    3.721499   14.196451    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733924    1.503418   14.209894    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016830    3.718903   14.201899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305567    4.479561   16.300895    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982728    2.292003   16.418140    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731759    4.450290   16.356601    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439738    2.255723   16.331610    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730798    5.932797   14.215512    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016574    8.174546   14.193122    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299112    5.945028   14.202301    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582309    8.178409   14.192793    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585905    6.710848   16.290927    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289179    8.945282   16.298724    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014350    6.710043   16.285580    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281624    1.506376   14.219653    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581073    3.719851   14.192371    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147206    4.480328   16.270457    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579124    2.249716   16.287422    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162652    5.949390   14.191166    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445828    8.174862   14.187525    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726706    8.926307   16.277369    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440117    6.700729   16.284887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157082    8.931261   16.277667    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292626    1.238327   20.079466    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197040    2.112969   19.048869    ( 0.0000,  0.0000,  0.0000)
  50 H      5.866654    2.089070   20.839175    ( 0.0000,  0.0000,  0.0000)
  51 H      3.008130    4.074185   19.561926    ( 0.0000,  0.0000,  0.0000)
  52 H      4.055802    3.545502   17.835358    ( 0.0000,  0.0000,  0.0000)
  53 H      0.791666    3.549430   20.056126    ( 0.0000,  0.0000,  0.0000)
  54 H      1.002619    4.722924   19.043787    ( 0.0000,  0.0000,  0.0000)
  55 H      4.520902    1.259522   20.748229    ( 0.0000,  0.0000,  0.0000)
  56 H      4.338079    3.210980   19.976910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431502    5.800218   20.830825    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688059    6.493366   20.951540    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815180    8.667704   20.060395    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000071    8.746422   19.023167    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608303    7.836364   20.430917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.969049    8.465180   18.993526    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664600    5.536370   20.242500    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525424    7.091796   20.532718    ( 0.0000,  0.0000,  0.0000)
  65 O      7.499879    2.126069   19.992735    ( 0.0000,  0.0000,  0.0000)
  66 O      3.994683    3.974703   19.335069    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093139    8.661379   19.957110    ( 0.0000,  0.0000,  0.0000)
  68 O      4.885634    2.154231   21.021171    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023653    6.655355   21.060571    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831144    8.683188   19.996049    ( 0.0000,  0.0000,  0.0000)
  71 O      1.307144    4.417641   19.936884    ( 0.0000,  0.0000,  0.0000)
  72 O      5.002887    6.264225   20.827367    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:27:59  -5.18   +inf  -266.018323    3             
iter:   2  18:29:02  -5.07  -3.48  -266.017201    2             
iter:   3  18:30:05  -5.87  -3.64  -266.015560    2             
iter:   4  18:31:09  -6.95  -4.14  -266.015478    2             
iter:   5  18:32:12  -6.43  -4.26  -266.015395    3             
iter:   6  18:33:15  -7.45  -4.36  -266.015389    2             

Converged after 6 iterations.

Dipole moment: (36.105152, 25.029780, -0.686848) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177568.839541)

Kinetic:       -617.727947
Potential:     +463.274007
External:        +0.000000
XC:            -122.215024
Entropy (-ST):   -0.550092
Local:          +10.928621
--------------------------
Free energy:   -266.290434
Extrapolated:  -266.015389

Fermi level: -2.88329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.15815    0.23496
  0   295     -3.06778    0.21588
  0   296     -3.03778    0.20604
  0   297     -2.91302    0.14345

  1   294     -3.24295    0.24333
  1   295     -3.15822    0.23497
  1   296     -3.11653    0.22788
  1   297     -2.99500    0.18836



Forces in eV/Ang:
  0 Cu   -0.00232    0.00632    0.04191
  1 Cu    0.00490   -0.00292    0.04687
  2 Cu   -0.00431   -0.00295    0.04252
  3 Cu    0.00143   -0.00253    0.04911
  4 Cu   -0.00009    0.00017   -0.00050
  5 Cu    0.00516    0.02651   -0.02103
  6 Cu   -0.00193   -0.00437   -0.01609
  7 Cu    0.00290    0.02401   -0.00085
  8 Cu   -0.00116    0.00008   -0.00266
  9 Cu   -0.00011    0.00021   -0.00087
 10 Cu    0.00053    0.00025   -0.00135
 11 Cu    0.00013   -0.00026   -0.00171
 12 Cu   -0.00014    0.00014   -0.00660
 13 Cu   -0.00384    0.00106   -0.00479
 14 Cu   -0.00285   -0.00151   -0.00606
 15 Cu   -0.00053    0.00028   -0.00747
 16 Cu   -0.00217    0.00308    0.04725
 17 Cu    0.00319    0.00602    0.03734
 18 Cu   -0.00019    0.00266    0.04564
 19 Cu    0.00548   -0.00249    0.04145
 20 Cu   -0.00467   -0.00103   -0.01557
 21 Cu   -0.00823    0.02365   -0.01063
 22 Cu   -0.00985    0.01796   -0.01488
 23 Cu   -0.00016   -0.00044   -0.00082
 24 Cu   -0.00013   -0.00035   -0.00137
 25 Cu   -0.00022   -0.00088   -0.00071
 26 Cu   -0.00079   -0.00068   -0.00171
 27 Cu   -0.00002   -0.00118   -0.00682
 28 Cu   -0.00090   -0.00057   -0.00771
 29 Cu   -0.00129    0.00026   -0.00686
 30 Cu    0.00829    0.00213    0.04470
 31 Cu   -0.00441   -0.00639    0.03167
 32 Cu   -0.01695    0.03429    0.05028
 33 Cu   -0.00591    0.01760   -0.03202
 34 Cu   -0.00073    0.00021   -0.00138
 35 Cu   -0.00116    0.00019   -0.00120
 36 Cu    0.00111   -0.00059   -0.00691
 37 Cu    0.00065   -0.00025   -0.00842
 38 Cu    0.00426    0.00845    0.04013
 39 Cu   -0.00708   -0.00033    0.04236
 40 Cu   -0.00796    0.01374   -0.02978
 41 Cu    0.00401   -0.01786   -0.00029
 42 Cu    0.01342    0.01834   -0.02724
 43 Cu   -0.00062   -0.00056   -0.00152
 44 Cu   -0.00033   -0.00048   -0.00146
 45 Cu   -0.00094   -0.00006   -0.00628
 46 Cu   -0.00042   -0.00162   -0.00556
 47 Cu   -0.00047   -0.00117   -0.00605
 48 H     0.00203   -0.00498    0.00043
 49 H     0.00371   -0.00415   -0.00269
 50 H     0.01041   -0.01023   -0.00076
 51 H     0.05050   -0.00958   -0.01419
 52 H     0.02911    0.00154   -0.00455
 53 H     0.01368   -0.01433   -0.00655
 54 H     0.01695   -0.00990   -0.00901
 55 H     0.00524   -0.00860   -0.00272
 56 H     0.02482   -0.01598    0.00542
 57 H     0.00754   -0.02890   -0.00729
 58 H     0.00957   -0.02299    0.00096
 59 H     0.01091   -0.00927    0.00078
 60 H     0.00258   -0.00596   -0.01539
 61 H     0.00511   -0.01052   -0.00049
 62 H    -0.00059   -0.01161    0.00118
 63 H    -0.00200   -0.03350   -0.01934
 64 H     0.01041   -0.02760    0.00512
 65 O     0.00714   -0.00558    0.00225
 66 O    -0.00212    0.01014    0.01180
 67 O    -0.00311   -0.01052    0.00668
 68 O     0.00618   -0.01342    0.00154
 69 O    -0.01076   -0.01312   -0.00149
 70 O    -0.01084   -0.00604    0.01990
 71 O     0.01551   -0.00333   -0.00597
 72 O     0.00069    0.02202    0.01194

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 |    |                  |  
 |   H|H O   H OHO   H  O|  
 |    | H       H        |  
 |    |O      O  H       |  
 |   HH    H H       O   |  
 |H   |                  |  
 |    |    CuH   Cu H  Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |  Cu|   Cu     Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    .------------------.  
 |   /                  /   
 |  /                  /    
 | /                  /     
 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168805    1.504384   14.202463    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447986    3.721507   14.196430    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733923    1.503426   14.209840    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016805    3.718884   14.201806    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305447    4.479506   16.300848    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.982605    2.292098   16.418118    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731732    4.450233   16.356439    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439571    2.255609   16.331108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730766    5.932761   14.215461    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016541    8.174506   14.193065    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299086    5.944961   14.202262    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582260    8.178371   14.192709    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585862    6.710760   16.290706    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289102    8.945261   16.298493    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014276    6.710017   16.285393    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.281585    1.506373   14.219573    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580998    3.719846   14.192321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.147193    4.480274   16.270207    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579082    2.249695   16.287217    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162616    5.949352   14.191086    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445793    8.174830   14.187461    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726643    8.926308   16.277153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440068    6.700620   16.284711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156998    8.931175   16.277451    ( 0.0000,  0.0000,  0.0000)
  48 H      0.292738    1.237990   20.079489    ( 0.0000,  0.0000,  0.0000)
  49 H      7.197341    2.112697   19.048818    ( 0.0000,  0.0000,  0.0000)
  50 H      5.867223    2.088338   20.839005    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009968    4.073703   19.561435    ( 0.0000,  0.0000,  0.0000)
  52 H      4.058324    3.545889   17.835436    ( 0.0000,  0.0000,  0.0000)
  53 H      0.792700    3.548762   20.055791    ( 0.0000,  0.0000,  0.0000)
  54 H      1.003919    4.722243   19.043239    ( 0.0000,  0.0000,  0.0000)
  55 H      4.521400    1.259111   20.747927    ( 0.0000,  0.0000,  0.0000)
  56 H      4.339793    3.210434   19.976832    ( 0.0000,  0.0000,  0.0000)
  57 H      0.431836    5.798489   20.830285    ( 0.0000,  0.0000,  0.0000)
  58 H      6.688281    6.491581   20.951562    ( 0.0000,  0.0000,  0.0000)
  59 H      2.815567    8.667062   20.060518    ( 0.0000,  0.0000,  0.0000)
  60 H      4.000121    8.745958   19.022805    ( 0.0000,  0.0000,  0.0000)
  61 H      0.608575    7.835424   20.430971    ( 0.0000,  0.0000,  0.0000)
  62 H      0.968961    8.464338   18.993627    ( 0.0000,  0.0000,  0.0000)
  63 H      4.664941    5.534823   20.241907    ( 0.0000,  0.0000,  0.0000)
  64 H      4.525869    7.090226   20.532919    ( 0.0000,  0.0000,  0.0000)
  65 O      7.500263    2.125649   19.992763    ( 0.0000,  0.0000,  0.0000)
  66 O      3.996622    3.974391   19.335245    ( 0.0000,  0.0000,  0.0000)
  67 O      1.093215    8.660490   19.957365    ( 0.0000,  0.0000,  0.0000)
  68 O      4.886257    2.153418   21.021095    ( 0.0000,  0.0000,  0.0000)
  69 O     -0.023715    6.653658   21.060599    ( 0.0000,  0.0000,  0.0000)
  70 O      3.831147    8.682534   19.996372    ( 0.0000,  0.0000,  0.0000)
  71 O      1.308796    4.416711   19.936133    ( 0.0000,  0.0000,  0.0000)
  72 O      5.003008    6.263497   20.827544    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    7.710999    0.000000    0.000000    36     0.2142
  2. axis:    yes    0.000000    8.903895    0.000000    42     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:37:21  -4.84   +inf  -266.021846    2             
iter:   2  18:38:24  -4.78  -3.32  -266.019434    3             
iter:   3  18:39:27  -5.52  -3.51  -266.016188    2             
iter:   4  18:40:30  -6.55  -3.94  -266.016011    2             
iter:   5  18:41:34  -5.98  -4.04  -266.015827    3             
iter:   6  18:42:37  -6.89  -4.27  -266.015818    2             
