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

User:   hhkri@x107.nifl.fysik.dtu.dk
Date:   Wed Aug 25 20:56:50 2021
Arch:   x86_64
Pid:    8986
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  72

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177581.329703

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 262.48 MiB
  Calculator: 1165.09 MiB
    Density: 66.42 MiB
      Arrays: 23.99 MiB
      Localized functions: 33.20 MiB
      Mixer: 9.23 MiB
    Hamiltonian: 16.59 MiB
      Arrays: 15.69 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.90 MiB
    Wavefunctions: 1082.08 MiB
      Arrays psit_nG: 687.63 MiB
      Eigensolver: 368.47 MiB
      Projections: 3.89 MiB
      Projectors: 7.30 MiB
      PW-descriptor: 14.80 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149584    1.468515   14.200247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441906    3.684772   14.187691    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.732916    1.469343   14.202572    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012005    3.687272   14.193722    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284289    4.417652   16.332830    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.000061    2.189041   16.330717    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709369    4.422467   16.279750    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431634    2.187203   16.302239    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728508    5.920315   14.198100    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013869    8.139833   14.196932    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293888    5.905653   14.206096    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577898    8.143398   14.189006    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577800    6.640518   16.285397    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287736    8.852685   16.315425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005626    6.641884   16.317684    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295866    1.458750   14.201107    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578196    3.689088   14.191890    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154078    4.422450   16.269941    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.578159    2.189495   16.324897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157668    5.918391   14.187941    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440966    8.138548   14.187486    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718440    8.868885   16.282145    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432438    6.644885   16.307008    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145823    8.866028   16.277810    ( 0.0000,  0.0000,  0.0000)
  48 H      0.387620    1.724189   19.732088    ( 0.0000,  0.0000,  0.0000)
  49 H      6.883299    2.771241   17.968596    ( 0.0000,  0.0000,  0.0000)
  50 H      6.412146    2.418875   20.048702    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019327    4.595990   19.658024    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178707    4.529211   18.560381    ( 0.0000,  0.0000,  0.0000)
  53 H      0.786562    3.919266   19.688624    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376188    4.821090   18.529599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724095    1.486800   20.142964    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661377    3.129833   20.161373    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357102    6.108233   19.666101    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358101    7.008406   18.552821    ( 0.0000,  0.0000,  0.0000)
  59 H      6.140726    6.806582   20.095969    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032074    8.984558   19.646636    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198409    8.937126   18.554983    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813277    8.381048   19.695869    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352219    9.298196   18.541986    ( 0.0000,  0.0000,  0.0000)
  64 H      4.678267    5.907367   20.074415    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639775    7.613053   20.081585    ( 0.0000,  0.0000,  0.0000)
  66 O      7.555987    2.565090   19.580606    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037727    4.555458   19.566873    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357855    0.317622   19.553281    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169125    2.318426   20.529926    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490048    6.955044   19.561933    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050626    8.927484   19.560999    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339280    4.780713   19.544070    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133280    6.764932   20.462210    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:59:29  +0.57   +inf  -316.732725    2             
iter:   2  21:00:35  -1.45  -1.13  -305.257541    35            
iter:   3  21:01:41  -0.82  -1.17  -354.325536    38            
iter:   4  21:02:47  -0.37  -1.08  -325.334608    36            
iter:   5  21:03:53  -1.62  -1.40  -289.679720    35            
iter:   6  21:04:59  -1.66  -1.55  -275.304929    4             
iter:   7  21:06:05  -1.64  -1.68  -276.107212    34            
iter:   8  21:07:11  -2.22  -1.62  -274.376222    4             
iter:   9  21:08:17  -1.61  -1.72  -271.235144    33            
iter:  10  21:09:23  -2.08  -1.89  -272.322677    34            
iter:  11  21:10:29  -1.97  -1.79  -270.041211    3             
iter:  12  21:11:35  -2.51  -2.09  -269.938942    4             
iter:  13  21:12:41  -3.01  -2.22  -269.486086    3             
iter:  14  21:13:47  -2.16  -2.26  -269.517612    4             
iter:  15  21:14:53  -3.43  -2.49  -269.288429    4             
iter:  16  21:15:59  -3.81  -2.65  -269.202771    3             
iter:  17  21:17:06  -3.76  -2.71  -269.166438    3             
iter:  18  21:18:12  -3.88  -2.79  -269.186273    3             
iter:  19  21:19:18  -4.54  -2.86  -269.165098    2             
iter:  20  21:20:24  -3.64  -2.95  -269.144763    3             
iter:  21  21:21:30  -5.17  -3.23  -269.141324    3             
iter:  22  21:22:36  -4.77  -3.37  -269.141902    3             
iter:  23  21:23:42  -6.07  -3.45  -269.141373    2             
iter:  24  21:24:48  -5.00  -3.54  -269.140927    3             
iter:  25  21:25:54  -5.27  -3.69  -269.141279    3             
iter:  26  21:27:00  -6.24  -3.81  -269.140835    3             
iter:  27  21:28:06  -6.40  -3.91  -269.140734    2             
iter:  28  21:29:12  -5.97  -3.97  -269.140998    3             
iter:  29  21:30:18  -6.52  -4.25  -269.140838    2             
iter:  30  21:31:24  -7.82  -4.38  -269.140840    2             

Converged after 30 iterations.

Dipole moment: (45.095019, -9.710303, 0.308718) |e|*Ang

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

Kinetic:       -624.048932
Potential:     +467.812395
External:        +0.000000
XC:            -123.639920
Entropy (-ST):   -0.523978
Local:          +10.997606
--------------------------
Free energy:   -269.402829
Extrapolated:  -269.140840

Fermi level: -2.07671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.35157    0.23496
  0   296     -2.31534    0.22894
  0   297     -2.16708    0.17793
  0   298     -1.81977    0.01778

  1   295     -2.39869    0.24039
  1   296     -2.36615    0.23689
  1   297     -2.27478    0.21969
  1   298     -2.17099    0.17992



Forces in eV/Ang:
  0 Cu    0.00177   -0.00770    0.03459
  1 Cu   -0.00126   -0.00227    0.05099
  2 Cu    0.00440   -0.00311    0.04170
  3 Cu   -0.00038    0.00057    0.03686
  4 Cu   -0.00307   -0.01585   -0.04606
  5 Cu   -0.00811    0.00455    0.02722
  6 Cu   -0.01219   -0.02385   -0.03645
  7 Cu   -0.00495   -0.01502   -0.03406
  8 Cu   -0.02904    0.01872    0.05145
  9 Cu   -0.02705   -0.00145    0.01772
 10 Cu    0.02554    0.00288    0.01423
 11 Cu    0.02401   -0.00724    0.04801
 12 Cu    0.08118   -0.25052    0.24803
 13 Cu    0.16725    0.05400    0.14085
 14 Cu   -0.00210    0.00140   -0.04364
 15 Cu    0.07124    0.00046   -0.05950
 16 Cu   -0.00270    0.00273    0.04909
 17 Cu    0.00862   -0.00048    0.03835
 18 Cu    0.00328    0.00894    0.02958
 19 Cu   -0.01320    0.00141    0.04167
 20 Cu   -0.01542   -0.03302   -0.00931
 21 Cu   -0.00387   -0.00607   -0.03310
 22 Cu   -0.01543   -0.00352   -0.05064
 23 Cu   -0.00034    0.00966    0.00167
 24 Cu   -0.00389    0.00954    0.01040
 25 Cu    0.00617   -0.02347    0.02409
 26 Cu   -0.00233    0.01589    0.01418
 27 Cu    0.00625    0.02570   -0.04255
 28 Cu   -0.00556   -0.01682   -0.04286
 29 Cu   -0.00106   -0.00124   -0.02336
 30 Cu   -0.00403    0.00185    0.04921
 31 Cu    0.00297   -0.00104    0.04126
 32 Cu   -0.00278   -0.00337   -0.05623
 33 Cu   -0.00486   -0.01836   -0.06653
 34 Cu    0.00412    0.00972    0.01276
 35 Cu    0.00500   -0.00407   -0.00878
 36 Cu    0.01187    0.01785   -0.04908
 37 Cu   -0.35935    0.27485    0.67472
 38 Cu    0.00201    0.00504    0.04270
 39 Cu    0.00618    0.00468    0.05277
 40 Cu   -0.00913   -0.00580   -0.04654
 41 Cu    0.00626   -0.01355   -0.03683
 42 Cu    0.00454   -0.00498   -0.02039
 43 Cu   -0.00432   -0.00820    0.01790
 44 Cu    0.01016   -0.00436   -0.00172
 45 Cu   -0.01435   -0.01061   -0.03564
 46 Cu    0.00220    0.00290   -0.01987
 47 Cu    0.02670   -0.03903   -0.06794
 48 H    -0.38662    0.23847   -0.15383
 49 H     0.33387   -0.18828   -1.09369
 50 H     1.46690    0.07638   -0.42850
 51 H    -0.05482    0.01058    0.01842
 52 H    -0.01396   -0.00348    0.20695
 53 H    -0.22511   -0.29056   -0.02009
 54 H    -0.01736   -0.01772    0.21084
 55 H     0.15940    0.32415    0.10548
 56 H     0.21316   -0.38692    0.13414
 57 H     0.02699   -0.05953    0.02288
 58 H     0.01947   -0.00493    0.14568
 59 H    -0.07196   -0.01847    0.04645
 60 H    -0.05975    0.01068    0.01467
 61 H    -0.02576    0.00171    0.17465
 62 H     0.03677    0.06676    0.01295
 63 H    -0.02150    0.01712    0.15730
 64 H     0.00690   -0.01297    0.03113
 65 H    -0.00452    0.01285    0.02645
 66 O    -1.87633    0.19601    0.80309
 67 O     0.03211    0.05125   -0.23452
 68 O     0.15575   -0.25922   -0.15456
 69 O     0.20240    0.10072   -0.17240
 70 O    -0.02369    0.15152   -0.15505
 71 O     0.02023   -0.12096   -0.19881
 72 O     0.04206    0.13342   -0.21069
 73 O     0.05447    0.00441   -0.08849

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149369    1.468591   14.200722    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441626    3.684696   14.187962    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733119    1.469275   14.202736    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012263    3.687118   14.194326    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285127    4.414952   16.335363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001801    2.189475   16.332144    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709435    4.422302   16.279525    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432344    2.187079   16.301828    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728496    5.920323   14.198185    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013829    8.139840   14.197126    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293950    5.905393   14.206348    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577868    8.143479   14.189241    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577850    6.640666   16.285140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287673    8.852495   16.315223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005626    6.641750   16.317604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295890    1.458773   14.201292    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578236    3.688992   14.191862    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154119    4.422433   16.269697    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.574550    2.192130   16.331422    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157622    5.918219   14.188205    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441066    8.138424   14.187564    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718292    8.868657   16.281965    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432452    6.644723   16.306952    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146096    8.865532   16.277307    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383353    1.726631   19.729793    ( 0.0000,  0.0000,  0.0000)
  49 H      6.891301    2.767938   17.963274    ( 0.0000,  0.0000,  0.0000)
  50 H      6.424368    2.419175   20.044451    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018922    4.595781   19.658080    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178593    4.528604   18.562192    ( 0.0000,  0.0000,  0.0000)
  53 H      0.784460    3.917277   19.688365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376113    4.821638   18.531597    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725525    1.489637   20.143106    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663264    3.126029   20.161799    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357277    6.108366   19.666228    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358256    7.009071   18.554094    ( 0.0000,  0.0000,  0.0000)
  59 H      6.140240    6.806574   20.096012    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031487    8.984978   19.646788    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197983    8.937012   18.556526    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813524    8.382528   19.695871    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352344    9.298837   18.543334    ( 0.0000,  0.0000,  0.0000)
  64 H      4.678617    5.907147   20.074522    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639696    7.612946   20.081719    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536391    2.567071   19.588365    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038160    4.555272   19.564384    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359303    0.315837   19.551624    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170938    2.319257   20.527299    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489630    6.957188   19.560293    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050807    8.926367   19.558922    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339782    4.782744   19.541933    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133960    6.764863   20.461103    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:35:19  -3.55   +inf  -269.306948    4             
iter:   2  21:36:25  -3.60  -2.75  -269.279270    3             
iter:   3  21:37:31  -4.24  -2.86  -269.236901    3             
iter:   4  21:38:37  -4.77  -3.23  -269.230349    3             
iter:   5  21:39:43  -4.78  -3.56  -269.229629    2             
iter:   6  21:40:49  -5.37  -3.50  -269.228347    2             
iter:   7  21:41:55  -5.32  -3.92  -269.228508    2             
iter:   8  21:43:02  -6.56  -3.94  -269.228318    2             
iter:   9  21:44:08  -5.77  -4.01  -269.228051    2             
iter:  10  21:45:14  -6.88  -4.39  -269.228050    2             
iter:  11  21:46:20  -6.78  -4.51  -269.228024    2             
iter:  12  21:47:26  -8.08  -4.68  -269.228022    2             

Converged after 12 iterations.

Dipole moment: (45.586444, -9.607760, 0.304757) |e|*Ang

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

Kinetic:       -622.061179
Potential:     +466.152513
External:        +0.000000
XC:            -124.049932
Entropy (-ST):   -0.523929
Local:          +10.992541
--------------------------
Free energy:   -269.489987
Extrapolated:  -269.228022

Fermi level: -2.07900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.35383    0.23495
  0   296     -2.31723    0.22887
  0   297     -2.16912    0.17780
  0   298     -1.82248    0.01785

  1   295     -2.40108    0.24040
  1   296     -2.36889    0.23695
  1   297     -2.27705    0.21968
  1   298     -2.17310    0.17983



Forces in eV/Ang:
  0 Cu    0.00204   -0.00834    0.03616
  1 Cu   -0.00145   -0.00240    0.05299
  2 Cu    0.00447   -0.00336    0.04353
  3 Cu   -0.00047    0.00070    0.03847
  4 Cu   -0.00271   -0.01523   -0.04095
  5 Cu   -0.00803    0.00453    0.03054
  6 Cu   -0.01312   -0.02341   -0.03320
  7 Cu   -0.00523   -0.01546   -0.03074
  8 Cu   -0.03487    0.02214    0.05208
  9 Cu   -0.02612   -0.00214    0.00856
 10 Cu    0.02679    0.00448    0.00855
 11 Cu    0.02548   -0.00676    0.04190
 12 Cu    0.07504   -0.22260    0.23527
 13 Cu    0.14595    0.04474    0.13211
 14 Cu    0.00097    0.00095   -0.04314
 15 Cu    0.06493    0.00028   -0.05398
 16 Cu   -0.00293    0.00303    0.05092
 17 Cu    0.00850   -0.00040    0.04052
 18 Cu    0.00328    0.00924    0.03106
 19 Cu   -0.01359    0.00158    0.04365
 20 Cu   -0.01551   -0.03315   -0.00526
 21 Cu   -0.00395   -0.00614   -0.02836
 22 Cu   -0.01530   -0.00243   -0.04751
 23 Cu    0.00038    0.00887   -0.00706
 24 Cu   -0.00267    0.00884    0.00133
 25 Cu    0.00576   -0.02673    0.01997
 26 Cu   -0.00281    0.01674    0.00471
 27 Cu    0.00283    0.02061   -0.03844
 28 Cu   -0.00400   -0.01606   -0.03964
 29 Cu    0.00257   -0.00667   -0.01709
 30 Cu   -0.00434    0.00140    0.05101
 31 Cu    0.00320   -0.00116    0.04308
 32 Cu   -0.00251   -0.00388   -0.05284
 33 Cu   -0.00430   -0.01839   -0.06360
 34 Cu    0.00813    0.01176    0.01045
 35 Cu    0.00348   -0.00718   -0.01214
 36 Cu    0.01348    0.01728   -0.04841
 37 Cu   -0.33087    0.25386    0.65200
 38 Cu    0.00224    0.00507    0.04440
 39 Cu    0.00671    0.00475    0.05446
 40 Cu   -0.00915   -0.00617   -0.04247
 41 Cu    0.00639   -0.01355   -0.03302
 42 Cu    0.00457   -0.00455   -0.01669
 43 Cu   -0.00466   -0.00792    0.00878
 44 Cu    0.00940   -0.00422   -0.01230
 45 Cu   -0.01113   -0.00772   -0.03434
 46 Cu    0.00304    0.00220   -0.01514
 47 Cu    0.02068   -0.02927   -0.06533
 48 H    -0.53596    0.40851   -0.15723
 49 H     0.30801   -0.17376   -1.10499
 50 H     1.45385    0.07447   -0.41203
 51 H    -0.00000    0.01096    0.00279
 52 H    -0.00091   -0.00515    0.07468
 53 H    -0.15421   -0.12350   -0.03694
 54 H    -0.01117   -0.00933    0.06088
 55 H     0.13611    0.29570    0.09962
 56 H     0.16060   -0.30854    0.10259
 57 H    -0.01088    0.00192    0.00881
 58 H     0.00648    0.00073    0.05029
 59 H    -0.05728   -0.01344    0.03361
 60 H    -0.01134    0.00457    0.00317
 61 H    -0.01242    0.00068    0.06512
 62 H    -0.00029    0.01111    0.01451
 63 H    -0.02054    0.01441    0.05777
 64 H     0.00530   -0.02016    0.02184
 65 H    -0.00554    0.02054    0.01583
 66 O    -1.40690   -0.00070    0.71248
 67 O    -0.04897    0.07933   -0.06521
 68 O     0.15555   -0.13944   -0.04321
 69 O     0.12293    0.01110   -0.05681
 70 O     0.04011    0.06491   -0.03014
 71 O    -0.04647   -0.12801   -0.05607
 72 O    -0.08483   -0.07265   -0.01026
 73 O     0.02606   -0.00132   -0.05566

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148881    1.468770   14.201675    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441072    3.684528   14.188414    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733535    1.469147   14.203002    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012801    3.686804   14.195485    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286748    4.409820   16.340320    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005064    2.190228   16.334913    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709614    4.421945   16.279103    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433705    2.186812   16.301081    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728480    5.920321   14.198264    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013763    8.139838   14.197424    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294072    5.904832   14.206807    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577800    8.143647   14.189616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577911    6.640896   16.284689    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287563    8.852123   16.314878    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005667    6.641409   16.317534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.295982    1.458834   14.201641    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578300    3.688758   14.191770    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154208    4.422371   16.269247    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.567603    2.197196   16.344322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157525    5.917865   14.188641    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441260    8.138169   14.187611    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718031    8.868220   16.281640    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432489    6.644369   16.306908    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146578    8.864630   16.276344    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373033    1.733445   19.724964    ( 0.0000,  0.0000,  0.0000)
  49 H      6.907815    2.761194   17.953328    ( 0.0000,  0.0000,  0.0000)
  50 H      6.448428    2.419698   20.036156    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018739    4.595330   19.658003    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178512    4.527303   18.564326    ( 0.0000,  0.0000,  0.0000)
  53 H      0.781054    3.915267   19.687639    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376040    4.822913   18.533920    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728134    1.494993   20.143227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666456    3.119247   20.162203    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357193    6.109404   19.666312    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358420    7.010548   18.555563    ( 0.0000,  0.0000,  0.0000)
  59 H      6.139452    6.806633   20.095908    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030851    8.985790   19.646963    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197255    8.936759   18.558381    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813595    8.384972   19.695877    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352642    9.300148   18.544902    ( 0.0000,  0.0000,  0.0000)
  64 H      4.679336    5.906614   20.074610    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639519    7.612794   20.081855    ( 0.0000,  0.0000,  0.0000)
  66 O      7.501931    2.568957   19.602695    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038130    4.555128   19.561257    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362206    0.313700   19.549529    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173799    2.319918   20.523075    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489488    6.960601   19.558386    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050418    8.924046   19.556337    ( 0.0000,  0.0000,  0.0000)
  72 O      1.339366    4.784600   19.539884    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135024    6.764648   20.459219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:49:11  -3.06   +inf  -269.584593    4             
iter:   2  21:50:18  -3.17  -2.54  -269.498672    4             
iter:   3  21:51:24  -3.72  -2.64  -269.390908    3             
iter:   4  21:52:30  -4.20  -2.96  -269.362586    3             
iter:   5  21:53:36  -4.26  -3.32  -269.360617    3             
iter:   6  21:54:42  -5.13  -3.25  -269.356326    3             
iter:   7  21:55:48  -4.61  -3.59  -269.356744    2             
iter:   8  21:56:54  -5.94  -3.62  -269.355690    3             
iter:   9  21:58:00  -5.38  -3.72  -269.354909    3             
iter:  10  21:59:06  -6.22  -4.19  -269.354855    2             
iter:  11  22:00:12  -6.40  -4.11  -269.354773    2             
iter:  12  22:01:18  -6.51  -4.26  -269.354815    2             
iter:  13  22:02:24  -6.52  -4.30  -269.354892    2             
iter:  14  22:03:31  -7.27  -4.55  -269.354867    2             
iter:  15  22:04:37  -6.62  -4.67  -269.354847    2             
iter:  16  22:05:43  -7.82  -4.92  -269.354837    2             

Converged after 16 iterations.

Dipole moment: (46.065290, -9.366130, 0.287153) |e|*Ang

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

Kinetic:       -620.208172
Potential:     +464.772355
External:        +0.000000
XC:            -124.631370
Entropy (-ST):   -0.523716
Local:          +10.974209
--------------------------
Free energy:   -269.616695
Extrapolated:  -269.354837

Fermi level: -2.09337

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.36819    0.23495
  0   296     -2.33089    0.22873
  0   297     -2.18286    0.17747
  0   298     -1.83754    0.01797

  1   295     -2.41561    0.24042
  1   296     -2.38414    0.23706
  1   297     -2.29029    0.21938
  1   298     -2.18717    0.17968



Forces in eV/Ang:
  0 Cu    0.00240   -0.00825    0.03294
  1 Cu   -0.00128   -0.00213    0.05049
  2 Cu    0.00430   -0.00279    0.04098
  3 Cu   -0.00081    0.00105    0.03627
  4 Cu   -0.00264   -0.01478   -0.03687
  5 Cu   -0.00924    0.00598    0.03315
  6 Cu   -0.01356   -0.02346   -0.03269
  7 Cu   -0.00468   -0.01527   -0.02974
  8 Cu   -0.03999    0.02568    0.06176
  9 Cu   -0.02291   -0.00230    0.00379
 10 Cu    0.02438    0.00562    0.01082
 11 Cu    0.02369   -0.00610    0.04125
 12 Cu    0.06748   -0.17743    0.21072
 13 Cu    0.10975    0.02917    0.11671
 14 Cu    0.00110    0.00113   -0.04664
 15 Cu    0.05104    0.00000   -0.05181
 16 Cu   -0.00316    0.00295    0.04828
 17 Cu    0.00804   -0.00063    0.03751
 18 Cu    0.00335    0.00921    0.02796
 19 Cu   -0.01371    0.00133    0.04112
 20 Cu   -0.01517   -0.03300   -0.00259
 21 Cu   -0.00353   -0.00760   -0.02574
 22 Cu   -0.01519   -0.00291   -0.04739
 23 Cu   -0.00071    0.00780   -0.00748
 24 Cu   -0.00133    0.00650    0.00010
 25 Cu    0.00582   -0.02830    0.02458
 26 Cu   -0.00198    0.01480    0.00164
 27 Cu    0.00179    0.01335   -0.04153
 28 Cu   -0.00030   -0.01374   -0.03836
 29 Cu    0.00574   -0.01298   -0.02099
 30 Cu   -0.00450    0.00144    0.04839
 31 Cu    0.00328   -0.00094    0.04068
 32 Cu   -0.00175   -0.00354   -0.05130
 33 Cu   -0.00386   -0.01930   -0.06270
 34 Cu    0.01426    0.01327    0.01626
 35 Cu    0.00364   -0.01105   -0.00696
 36 Cu    0.01570    0.01503   -0.04648
 37 Cu   -0.27101    0.21429    0.59424
 38 Cu    0.00237    0.00449    0.04176
 39 Cu    0.00734    0.00440    0.05144
 40 Cu   -0.00970   -0.00567   -0.04042
 41 Cu    0.00664   -0.01338   -0.03235
 42 Cu    0.00416   -0.00558   -0.01560
 43 Cu   -0.00360   -0.00603    0.00696
 44 Cu    0.00724   -0.00154   -0.01156
 45 Cu   -0.01022   -0.00541   -0.03917
 46 Cu    0.00303    0.00255   -0.01762
 47 Cu    0.01350   -0.01446   -0.06143
 48 H    -0.73008    0.55705   -0.11673
 49 H     0.24831   -0.14507   -1.11247
 50 H     1.21988    0.02529   -0.29238
 51 H     0.05422    0.01272   -0.01534
 52 H     0.01350   -0.00617   -0.08111
 53 H    -0.07410    0.10110   -0.04759
 54 H    -0.00458   -0.00038   -0.10053
 55 H     0.07909    0.21635    0.07927
 56 H     0.07323   -0.18066    0.05610
 57 H    -0.05157    0.06995   -0.00461
 58 H    -0.00835    0.00897   -0.05747
 59 H    -0.03733   -0.00534    0.01937
 60 H     0.03266   -0.00662   -0.00988
 61 H     0.00280   -0.00162   -0.05947
 62 H    -0.04088   -0.05053    0.01567
 63 H    -0.01796    0.00589   -0.05822
 64 H     0.00125   -0.03267    0.00871
 65 H    -0.00992    0.03592   -0.00034
 66 O    -0.52972   -0.17208    0.45150
 67 O    -0.11117    0.11821    0.10455
 68 O     0.12920    0.00908    0.06565
 69 O    -0.02376   -0.08207    0.11064
 70 O     0.10498   -0.01832    0.09130
 71 O    -0.09081   -0.14567    0.08256
 72 O    -0.22222   -0.29930    0.17247
 73 O    -0.00437   -0.00941   -0.01591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148049    1.469098   14.203236    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440271    3.684260   14.188990    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734135    1.468969   14.203400    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013609    3.686333   14.197209    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289083    4.402764   16.347459    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009425    2.191104   16.338856    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.709918    4.421391   16.278438    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435567    2.186391   16.300014    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728445    5.920294   14.198329    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013688    8.139796   14.197813    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294257    5.903938   14.207533    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577707    8.143879   14.190095    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577970    6.641120   16.284000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287453    8.851599   16.314414    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005793    6.640771   16.317427    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296226    1.458954   14.202238    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578390    3.688329   14.191676    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154359    4.422223   16.268626    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.557967    2.204291   16.363199    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157390    5.917342   14.189230    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441521    8.137812   14.187634    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717661    8.867592   16.281105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432552    6.643816   16.306849    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147189    8.863493   16.274955    ( 0.0000,  0.0000,  0.0000)
  48 H      0.353825    1.746757   19.717763    ( 0.0000,  0.0000,  0.0000)
  49 H      6.933008    2.750936   17.939396    ( 0.0000,  0.0000,  0.0000)
  50 H      6.481341    2.419787   20.025378    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019494    4.594651   19.657546    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178654    4.525255   18.564777    ( 0.0000,  0.0000,  0.0000)
  53 H      0.777364    3.916214   19.686256    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376053    4.825075   18.534490    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731255    1.501947   20.143039    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669895    3.111006   20.161961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356306    6.112286   19.666174    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358399    7.012990   18.555837    ( 0.0000,  0.0000,  0.0000)
  59 H      6.138610    6.806866   20.095457    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030737    8.986871   19.646986    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196408    8.936328   18.558940    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812958    8.387648   19.695899    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353160    9.302057   18.545188    ( 0.0000,  0.0000,  0.0000)
  64 H      4.680392    5.905592   20.074500    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639182    7.612789   20.081778    ( 0.0000,  0.0000,  0.0000)
  66 O      7.462916    2.568701   19.619850    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036812    4.555484   19.559658    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366260    0.313210   19.548399    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176161    2.319220   20.518992    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490472    6.964272   19.557774    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048861    8.920244   19.555019    ( 0.0000,  0.0000,  0.0000)
  72 O      1.336194    4.783381   19.540305    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136100    6.764173   20.457038    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:07:28  -2.79   +inf  -269.926712    3             
iter:   2  22:08:34  -2.85  -2.39  -269.751476    4             
iter:   3  22:09:40  -3.38  -2.48  -269.523282    3             
iter:   4  22:10:46  -3.89  -2.83  -269.462193    4             
iter:   5  22:11:53  -4.01  -3.22  -269.459133    3             
iter:   6  22:12:59  -4.90  -3.13  -269.451574    3             
iter:   7  22:14:05  -4.25  -3.43  -269.453117    2             
iter:   8  22:15:11  -5.34  -3.44  -269.450032    3             
iter:   9  22:16:17  -5.33  -3.54  -269.448526    3             
iter:  10  22:17:23  -5.47  -3.87  -269.448235    3             
iter:  11  22:18:29  -6.17  -4.10  -269.448166    2             
iter:  12  22:19:35  -5.84  -4.06  -269.448166    2             
iter:  13  22:20:42  -6.20  -4.10  -269.448244    2             
iter:  14  22:21:48  -6.67  -4.44  -269.448152    2             
iter:  15  22:22:54  -6.57  -4.37  -269.448161    2             
iter:  16  22:24:00  -7.44  -4.69  -269.448158    2             

Converged after 16 iterations.

Dipole moment: (46.118238, -8.926059, 0.251960) |e|*Ang

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

Kinetic:       -617.387996
Potential:     +462.684031
External:        +0.000000
XC:            -125.457128
Entropy (-ST):   -0.523673
Local:          +10.974771
--------------------------
Free energy:   -269.709995
Extrapolated:  -269.448158

Fermi level: -2.12138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.39630    0.23497
  0   296     -2.35787    0.22853
  0   297     -2.20985    0.17695
  0   298     -1.86642    0.01811

  1   295     -2.44387    0.24044
  1   296     -2.41317    0.23718
  1   297     -2.31666    0.21894
  1   298     -2.21455    0.17936



Forces in eV/Ang:
  0 Cu    0.00298   -0.00848    0.03259
  1 Cu   -0.00105   -0.00201    0.05112
  2 Cu    0.00412   -0.00233    0.04149
  3 Cu   -0.00131    0.00156    0.03723
  4 Cu   -0.00193   -0.01402   -0.03155
  5 Cu   -0.01044    0.00695    0.03587
  6 Cu   -0.01484   -0.02343   -0.03168
  7 Cu   -0.00421   -0.01562   -0.02806
  8 Cu   -0.04708    0.03034    0.07189
  9 Cu   -0.01765   -0.00223   -0.00345
 10 Cu    0.02333    0.00780    0.01271
 11 Cu    0.02257   -0.00511    0.04128
 12 Cu    0.05226   -0.10892    0.17231
 13 Cu    0.05724    0.00728    0.08975
 14 Cu    0.00571    0.00166   -0.04760
 15 Cu    0.03401    0.00060   -0.04553
 16 Cu   -0.00338    0.00293    0.04863
 17 Cu    0.00771   -0.00076    0.03798
 18 Cu    0.00329    0.00937    0.02763
 19 Cu   -0.01409    0.00142    0.04163
 20 Cu   -0.01492   -0.03315    0.00042
 21 Cu   -0.00310   -0.00907   -0.02169
 22 Cu   -0.01485   -0.00257   -0.04712
 23 Cu   -0.00092    0.00589   -0.00898
 24 Cu    0.00073    0.00353   -0.00243
 25 Cu    0.00546   -0.03125    0.03003
 26 Cu   -0.00180    0.01231   -0.00356
 27 Cu   -0.00195    0.00311   -0.04070
 28 Cu    0.00318   -0.01040   -0.03707
 29 Cu    0.01098   -0.02233   -0.02342
 30 Cu   -0.00486    0.00136    0.04888
 31 Cu    0.00344   -0.00082    0.04080
 32 Cu   -0.00087   -0.00378   -0.04948
 33 Cu   -0.00321   -0.02028   -0.06241
 34 Cu    0.02157    0.01635    0.02590
 35 Cu    0.00157   -0.01602    0.00100
 36 Cu    0.01813    0.01285   -0.03908
 37 Cu   -0.17940    0.14970    0.49683
 38 Cu    0.00263    0.00397    0.04221
 39 Cu    0.00808    0.00415    0.05159
 40 Cu   -0.00981   -0.00575   -0.03815
 41 Cu    0.00658   -0.01325   -0.03185
 42 Cu    0.00356   -0.00584   -0.01429
 43 Cu   -0.00291   -0.00379    0.00236
 44 Cu    0.00489    0.00080   -0.01342
 45 Cu   -0.00453   -0.00190   -0.04327
 46 Cu    0.00399    0.00141   -0.02038
 47 Cu    0.00179    0.00485   -0.05716
 48 H    -0.76794    0.47078   -0.02589
 49 H     0.16924   -0.10481   -1.10377
 50 H     0.39195   -0.13526    0.07634
 51 H     0.04647    0.01183   -0.01574
 52 H     0.00951   -0.00316   -0.11704
 53 H    -0.06068    0.20664   -0.03295
 54 H    -0.00988   -0.00799   -0.10083
 55 H    -0.02349    0.06108    0.03687
 56 H    -0.02431   -0.05058    0.02069
 57 H    -0.06058    0.08403   -0.00151
 58 H    -0.00924    0.01209   -0.07572
 59 H    -0.02539   -0.00057    0.01617
 60 H     0.01771   -0.01738   -0.01034
 61 H     0.00378   -0.00662   -0.08363
 62 H    -0.03277   -0.04727    0.01373
 63 H    -0.01154   -0.00151   -0.08740
 64 H    -0.00731   -0.04244   -0.00039
 65 H    -0.02059    0.05015   -0.01358
 66 O     0.92169    0.00072   -0.11678
 67 O    -0.08944    0.15333    0.14151
 68 O     0.04638    0.10086    0.09746
 69 O    -0.17436   -0.10445    0.31223
 70 O     0.11839   -0.04462    0.10791
 71 O    -0.05812   -0.16392    0.11092
 72 O    -0.26543   -0.38944    0.17125
 73 O    -0.02566   -0.01337    0.02035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146794    1.469661   14.205474    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439325    3.683928   14.189543    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734901    1.468810   14.203925    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014637    3.685768   14.199385    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291837    4.395008   16.355981    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014023    2.191835   16.343455    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710368    4.420737   16.277465    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437654    2.185890   16.298675    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728395    5.920258   14.198333    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013632    8.139713   14.198214    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294493    5.902725   14.208559    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577596    8.144167   14.190561    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577983    6.641248   16.283048    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287391    8.851005   16.313781    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006058    6.639798   16.317199    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296712    1.459199   14.203162    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578481    3.687682   14.191658    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154612    4.422038   16.267867    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547168    2.212391   16.386271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157230    5.916735   14.189859    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441812    8.137431   14.187574    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717272    8.866890   16.280264    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432654    6.643148   16.306689    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147759    8.862440   16.273178    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326205    1.764872   19.709672    ( 0.0000,  0.0000,  0.0000)
  49 H      6.963543    2.738367   17.920712    ( 0.0000,  0.0000,  0.0000)
  50 H      6.511887    2.417572   20.017295    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020936    4.593883   19.656786    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178936    4.522806   18.563329    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773588    3.920905   19.684467    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376032    4.827648   18.533511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733588    1.508436   20.142354    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672400    3.103172   20.161013    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354616    6.116725   19.665912    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358216    7.016055   18.554854    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137794    6.807246   20.094808    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030898    8.987924   19.646856    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195534    8.935723   18.558082    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811851    8.390270   19.695956    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353827    9.304222   18.544006    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681527    5.904044   20.074170    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638575    7.613196   20.081383    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438958    2.568736   19.631618    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034577    4.556986   19.560000    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370246    0.315178   19.548628    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176430    2.317088   20.517751    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492717    6.967575   19.558594    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046696    8.914859   19.555275    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329939    4.777973   19.542964    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136848    6.763456   20.455161    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:26:50  -2.75   +inf  -270.041202    4             
iter:   2  22:27:56  -2.78  -2.35  -269.831573    4             
iter:   3  22:29:02  -3.31  -2.44  -269.554559    3             
iter:   4  22:30:08  -3.83  -2.79  -269.483666    4             
iter:   5  22:31:15  -3.98  -3.19  -269.478882    3             
iter:   6  22:32:21  -4.90  -3.13  -269.471682    3             
iter:   7  22:33:27  -4.21  -3.40  -269.474265    2             
iter:   8  22:34:33  -5.25  -3.42  -269.470662    3             
iter:   9  22:35:39  -5.35  -3.50  -269.468916    3             
iter:  10  22:36:46  -5.31  -3.76  -269.468435    3             
iter:  11  22:37:52  -6.10  -4.11  -269.468355    2             
iter:  12  22:38:58  -5.80  -4.06  -269.468335    2             
iter:  13  22:40:04  -6.18  -4.09  -269.468424    2             
iter:  14  22:41:10  -6.60  -4.41  -269.468328    2             
iter:  15  22:42:16  -6.63  -4.33  -269.468331    2             
iter:  16  22:43:23  -7.28  -4.62  -269.468328    2             
iter:  17  22:44:29  -7.89  -4.76  -269.468334    2             

Converged after 17 iterations.

Dipole moment: (46.018491, -8.289934, 0.211102) |e|*Ang

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

Kinetic:       -614.273200
Potential:     +460.420372
External:        +0.000000
XC:            -126.323865
Entropy (-ST):   -0.523788
Local:          +10.970254
--------------------------
Free energy:   -269.730228
Extrapolated:  -269.468334

Fermi level: -2.15392

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42896    0.23498
  0   296     -2.38914    0.22828
  0   297     -2.24110    0.17628
  0   298     -1.89998    0.01829

  1   295     -2.47689    0.24048
  1   296     -2.44656    0.23728
  1   297     -2.34729    0.21841
  1   298     -2.24636    0.17898



Forces in eV/Ang:
  0 Cu    0.00354   -0.00939    0.03311
  1 Cu   -0.00100   -0.00205    0.05296
  2 Cu    0.00419   -0.00244    0.04300
  3 Cu   -0.00167    0.00199    0.03937
  4 Cu   -0.00053   -0.01296   -0.02491
  5 Cu   -0.01200    0.00817    0.03935
  6 Cu   -0.01648   -0.02330   -0.02856
  7 Cu   -0.00338   -0.01587   -0.02517
  8 Cu   -0.05250    0.03453    0.08086
  9 Cu   -0.01121   -0.00332   -0.00982
 10 Cu    0.02141    0.01097    0.01478
 11 Cu    0.02182   -0.00409    0.04082
 12 Cu    0.03193   -0.02941    0.12833
 13 Cu   -0.00208   -0.01568    0.05877
 14 Cu    0.01205    0.00184   -0.04068
 15 Cu    0.01399    0.00201   -0.03463
 16 Cu   -0.00388    0.00338    0.05038
 17 Cu    0.00754   -0.00067    0.03965
 18 Cu    0.00310    0.01010    0.02844
 19 Cu   -0.01485    0.00182    0.04327
 20 Cu   -0.01476   -0.03392    0.00357
 21 Cu   -0.00233   -0.01069   -0.01621
 22 Cu   -0.01508   -0.00204   -0.04587
 23 Cu    0.00072    0.00277   -0.01048
 24 Cu    0.00433    0.00021   -0.00479
 25 Cu    0.00415   -0.03416    0.03456
 26 Cu   -0.00250    0.01021   -0.00819
 27 Cu   -0.00721   -0.00707   -0.03279
 28 Cu    0.00754   -0.00688   -0.03401
 29 Cu    0.01710   -0.03198   -0.02262
 30 Cu   -0.00546    0.00076    0.05055
 31 Cu    0.00364   -0.00087    0.04198
 32 Cu    0.00009   -0.00380   -0.04569
 33 Cu   -0.00286   -0.02175   -0.06069
 34 Cu    0.02877    0.01988    0.03789
 35 Cu   -0.00186   -0.02135    0.01246
 36 Cu    0.02041    0.00826   -0.02334
 37 Cu   -0.05535    0.05871    0.33903
 38 Cu    0.00330    0.00403    0.04379
 39 Cu    0.00903    0.00402    0.05265
 40 Cu   -0.00999   -0.00607   -0.03647
 41 Cu    0.00668   -0.01342   -0.03218
 42 Cu    0.00320   -0.00580   -0.01350
 43 Cu   -0.00300   -0.00212   -0.00325
 44 Cu    0.00174    0.00478   -0.01502
 45 Cu    0.00253    0.00225   -0.04131
 46 Cu    0.00544   -0.00065   -0.01956
 47 Cu   -0.01119    0.02612   -0.04703
 48 H    -0.40813   -0.01791    0.07869
 49 H     0.07646   -0.04954   -1.03900
 50 H    -0.76324   -0.31825    0.55217
 51 H    -0.03022    0.00969    0.00078
 52 H    -0.01275    0.00578   -0.01691
 53 H    -0.16138    0.06798    0.00538
 54 H    -0.03022   -0.03650    0.05701
 55 H    -0.14150   -0.14195   -0.02119
 56 H    -0.09604    0.05923    0.00101
 57 H    -0.02504    0.02758    0.01634
 58 H     0.00634    0.00937    0.00435
 59 H    -0.02488   -0.00004    0.02437
 60 H    -0.04836   -0.02730    0.00032
 61 H    -0.00859   -0.01581   -0.00237
 62 H     0.03052    0.02251    0.00605
 63 H    -0.00428   -0.00494   -0.00884
 64 H    -0.01669   -0.04106   -0.00326
 65 H    -0.03145    0.05076   -0.01979
 66 O     2.06790    0.61941   -0.72611
 67 O     0.02000    0.16153    0.01712
 68 O    -0.05751    0.07132    0.02195
 69 O    -0.23364   -0.04345    0.48945
 70 O     0.06301    0.00768   -0.00034
 71 O     0.03634   -0.16143    0.01377
 72 O    -0.11937   -0.19605   -0.03695
 73 O    -0.03326   -0.00793    0.03692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146676    1.469733   14.205660    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439298    3.683914   14.189525    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734944    1.468827   14.203961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014691    3.685752   14.199492    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291908    4.394955   16.356267    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013999    2.191779   16.343577    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710409    4.420726   16.277390    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437683    2.185883   16.298612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728397    5.920256   14.198312    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013644    8.139705   14.198209    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294503    5.902643   14.208640    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577590    8.144184   14.190547    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577964    6.641220   16.282988    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287410    8.850993   16.313725    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006101    6.639710   16.317161    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296782    1.459241   14.203261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578475    3.687624   14.191695    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154647    4.422036   16.267844    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547069    2.212504   16.387063    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157223    5.916722   14.189856    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441815    8.137438   14.187546    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717279    8.866886   16.280184    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432667    6.643129   16.306656    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147730    8.862498   16.273085    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325164    1.764836   19.709694    ( 0.0000,  0.0000,  0.0000)
  49 H      6.964346    2.738009   17.919147    ( 0.0000,  0.0000,  0.0000)
  50 H      6.509480    2.416736   20.018746    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020873    4.593880   19.656774    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178907    4.522769   18.563256    ( 0.0000,  0.0000,  0.0000)
  53 H      0.773231    3.921191   19.684465    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375965    4.827625   18.533636    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733227    1.508017   20.142201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672141    3.103356   20.160916    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354546    6.116861   19.665941    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358228    7.016143   18.554842    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137760    6.807263   20.094825    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030781    8.987884   19.646854    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195498    8.935672   18.558050    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811922    8.390409   19.695956    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353851    9.304253   18.543954    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681512    5.903937   20.074140    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638494    7.613298   20.081319    ( 0.0000,  0.0000,  0.0000)
  66 O      7.443974    2.570294   19.629471    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034642    4.557299   19.560040    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370059    0.315478   19.548683    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175941    2.316972   20.518752    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492852    6.967647   19.558590    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046790    8.914485   19.555312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329654    4.777575   19.542875    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136775    6.763426   20.455239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:46:58  -4.96   +inf  -269.487413    3             
iter:   2  22:48:05  -5.72  -3.74  -269.487097    3             
iter:   3  22:49:11  -6.00  -3.85  -269.486760    3             
iter:   4  22:50:17  -5.75  -3.92  -269.486473    3             
iter:   5  22:51:23  -6.24  -4.14  -269.486458    2             
iter:   6  22:52:29  -6.32  -4.26  -269.486336    2             
iter:   7  22:53:35  -6.91  -4.48  -269.486283    2             
iter:   8  22:54:41  -7.52  -4.50  -269.486286    2             

Converged after 8 iterations.

Dipole moment: (46.095344, -8.253344, 0.215154) |e|*Ang

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

Kinetic:       -614.162868
Potential:     +460.286099
External:        +0.000000
XC:            -126.297930
Entropy (-ST):   -0.523880
Local:          +10.950354
--------------------------
Free energy:   -269.748226
Extrapolated:  -269.486286

Fermi level: -2.15136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42652    0.23500
  0   296     -2.38665    0.22829
  0   297     -2.23864    0.17633
  0   298     -1.89724    0.01825

  1   295     -2.47435    0.24049
  1   296     -2.44399    0.23728
  1   297     -2.34462    0.21838
  1   298     -2.24372    0.17894



Forces in eV/Ang:
  0 Cu    0.00350   -0.00930    0.03172
  1 Cu   -0.00108   -0.00216    0.05139
  2 Cu    0.00431   -0.00237    0.04161
  3 Cu   -0.00163    0.00195    0.03795
  4 Cu   -0.00028   -0.01305   -0.02647
  5 Cu   -0.01170    0.00784    0.03790
  6 Cu   -0.01695   -0.02336   -0.02956
  7 Cu   -0.00380   -0.01607   -0.02645
  8 Cu   -0.05236    0.03442    0.07977
  9 Cu   -0.01167   -0.00358   -0.01017
 10 Cu    0.02153    0.01105    0.01320
 11 Cu    0.02245   -0.00396    0.03966
 12 Cu    0.03058   -0.02896    0.12256
 13 Cu   -0.00214   -0.01566    0.05497
 14 Cu    0.01184    0.00165   -0.04357
 15 Cu    0.01472    0.00176   -0.03949
 16 Cu   -0.00390    0.00322    0.04874
 17 Cu    0.00770   -0.00063    0.03841
 18 Cu    0.00293    0.01002    0.02693
 19 Cu   -0.01499    0.00198    0.04203
 20 Cu   -0.01490   -0.03418    0.00222
 21 Cu   -0.00251   -0.01041   -0.01711
 22 Cu   -0.01508   -0.00130   -0.04704
 23 Cu    0.00115    0.00318   -0.01252
 24 Cu    0.00433    0.00012   -0.00674
 25 Cu    0.00390   -0.03449    0.03304
 26 Cu   -0.00252    0.01089   -0.00951
 27 Cu   -0.00753   -0.00631   -0.03668
 28 Cu    0.00725   -0.00724   -0.03805
 29 Cu    0.01740   -0.03226   -0.02539
 30 Cu   -0.00554    0.00084    0.04917
 31 Cu    0.00369   -0.00100    0.03997
 32 Cu    0.00024   -0.00400   -0.04675
 33 Cu   -0.00264   -0.02200   -0.06220
 34 Cu    0.02878    0.01983    0.03744
 35 Cu   -0.00217   -0.02125    0.01264
 36 Cu    0.02142    0.00839   -0.03065
 37 Cu   -0.05228    0.05471    0.32099
 38 Cu    0.00349    0.00393    0.04224
 39 Cu    0.00901    0.00403    0.05150
 40 Cu   -0.00968   -0.00626   -0.03813
 41 Cu    0.00649   -0.01331   -0.03369
 42 Cu    0.00340   -0.00516   -0.01507
 43 Cu   -0.00311   -0.00216   -0.00481
 44 Cu    0.00167    0.00466   -0.01741
 45 Cu    0.00265    0.00318   -0.04347
 46 Cu    0.00548   -0.00124   -0.02194
 47 Cu   -0.01101    0.02628   -0.05045
 48 H    -0.34377   -0.07073    0.07655
 49 H     0.07292   -0.04696   -1.03108
 50 H    -0.54494   -0.26029    0.45105
 51 H    -0.03079    0.01030    0.00073
 52 H    -0.01249    0.00656   -0.01575
 53 H    -0.17175    0.04107    0.00583
 54 H    -0.03100   -0.03773    0.05355
 55 H    -0.13119   -0.13085   -0.01575
 56 H    -0.08617    0.05413    0.00339
 57 H    -0.02093    0.02258    0.01626
 58 H     0.00700    0.00931    0.00471
 59 H    -0.02668   -0.00029    0.02493
 60 H    -0.04537   -0.02844   -0.00011
 61 H    -0.00821   -0.01672   -0.00338
 62 H     0.03234    0.02198    0.00554
 63 H    -0.00483   -0.00387   -0.00496
 64 H    -0.01597   -0.03830   -0.00284
 65 H    -0.03000    0.04664   -0.01893
 66 O     1.72110    0.60045   -0.59784
 67 O     0.01823    0.15588    0.01663
 68 O    -0.04410    0.05228    0.01848
 69 O    -0.21685   -0.04608    0.47273
 70 O     0.06055    0.01228   -0.00043
 71 O     0.02981   -0.15491    0.01607
 72 O    -0.09447   -0.15511   -0.03511
 73 O    -0.03098   -0.00643    0.03351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146443    1.469876   14.206027    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439245    3.683885   14.189489    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735030    1.468862   14.204027    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014801    3.685719   14.199703    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292046    4.394853   16.356820    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013948    2.191662   16.343808    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710492    4.420699   16.277236    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437741    2.185866   16.298476    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728400    5.920253   14.198267    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013666    8.139687   14.198196    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294522    5.902477   14.208798    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577578    8.144220   14.190517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577923    6.641163   16.282860    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287447    8.850970   16.313607    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006188    6.639531   16.317080    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.296924    1.459325   14.203461    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578462    3.687507   14.191771    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154718    4.422027   16.267784    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546887    2.212716   16.388599    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157209    5.916694   14.189847    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441820    8.137449   14.187484    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717294    8.866879   16.280019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432693    6.643085   16.306587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147672    8.862614   16.272895    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323237    1.764620   19.709696    ( 0.0000,  0.0000,  0.0000)
  49 H      6.966082    2.737242   17.916229    ( 0.0000,  0.0000,  0.0000)
  50 H      6.505149    2.415207   20.021393    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020749    4.593869   19.656747    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178850    4.522687   18.563105    ( 0.0000,  0.0000,  0.0000)
  53 H      0.772490    3.921715   19.684457    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375830    4.827588   18.533876    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732527    1.507188   20.141887    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671643    3.103722   20.160705    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354413    6.117136   19.665997    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358253    7.016332   18.554812    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137693    6.807298   20.094849    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030553    8.987806   19.646848    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195424    8.935564   18.557977    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812068    8.390706   19.695953    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353904    9.304326   18.543854    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681487    5.903729   20.074074    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638333    7.613488   20.081189    ( 0.0000,  0.0000,  0.0000)
  66 O      7.453078    2.573379   19.625433    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034770    4.557895   19.560117    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369708    0.316056   19.548786    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175019    2.316727   20.520677    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493115    6.967816   19.558581    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046962    8.913753   19.555394    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329153    4.776903   19.542702    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136635    6.763367   20.455384    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:58:12  -4.45   +inf  -269.516030    3             
iter:   2  22:59:18  -5.42  -3.51  -269.514441    3             
iter:   3  23:00:24  -5.58  -3.70  -269.514108    3             
iter:   4  23:01:30  -5.41  -3.63  -269.512761    3             
iter:   5  23:02:36  -5.65  -3.89  -269.512578    3             
iter:   6  23:03:42  -5.85  -4.13  -269.512415    3             
iter:   7  23:04:48  -6.48  -4.34  -269.512320    2             
iter:   8  23:05:54  -7.82  -4.35  -269.512315    2             

Converged after 8 iterations.

Dipole moment: (46.222255, -8.182376, 0.219152) |e|*Ang

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

Kinetic:       -614.517094
Potential:     +460.521382
External:        +0.000000
XC:            -126.192508
Entropy (-ST):   -0.523908
Local:          +10.937859
--------------------------
Free energy:   -269.774269
Extrapolated:  -269.512315

Fermi level: -2.14875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42404    0.23502
  0   296     -2.38406    0.22829
  0   297     -2.23609    0.17636
  0   298     -1.89456    0.01824

  1   295     -2.47180    0.24049
  1   296     -2.44142    0.23729
  1   297     -2.34190    0.21835
  1   298     -2.24115    0.17896



Forces in eV/Ang:
  0 Cu    0.00355   -0.00978    0.02840
  1 Cu   -0.00100   -0.00238    0.04819
  2 Cu    0.00411   -0.00298    0.03849
  3 Cu   -0.00164    0.00170    0.03505
  4 Cu   -0.00022   -0.01272   -0.02509
  5 Cu   -0.01240    0.00824    0.03901
  6 Cu   -0.01663   -0.02302   -0.02771
  7 Cu   -0.00334   -0.01607   -0.02585
  8 Cu   -0.05133    0.03496    0.07952
  9 Cu   -0.01248   -0.00359   -0.00816
 10 Cu    0.02003    0.01206    0.01294
 11 Cu    0.02242   -0.00356    0.03935
 12 Cu    0.02831   -0.02559    0.11455
 13 Cu   -0.00478   -0.01501    0.05217
 14 Cu    0.01055    0.00168   -0.04500
 15 Cu    0.01598    0.00263   -0.04430
 16 Cu   -0.00382    0.00391    0.04588
 17 Cu    0.00757   -0.00039    0.03520
 18 Cu    0.00296    0.01055    0.02384
 19 Cu   -0.01467    0.00216    0.03895
 20 Cu   -0.01453   -0.03480    0.00240
 21 Cu   -0.00198   -0.01043   -0.01611
 22 Cu   -0.01535   -0.00122   -0.04572
 23 Cu    0.00087    0.00201   -0.01131
 24 Cu    0.00503   -0.00043   -0.00679
 25 Cu    0.00466   -0.03485    0.03297
 26 Cu   -0.00199    0.01051   -0.00862
 27 Cu   -0.00603   -0.00640   -0.03941
 28 Cu    0.00737   -0.00875   -0.03995
 29 Cu    0.01676   -0.03277   -0.02698
 30 Cu   -0.00539    0.00015    0.04596
 31 Cu    0.00361   -0.00121    0.03710
 32 Cu    0.00052   -0.00387   -0.04525
 33 Cu   -0.00300   -0.02211   -0.06010
 34 Cu    0.02944    0.02038    0.03725
 35 Cu   -0.00132   -0.02069    0.01475
 36 Cu    0.02379    0.01086   -0.03956
 37 Cu   -0.04527    0.04694    0.29152
 38 Cu    0.00336    0.00459    0.03924
 39 Cu    0.00881    0.00418    0.04821
 40 Cu   -0.01023   -0.00648   -0.03813
 41 Cu    0.00667   -0.01362   -0.03419
 42 Cu    0.00313   -0.00512   -0.01468
 43 Cu   -0.00359   -0.00319   -0.00300
 44 Cu    0.00039    0.00502   -0.01614
 45 Cu    0.00145    0.00285   -0.04357
 46 Cu    0.00471   -0.00174   -0.02353
 47 Cu   -0.00982    0.02399   -0.05297
 48 H    -0.23034   -0.15698    0.07224
 49 H     0.06786   -0.04257   -1.01296
 50 H    -0.18969   -0.15673    0.28421
 51 H    -0.03230    0.01100    0.00197
 52 H    -0.01198    0.00788   -0.01190
 53 H    -0.18862   -0.00758    0.00771
 54 H    -0.03200   -0.03906    0.04723
 55 H    -0.11098   -0.11048   -0.00377
 56 H    -0.06671    0.04372    0.00999
 57 H    -0.01306    0.01311    0.01703
 58 H     0.00801    0.00927    0.00667
 59 H    -0.02858   -0.00042    0.02667
 60 H    -0.03978   -0.02994    0.00066
 61 H    -0.00705   -0.01820   -0.00339
 62 H     0.03424    0.02032    0.00620
 63 H    -0.00610   -0.00156    0.00296
 64 H    -0.01472   -0.03374   -0.00121
 65 H    -0.02714    0.03926   -0.01621
 66 O     1.13716    0.57936   -0.38415
 67 O     0.01772    0.14323    0.01428
 68 O    -0.03242    0.03272    0.01556
 69 O    -0.16106   -0.05237    0.43887
 70 O     0.05135    0.01911   -0.00093
 71 O     0.02046   -0.13902    0.01763
 72 O    -0.05244   -0.08750   -0.02627
 73 O    -0.02835   -0.00332    0.02974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146091    1.470093   14.206586    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439159    3.683836   14.189442    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735153    1.468914   14.204125    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014971    3.685666   14.200030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292246    4.394715   16.357625    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013854    2.191478   16.344139    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710622    4.420652   16.277001    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437832    2.185838   16.298253    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728406    5.920241   14.198200    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013704    8.139654   14.198176    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294553    5.902219   14.209037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577561    8.144271   14.190475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577864    6.641072   16.282657    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287504    8.850932   16.313424    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006322    6.639249   16.316952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297145    1.459454   14.203770    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578444    3.687326   14.191897    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154829    4.422011   16.267668    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546646    2.213000   16.390836    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157185    5.916643   14.189838    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441823    8.137465   14.187392    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717313    8.866864   16.279770    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432731    6.643008   16.306478    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147586    8.862784   16.272597    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320702    1.763946   19.709599    ( 0.0000,  0.0000,  0.0000)
  49 H      6.969005    2.735969   17.912235    ( 0.0000,  0.0000,  0.0000)
  50 H      6.499778    2.413259   20.024787    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020558    4.593844   19.656702    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178765    4.522545   18.562874    ( 0.0000,  0.0000,  0.0000)
  53 H      0.771295    3.922377   19.684444    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375621    4.827554   18.534213    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731529    1.505966   20.141407    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670948    3.104259   20.160363    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354235    6.117551   19.666080    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358294    7.016651   18.554764    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137592    6.807358   20.094876    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030226    8.987691   19.646839    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195309    8.935386   18.557853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812302    8.391193   19.695944    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353995    9.304466   18.543719    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681464    5.903423   20.073970    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638094    7.613743   20.080991    ( 0.0000,  0.0000,  0.0000)
  66 O      7.464624    2.578032   19.619953    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034970    4.558728   19.560228    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369203    0.316909   19.548930    ( 0.0000,  0.0000,  0.0000)
  69 O      5.173834    2.316322   20.523425    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493478    6.968128   19.558564    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047188    8.912696   19.555530    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328558    4.776183   19.542469    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136435    6.763284   20.455586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:12:02  -4.19   +inf  -269.540426    3             
iter:   2  23:13:08  -5.34  -3.44  -269.537663    3             
iter:   3  23:14:14  -5.13  -3.68  -269.537631    3             
iter:   4  23:15:20  -5.23  -3.45  -269.535262    3             
iter:   5  23:16:26  -5.39  -3.75  -269.534840    3             
iter:   6  23:17:32  -5.61  -4.00  -269.534558    3             
iter:   7  23:18:38  -6.10  -4.21  -269.534413    3             
iter:   8  23:19:44  -7.35  -4.29  -269.534393    2             
iter:   9  23:20:50  -6.17  -4.37  -269.534454    2             
iter:  10  23:21:56  -7.06  -4.62  -269.534473    2             
iter:  11  23:23:02  -6.82  -4.57  -269.534409    2             
iter:  12  23:24:08  -8.04  -4.86  -269.534422    2             

Converged after 12 iterations.

Dipole moment: (46.358404, -8.074973, 0.221869) |e|*Ang

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

Kinetic:       -615.542975
Potential:     +461.313146
External:        +0.000000
XC:            -125.996517
Entropy (-ST):   -0.523818
Local:          +10.953834
--------------------------
Free energy:   -269.796331
Extrapolated:  -269.534422

Fermi level: -2.14513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42040    0.23502
  0   296     -2.38037    0.22828
  0   297     -2.23236    0.17631
  0   298     -1.89108    0.01827

  1   295     -2.46831    0.24050
  1   296     -2.43781    0.23729
  1   297     -2.33853    0.21843
  1   298     -2.23773    0.17907



Forces in eV/Ang:
  0 Cu    0.00351   -0.00931    0.03446
  1 Cu   -0.00116   -0.00198    0.05404
  2 Cu    0.00444   -0.00227    0.04446
  3 Cu   -0.00163    0.00219    0.04049
  4 Cu    0.00018   -0.01276   -0.02431
  5 Cu   -0.01202    0.00852    0.04035
  6 Cu   -0.01730   -0.02335   -0.02688
  7 Cu   -0.00362   -0.01586   -0.02385
  8 Cu   -0.04943    0.03267    0.07755
  9 Cu   -0.00965   -0.00339   -0.00966
 10 Cu    0.02099    0.01037    0.01234
 11 Cu    0.02160   -0.00413    0.03824
 12 Cu    0.03012   -0.02698    0.12005
 13 Cu   -0.00108   -0.01516    0.05524
 14 Cu    0.01277    0.00094   -0.03480
 15 Cu    0.01148    0.00276   -0.02995
 16 Cu   -0.00407    0.00314    0.05169
 17 Cu    0.00775   -0.00076    0.04115
 18 Cu    0.00290    0.00996    0.02973
 19 Cu   -0.01517    0.00190    0.04484
 20 Cu   -0.01503   -0.03481    0.00388
 21 Cu   -0.00241   -0.01073   -0.01473
 22 Cu   -0.01541   -0.00139   -0.04499
 23 Cu    0.00181    0.00300   -0.01189
 24 Cu    0.00468    0.00011   -0.00586
 25 Cu    0.00308   -0.03290    0.03149
 26 Cu   -0.00304    0.00980   -0.00886
 27 Cu   -0.00734   -0.00658   -0.02879
 28 Cu    0.00740   -0.00580   -0.03231
 29 Cu    0.01694   -0.03064   -0.01994
 30 Cu   -0.00568    0.00091    0.05203
 31 Cu    0.00376   -0.00078    0.04290
 32 Cu    0.00047   -0.00357   -0.04397
 33 Cu   -0.00268   -0.02253   -0.06018
 34 Cu    0.02646    0.01895    0.03881
 35 Cu   -0.00305   -0.02042    0.01660
 36 Cu    0.01901    0.00528   -0.02232
 37 Cu   -0.03677    0.04108    0.28209
 38 Cu    0.00368    0.00385    0.04497
 39 Cu    0.00914    0.00387    0.05419
 40 Cu   -0.00961   -0.00656   -0.03689
 41 Cu    0.00656   -0.01337   -0.03230
 42 Cu    0.00361   -0.00504   -0.01432
 43 Cu   -0.00285   -0.00162   -0.00489
 44 Cu    0.00175    0.00561   -0.01636
 45 Cu    0.00324    0.00216   -0.03601
 46 Cu    0.00592    0.00004   -0.01723
 47 Cu   -0.01139    0.02670   -0.04129
 48 H    -0.09632   -0.23198    0.05762
 49 H     0.06491   -0.03629   -0.98195
 50 H     0.20541   -0.01997    0.08660
 51 H    -0.03278    0.01144    0.00210
 52 H    -0.01217    0.01003   -0.00476
 53 H    -0.20290   -0.06941    0.00518
 54 H    -0.03370   -0.04202    0.03623
 55 H    -0.08288   -0.07584    0.01641
 56 H    -0.03841    0.02174    0.02288
 57 H    -0.00245    0.00059    0.01505
 58 H     0.00984    0.00785    0.01022
 59 H    -0.03097   -0.00074    0.02734
 60 H    -0.03079   -0.03136    0.00046
 61 H    -0.00614   -0.02013   -0.00121
 62 H     0.03619    0.01522    0.00518
 63 H    -0.00762    0.00263    0.01217
 64 H    -0.01360   -0.02688   -0.00039
 65 H    -0.02368    0.02865   -0.01382
 66 O     0.43229    0.52263   -0.14434
 67 O     0.01059    0.12728    0.00181
 68 O    -0.01762    0.02178   -0.00255
 69 O    -0.16464   -0.06702    0.39695
 70 O     0.03569    0.02720   -0.01087
 71 O     0.00198   -0.11801    0.00947
 72 O    -0.00977   -0.02274   -0.02579
 73 O    -0.02974    0.00126    0.01962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145610    1.470385   14.207358    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439047    3.683765   14.189378    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735321    1.468978   14.204258    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015209    3.685588   14.200487    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292525    4.394532   16.358742    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013723    2.191210   16.344597    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710816    4.420573   16.276717    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437941    2.185794   16.297993    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728417    5.920221   14.198106    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013759    8.139604   14.198153    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294593    5.901865   14.209365    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577533    8.144337   14.190418    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577778    6.640939   16.282413    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287585    8.850891   16.313205    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006510    6.638855   16.316802    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297447    1.459628   14.204218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578412    3.687070   14.192093    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.154964    4.421959   16.267566    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546374    2.213346   16.393866    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157153    5.916571   14.189824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441830    8.137489   14.187267    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717345    8.866836   16.279458    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432788    6.642895   16.306352    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147460    8.863027   16.272228    ( 0.0000,  0.0000,  0.0000)
  48 H      0.317947    1.762468   19.709272    ( 0.0000,  0.0000,  0.0000)
  49 H      6.973471    2.734052   17.907368    ( 0.0000,  0.0000,  0.0000)
  50 H      6.494685    2.411360   20.028249    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020291    4.593801   19.656634    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178647    4.522330   18.562570    ( 0.0000,  0.0000,  0.0000)
  53 H      0.769520    3.922986   19.684408    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375319    4.827525   18.534614    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730299    1.504404   20.140789    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670137    3.104919   20.159895    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354043    6.118098   19.666185    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358362    7.017129   18.554702    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137448    6.807450   20.094897    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029817    8.987531   19.646824    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195146    8.935116   18.557672    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812645    8.391907   19.695921    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354133    9.304711   18.543574    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681454    5.903031   20.073817    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637777    7.614025   20.080720    ( 0.0000,  0.0000,  0.0000)
  66 O      7.476182    2.584277   19.613649    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035225    4.559758   19.560328    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368557    0.318080   19.549048    ( 0.0000,  0.0000,  0.0000)
  69 O      5.172326    2.315665   20.526927    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493894    6.968653   19.558498    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047403    8.911345   19.555697    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328019    4.775673   19.542168    ( 0.0000,  0.0000,  0.0000)
  73 O      5.136160    6.763189   20.455810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:25:53  -4.03   +inf  -269.562996    3             
iter:   2  23:27:00  -4.37  -3.13  -269.558009    3             
iter:   3  23:28:06  -4.94  -3.22  -269.550459    3             
iter:   4  23:29:12  -4.94  -3.55  -269.547803    3             
iter:   5  23:30:18  -5.38  -3.73  -269.547504    3             
iter:   6  23:31:24  -5.43  -3.81  -269.547002    3             
iter:   7  23:32:30  -5.97  -3.97  -269.546794    3             
iter:   8  23:33:36  -6.79  -4.03  -269.546731    2             
iter:   9  23:34:42  -6.04  -4.18  -269.546852    2             
iter:  10  23:35:48  -7.26  -4.39  -269.546767    2             
iter:  11  23:36:54  -7.45  -4.67  -269.546787    2             

Converged after 11 iterations.

Dipole moment: (46.458234, -7.934977, 0.225206) |e|*Ang

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

Kinetic:       -616.334507
Potential:     +461.899758
External:        +0.000000
XC:            -125.797489
Entropy (-ST):   -0.523800
Local:          +10.947352
--------------------------
Free energy:   -269.808687
Extrapolated:  -269.546787

Fermi level: -2.14224

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41766    0.23504
  0   296     -2.37747    0.22828
  0   297     -2.22945    0.17629
  0   298     -1.88819    0.01827

  1   295     -2.46552    0.24051
  1   296     -2.43502    0.23730
  1   297     -2.33563    0.21842
  1   298     -2.23498    0.17914



Forces in eV/Ang:
  0 Cu    0.00353   -0.00951    0.03482
  1 Cu   -0.00093   -0.00201    0.05447
  2 Cu    0.00424   -0.00252    0.04499
  3 Cu   -0.00181    0.00213    0.04121
  4 Cu    0.00039   -0.01253   -0.02257
  5 Cu   -0.01287    0.00924    0.04212
  6 Cu   -0.01712   -0.02319   -0.02484
  7 Cu   -0.00311   -0.01561   -0.02233
  8 Cu   -0.04685    0.03196    0.07407
  9 Cu   -0.00936   -0.00314   -0.00912
 10 Cu    0.01958    0.01061    0.01066
 11 Cu    0.02117   -0.00429    0.03659
 12 Cu    0.02720   -0.02322    0.11211
 13 Cu   -0.00312   -0.01475    0.05408
 14 Cu    0.01249    0.00060   -0.03152
 15 Cu    0.01265    0.00343   -0.02888
 16 Cu   -0.00389    0.00344    0.05240
 17 Cu    0.00766   -0.00072    0.04150
 18 Cu    0.00290    0.01024    0.03022
 19 Cu   -0.01485    0.00193    0.04520
 20 Cu   -0.01467   -0.03547    0.00450
 21 Cu   -0.00189   -0.01102   -0.01319
 22 Cu   -0.01560   -0.00151   -0.04331
 23 Cu    0.00135    0.00224   -0.01159
 24 Cu    0.00516   -0.00003   -0.00629
 25 Cu    0.00364   -0.03230    0.02952
 26 Cu   -0.00260    0.00894   -0.00902
 27 Cu   -0.00545   -0.00622   -0.02712
 28 Cu    0.00683   -0.00645   -0.02999
 29 Cu    0.01583   -0.02966   -0.01817
 30 Cu   -0.00550    0.00055    0.05241
 31 Cu    0.00371   -0.00080    0.04368
 32 Cu    0.00091   -0.00317   -0.04198
 33 Cu   -0.00301   -0.02295   -0.05814
 34 Cu    0.02545    0.01888    0.03815
 35 Cu   -0.00278   -0.01927    0.01831
 36 Cu    0.02023    0.00697   -0.02590
 37 Cu   -0.02482    0.02771    0.23979
 38 Cu    0.00351    0.00414    0.04561
 39 Cu    0.00891    0.00386    0.05446
 40 Cu   -0.00997   -0.00678   -0.03652
 41 Cu    0.00658   -0.01350   -0.03224
 42 Cu    0.00327   -0.00505   -0.01389
 43 Cu   -0.00290   -0.00199   -0.00436
 44 Cu    0.00073    0.00619   -0.01576
 45 Cu    0.00274    0.00121   -0.03213
 46 Cu    0.00529    0.00072   -0.01649
 47 Cu   -0.01009    0.02355   -0.03898
 48 H    -0.01264   -0.24132    0.03997
 49 H     0.05455   -0.02666   -0.94252
 50 H     0.53518    0.11125   -0.08292
 51 H    -0.03084    0.01255    0.00376
 52 H    -0.01156    0.01226    0.00392
 53 H    -0.21015   -0.11574    0.00461
 54 H    -0.03413   -0.04272    0.02199
 55 H    -0.04772   -0.03244    0.04251
 56 H     0.00044   -0.01243    0.04301
 57 H     0.00857   -0.01145    0.01489
 58 H     0.01121    0.00741    0.01252
 59 H    -0.03554   -0.00068    0.03050
 60 H    -0.01785   -0.03313    0.00200
 61 H    -0.00482   -0.02242    0.00300
 62 H     0.03472    0.00794    0.00697
 63 H    -0.00922    0.00688    0.01951
 64 H    -0.01203   -0.01952    0.00213
 65 H    -0.01940    0.01674   -0.00945
 66 O    -0.14339    0.38672    0.09980
 67 O     0.00434    0.10747   -0.00694
 68 O    -0.00435    0.01009   -0.00796
 69 O    -0.13144   -0.07388    0.32639
 70 O     0.02272    0.03390   -0.01257
 71 O    -0.01746   -0.09291    0.00348
 72 O     0.03037    0.04300   -0.00698
 73 O    -0.02490    0.00597    0.01162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.145014    1.470748   14.208325    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438912    3.683674   14.189299    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735528    1.469055   14.204417    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015512    3.685484   14.201067    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292868    4.394323   16.360128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013547    2.190864   16.345171    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711074    4.420462   16.276400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438072    2.185739   16.297701    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728431    5.920191   14.197987    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013832    8.139537   14.198125    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294643    5.901417   14.209769    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577497    8.144414   14.190346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577673    6.640766   16.282138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287689    8.850847   16.312960    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006748    6.638355   16.316640    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297826    1.459849   14.204801    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578368    3.686743   14.192367    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155125    4.421877   16.267466    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546117    2.213701   16.397514    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157113    5.916476   14.189806    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441834    8.137523   14.187111    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717387    8.866791   16.279102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432860    6.642748   16.306213    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147300    8.863331   16.271800    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315300    1.760194   19.708614    ( 0.0000,  0.0000,  0.0000)
  49 H      6.979451    2.731509   17.901892    ( 0.0000,  0.0000,  0.0000)
  50 H      6.491340    2.410083   20.030989    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019960    4.593743   19.656550    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178499    4.522052   18.562232    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767146    3.923354   19.684343    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374925    4.827502   18.535013    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729002    1.502696   20.140144    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669390    3.105551   20.159387    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353883    6.118724   19.666311    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358461    7.017761   18.554636    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137242    6.807573   20.094925    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029386    8.987322   19.646810    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194941    8.934745   18.557457    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813090    8.392818   19.695892    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354311    9.305079   18.543449    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681462    5.902584   20.073628    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637402    7.614285   20.080394    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485223    2.591462   19.607577    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035508    4.560893   19.560382    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367821    0.319525   19.549118    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170635    2.314732   20.530857    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494306    6.969416   19.558378    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047524    8.909815   19.555870    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327707    4.775650   19.541884    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135832    6.763102   20.456023    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:45  -4.02   +inf  -269.572482    4             
iter:   2  23:40:51  -4.21  -3.07  -269.566623    3             
iter:   3  23:41:57  -4.87  -3.15  -269.555229    3             
iter:   4  23:43:03  -4.94  -3.57  -269.552712    3             
iter:   5  23:44:09  -5.49  -3.75  -269.552544    3             
iter:   6  23:45:15  -5.56  -3.80  -269.552025    3             
iter:   7  23:46:21  -5.95  -4.03  -269.551850    2             
iter:   8  23:47:27  -6.92  -4.05  -269.551795    2             
iter:   9  23:48:33  -6.03  -4.18  -269.551926    2             
iter:  10  23:49:39  -7.21  -4.37  -269.551834    2             
iter:  11  23:50:45  -7.50  -4.67  -269.551857    2             

Converged after 11 iterations.

Dipole moment: (46.513129, -7.768789, 0.227629) |e|*Ang

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

Kinetic:       -617.066145
Potential:     +462.427346
External:        +0.000000
XC:            -125.598851
Entropy (-ST):   -0.523806
Local:          +10.947696
--------------------------
Free energy:   -269.813760
Extrapolated:  -269.551857

Fermi level: -2.14017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41576    0.23506
  0   296     -2.37538    0.22827
  0   297     -2.22731    0.17626
  0   298     -1.88605    0.01826

  1   295     -2.46353    0.24052
  1   296     -2.43310    0.23732
  1   297     -2.33348    0.21840
  1   298     -2.23301    0.17919



Forces in eV/Ang:
  0 Cu    0.00361   -0.00946    0.03502
  1 Cu   -0.00088   -0.00199    0.05472
  2 Cu    0.00424   -0.00244    0.04535
  3 Cu   -0.00178    0.00213    0.04162
  4 Cu    0.00091   -0.01248   -0.02130
  5 Cu   -0.01343    0.01011    0.04357
  6 Cu   -0.01740   -0.02331   -0.02344
  7 Cu   -0.00270   -0.01529   -0.02091
  8 Cu   -0.04345    0.03036    0.06896
  9 Cu   -0.00813   -0.00287   -0.00946
 10 Cu    0.01838    0.01016    0.00842
 11 Cu    0.02032   -0.00463    0.03422
 12 Cu    0.02447   -0.02041    0.10365
 13 Cu   -0.00395   -0.01465    0.05088
 14 Cu    0.01299    0.00026   -0.02896
 15 Cu    0.01339    0.00353   -0.02661
 16 Cu   -0.00399    0.00341    0.05278
 17 Cu    0.00749   -0.00072    0.04175
 18 Cu    0.00294    0.01023    0.03041
 19 Cu   -0.01478    0.00194    0.04548
 20 Cu   -0.01473   -0.03594    0.00499
 21 Cu   -0.00155   -0.01144   -0.01195
 22 Cu   -0.01599   -0.00173   -0.04231
 23 Cu    0.00123    0.00212   -0.01173
 24 Cu    0.00542   -0.00003   -0.00679
 25 Cu    0.00359   -0.03082    0.02681
 26 Cu   -0.00255    0.00794   -0.00961
 27 Cu   -0.00410   -0.00508   -0.02555
 28 Cu    0.00591   -0.00659   -0.02779
 29 Cu    0.01473   -0.02761   -0.01672
 30 Cu   -0.00559    0.00051    0.05274
 31 Cu    0.00361   -0.00079    0.04404
 32 Cu    0.00115   -0.00266   -0.04041
 33 Cu   -0.00315   -0.02367   -0.05709
 34 Cu    0.02334    0.01797    0.03703
 35 Cu   -0.00298   -0.01789    0.01926
 36 Cu    0.02034    0.00742   -0.02720
 37 Cu   -0.01130    0.01292    0.19341
 38 Cu    0.00357    0.00409    0.04585
 39 Cu    0.00899    0.00378    0.05462
 40 Cu   -0.01010   -0.00675   -0.03656
 41 Cu    0.00678   -0.01334   -0.03244
 42 Cu    0.00332   -0.00511   -0.01415
 43 Cu   -0.00261   -0.00175   -0.00457
 44 Cu    0.00031    0.00699   -0.01543
 45 Cu    0.00293   -0.00007   -0.02915
 46 Cu    0.00531    0.00233   -0.01670
 47 Cu   -0.00911    0.02063   -0.03638
 48 H     0.00521   -0.15052    0.01129
 49 H     0.04107   -0.01362   -0.89604
 50 H     0.75111    0.22379   -0.20498
 51 H    -0.02530    0.01401    0.00499
 52 H    -0.01102    0.01493    0.01296
 53 H    -0.20018   -0.13299    0.00078
 54 H    -0.03360   -0.04189    0.00562
 55 H    -0.01304    0.01594    0.07243
 56 H     0.04221   -0.05814    0.07001
 57 H     0.01774   -0.01982    0.01340
 58 H     0.01228    0.00675    0.01309
 59 H    -0.04133   -0.00030    0.03386
 60 H    -0.00320   -0.03456    0.00359
 61 H    -0.00404   -0.02500    0.00934
 62 H     0.03053   -0.00184    0.00899
 63 H    -0.01039    0.01127    0.02160
 64 H    -0.01093   -0.01205    0.00439
 65 H    -0.01561    0.00510   -0.00536
 66 O    -0.48510    0.17139    0.29389
 67 O    -0.00525    0.08862   -0.01531
 68 O     0.00407    0.00987   -0.00988
 69 O    -0.12704   -0.07438    0.25519
 70 O     0.01324    0.03540   -0.01131
 71 O    -0.03690   -0.06985   -0.00587
 72 O     0.04448    0.07174    0.01568
 73 O    -0.01895    0.00958    0.00335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144993    1.470762   14.208361    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438908    3.683670   14.189296    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735535    1.469058   14.204421    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015524    3.685479   14.201089    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292879    4.394318   16.360177    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013539    2.190850   16.345193    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711086    4.420457   16.276393    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438076    2.185737   16.297694    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728432    5.920189   14.197982    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013836    8.139534   14.198124    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294645    5.901400   14.209782    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577496    8.144416   14.190342    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577670    6.640760   16.282130    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287692    8.850846   16.312954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006757    6.638336   16.316636    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297840    1.459858   14.204826    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578365    3.686730   14.192381    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155130    4.421873   16.267463    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546122    2.213700   16.397619    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157112    5.916472   14.189805    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441834    8.137525   14.187105    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717389    8.866788   16.279093    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432862    6.642744   16.306209    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147294    8.863342   16.271788    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315283    1.760121   19.708544    ( 0.0000,  0.0000,  0.0000)
  49 H      6.979713    2.731402   17.901754    ( 0.0000,  0.0000,  0.0000)
  50 H      6.491669    2.410216   20.030850    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019950    4.593742   19.656548    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178493    4.522043   18.562230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.767042    3.923316   19.684336    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374908    4.827501   18.535008    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728999    1.502685   20.140152    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669415    3.105527   20.159393    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353890    6.118737   19.666314    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358467    7.017788   18.554635    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137227    6.807578   20.094929    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029387    8.987311   19.646811    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194934    8.934726   18.557454    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813107    8.392848   19.695893    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354317    9.305101   18.543451    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681464    5.902576   20.073623    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637391    7.614279   20.080385    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484811    2.591545   19.607648    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035509    4.560912   19.560372    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367804    0.319579   19.549112    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170587    2.314684   20.530926    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494306    6.969457   19.558370    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047501    8.909784   19.555867    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327739    4.775727   19.541896    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135825    6.763104   20.456019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:53:36  -5.34   +inf  -269.555228    3             
iter:   2  23:54:42  -4.97  -3.48  -269.554776    2             
iter:   3  23:55:48  -5.80  -3.60  -269.552573    2             
iter:   4  23:56:54  -6.56  -4.38  -269.552602    3             
iter:   5  23:58:00  -7.85  -4.94  -269.552608    2             

Converged after 5 iterations.

Dipole moment: (46.513321, -7.765729, 0.230022) |e|*Ang

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

Kinetic:       -616.897677
Potential:     +462.262808
External:        +0.000000
XC:            -125.620387
Entropy (-ST):   -0.523855
Local:          +10.964576
--------------------------
Free energy:   -269.814536
Extrapolated:  -269.552608

Fermi level: -2.13819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41381    0.23507
  0   296     -2.37341    0.22828
  0   297     -2.22534    0.17627
  0   298     -1.88401    0.01825

  1   295     -2.46152    0.24052
  1   296     -2.43111    0.23732
  1   297     -2.33159    0.21842
  1   298     -2.23095    0.17915



Forces in eV/Ang:
  0 Cu    0.00362   -0.00936    0.03453
  1 Cu   -0.00094   -0.00199    0.05449
  2 Cu    0.00420   -0.00234    0.04497
  3 Cu   -0.00177    0.00213    0.04142
  4 Cu    0.00092   -0.01236   -0.02132
  5 Cu   -0.01344    0.01005    0.04357
  6 Cu   -0.01715   -0.02335   -0.02356
  7 Cu   -0.00260   -0.01531   -0.02110
  8 Cu   -0.04274    0.02967    0.06723
  9 Cu   -0.00717   -0.00233   -0.01101
 10 Cu    0.01829    0.01014    0.00875
 11 Cu    0.01909   -0.00411    0.03322
 12 Cu    0.02503   -0.02293    0.10745
 13 Cu   -0.00293   -0.01495    0.04901
 14 Cu    0.01397    0.00033   -0.03144
 15 Cu    0.01422    0.00287   -0.02682
 16 Cu   -0.00404    0.00335    0.05244
 17 Cu    0.00749   -0.00067    0.04144
 18 Cu    0.00297    0.01012    0.03005
 19 Cu   -0.01479    0.00193    0.04511
 20 Cu   -0.01461   -0.03589    0.00501
 21 Cu   -0.00149   -0.01156   -0.01195
 22 Cu   -0.01582   -0.00199   -0.04222
 23 Cu    0.00095    0.00228   -0.01219
 24 Cu    0.00524   -0.00026   -0.00705
 25 Cu    0.00334   -0.03032    0.02621
 26 Cu   -0.00243    0.00707   -0.01068
 27 Cu   -0.00529   -0.00403   -0.02644
 28 Cu    0.00537   -0.00618   -0.02774
 29 Cu    0.01493   -0.02727   -0.01646
 30 Cu   -0.00555    0.00061    0.05252
 31 Cu    0.00366   -0.00081    0.04368
 32 Cu    0.00108   -0.00251   -0.04042
 33 Cu   -0.00341   -0.02344   -0.05710
 34 Cu    0.02262    0.01694    0.03547
 35 Cu   -0.00269   -0.01691    0.01621
 36 Cu    0.01923    0.00560   -0.02491
 37 Cu   -0.01405    0.01603    0.20241
 38 Cu    0.00358    0.00400    0.04555
 39 Cu    0.00901    0.00380    0.05429
 40 Cu   -0.01010   -0.00685   -0.03645
 41 Cu    0.00666   -0.01330   -0.03255
 42 Cu    0.00309   -0.00522   -0.01380
 43 Cu   -0.00206   -0.00130   -0.00580
 44 Cu    0.00033    0.00664   -0.01593
 45 Cu    0.00403    0.00053   -0.03069
 46 Cu    0.00641    0.00276   -0.01842
 47 Cu   -0.00976    0.02134   -0.03726
 48 H     0.00470   -0.13680    0.00533
 49 H     0.04309   -0.01256   -0.89722
 50 H     0.74205    0.22699   -0.20474
 51 H    -0.02434    0.01527    0.00357
 52 H    -0.01113    0.01628    0.01139
 53 H    -0.19825   -0.13105   -0.00257
 54 H    -0.03387   -0.04109    0.00384
 55 H    -0.01442    0.01626    0.07363
 56 H     0.04122   -0.05919    0.07153
 57 H     0.01785   -0.01930    0.01145
 58 H     0.01241    0.00622    0.01175
 59 H    -0.04218   -0.00039    0.03293
 60 H    -0.00329   -0.03573    0.00229
 61 H    -0.00436   -0.02621    0.00812
 62 H     0.03163   -0.00301    0.00719
 63 H    -0.00995    0.01000    0.01952
 64 H    -0.01124   -0.01121    0.00314
 65 H    -0.01602    0.00472   -0.00670
 66 O    -0.45719    0.19228    0.27739
 67 O    -0.00593    0.09232   -0.01256
 68 O     0.00253    0.00867   -0.00736
 69 O    -0.14826   -0.07442    0.27635
 70 O     0.01604    0.03548   -0.00927
 71 O    -0.03695   -0.07621   -0.00376
 72 O     0.03793    0.07263    0.01221
 73 O    -0.01886    0.00897    0.00357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144951    1.470789   14.208431    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438900    3.683664   14.189289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735549    1.469063   14.204430    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015548    3.685470   14.201133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292903    4.394306   16.360278    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013524    2.190822   16.345235    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711110    4.420446   16.276376    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438087    2.185733   16.297680    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728433    5.920186   14.197972    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013843    8.139528   14.198121    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294649    5.901366   14.209809    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577493    8.144420   14.190335    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577663    6.640748   16.282115    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287700    8.850845   16.312942    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006775    6.638299   16.316630    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297867    1.459875   14.204875    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578361    3.686706   14.192408    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155141    4.421863   16.267460    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546129    2.213700   16.397837    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157109    5.916464   14.189802    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441833    8.137530   14.187093    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717394    8.866781   16.279073    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432869    6.642734   16.306199    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147282    8.863363   16.271762    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315250    1.759983   19.708399    ( 0.0000,  0.0000,  0.0000)
  49 H      6.980240    2.731187   17.901482    ( 0.0000,  0.0000,  0.0000)
  50 H      6.492320    2.410485   20.030570    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019933    4.593741   19.656542    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178482    4.522026   18.562223    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766834    3.923242   19.684319    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374874    4.827501   18.534997    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728991    1.502663   20.140168    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669465    3.105478   20.159407    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353905    6.118763   19.666321    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358479    7.017842   18.554633    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137196    6.807589   20.094937    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029387    8.987289   19.646812    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194919    8.934686   18.557447    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813142    8.392909   19.695893    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354331    9.305146   18.543455    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681469    5.902559   20.073611    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637370    7.614267   20.080367    ( 0.0000,  0.0000,  0.0000)
  66 O      7.484006    2.591726   19.607777    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035510    4.560953   19.560353    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367769    0.319687   19.549101    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170478    2.314587   20.531079    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494307    6.969539   19.558356    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047454    8.909718   19.555863    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327800    4.775883   19.541919    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135810    6.763108   20.456012    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:00:43  -5.56   +inf  -269.555561    2             
iter:   2  00:01:49  -5.23  -3.62  -269.555364    2             
iter:   3  00:02:55  -6.12  -3.70  -269.554111    2             
iter:   4  00:04:01  -6.79  -4.72  -269.554116    2             
iter:   5  00:05:07  -7.54  -4.92  -269.554122    2             

Converged after 5 iterations.

Dipole moment: (46.511004, -7.755257, 0.227991) |e|*Ang

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

Kinetic:       -616.934578
Potential:     +462.294231
External:        +0.000000
XC:            -125.616609
Entropy (-ST):   -0.523849
Local:          +10.964758
--------------------------
Free energy:   -269.816046
Extrapolated:  -269.554122

Fermi level: -2.13946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41504    0.23506
  0   296     -2.37463    0.22827
  0   297     -2.22656    0.17624
  0   298     -1.88536    0.01826

  1   295     -2.46277    0.24052
  1   296     -2.43241    0.23732
  1   297     -2.33287    0.21843
  1   298     -2.23223    0.17915



Forces in eV/Ang:
  0 Cu    0.00352   -0.00944    0.03585
  1 Cu   -0.00082   -0.00197    0.05597
  2 Cu    0.00419   -0.00239    0.04638
  3 Cu   -0.00188    0.00206    0.04285
  4 Cu    0.00094   -0.01246   -0.02105
  5 Cu   -0.01371    0.01038    0.04386
  6 Cu   -0.01711   -0.02330   -0.02321
  7 Cu   -0.00251   -0.01506   -0.02090
  8 Cu   -0.04247    0.02981    0.06706
  9 Cu   -0.00755   -0.00260   -0.01018
 10 Cu    0.01816    0.01033    0.00879
 11 Cu    0.01951   -0.00445    0.03338
 12 Cu    0.02463   -0.02136    0.10588
 13 Cu   -0.00433   -0.01472    0.05031
 14 Cu    0.01287    0.00045   -0.02935
 15 Cu    0.01493    0.00329   -0.02541
 16 Cu   -0.00393    0.00344    0.05387
 17 Cu    0.00748   -0.00065    0.04273
 18 Cu    0.00295    0.01025    0.03136
 19 Cu   -0.01469    0.00192    0.04630
 20 Cu   -0.01441   -0.03600    0.00501
 21 Cu   -0.00122   -0.01179   -0.01189
 22 Cu   -0.01599   -0.00210   -0.04222
 23 Cu    0.00092    0.00202   -0.01152
 24 Cu    0.00539   -0.00002   -0.00656
 25 Cu    0.00374   -0.03069    0.02664
 26 Cu   -0.00230    0.00727   -0.01004
 27 Cu   -0.00409   -0.00445   -0.02520
 28 Cu    0.00529   -0.00722   -0.02686
 29 Cu    0.01460   -0.02727   -0.01567
 30 Cu   -0.00545    0.00050    0.05378
 31 Cu    0.00364   -0.00078    0.04522
 32 Cu    0.00125   -0.00238   -0.04033
 33 Cu   -0.00345   -0.02366   -0.05693
 34 Cu    0.02245    0.01723    0.03504
 35 Cu   -0.00272   -0.01673    0.01654
 36 Cu    0.02048    0.00712   -0.02452
 37 Cu   -0.01226    0.01445    0.19597
 38 Cu    0.00351    0.00407    0.04693
 39 Cu    0.00893    0.00382    0.05555
 40 Cu   -0.01033   -0.00672   -0.03650
 41 Cu    0.00669   -0.01327   -0.03260
 42 Cu    0.00299   -0.00541   -0.01395
 43 Cu   -0.00245   -0.00167   -0.00469
 44 Cu    0.00007    0.00697   -0.01511
 45 Cu    0.00307    0.00011   -0.02925
 46 Cu    0.00552    0.00255   -0.01659
 47 Cu   -0.00868    0.01994   -0.03612
 48 H    -0.01051   -0.11823    0.00524
 49 H     0.04083   -0.01160   -0.89455
 50 H     0.72226    0.22126   -0.19444
 51 H    -0.02353    0.01501    0.00412
 52 H    -0.01120    0.01592    0.01184
 53 H    -0.19258   -0.12053   -0.00221
 54 H    -0.03327   -0.04053    0.00498
 55 H    -0.01461    0.01692    0.07416
 56 H     0.04177   -0.06205    0.07308
 57 H     0.01710   -0.01796    0.01189
 58 H     0.01227    0.00642    0.01181
 59 H    -0.04207   -0.00017    0.03348
 60 H    -0.00360   -0.03507    0.00304
 61 H    -0.00445   -0.02584    0.00920
 62 H     0.03055   -0.00305    0.00808
 63 H    -0.00985    0.01024    0.01879
 64 H    -0.01136   -0.01158    0.00366
 65 H    -0.01616    0.00529   -0.00622
 66 O    -0.42311    0.16614    0.27966
 67 O    -0.00683    0.09118   -0.01288
 68 O    -0.00025    0.01397   -0.00591
 69 O    -0.14962   -0.07204    0.27293
 70 O     0.01660    0.03414   -0.00885
 71 O    -0.03648   -0.07475   -0.00511
 72 O     0.03160    0.06069    0.01475
 73 O    -0.01789    0.00866    0.00418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144888    1.470828   14.208535    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438888    3.683653   14.189277    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735570    1.469072   14.204442    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015583    3.685456   14.201199    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292937    4.394289   16.360429    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013501    2.190779   16.345297    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711146    4.420429   16.276352    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438103    2.185727   16.297660    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728434    5.920181   14.197956    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013854    8.139519   14.198116    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294655    5.901315   14.209850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577489    8.144425   14.190324    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577654    6.640729   16.282093    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287710    8.850842   16.312926    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006802    6.638243   16.316620    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297909    1.459900   14.204948    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578354    3.686669   14.192448    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155158    4.421848   16.267456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546141    2.213699   16.398162    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157106    5.916452   14.189799    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441831    8.137537   14.187075    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717401    8.866772   16.279044    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432879    6.642720   16.306186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147263    8.863395   16.271725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315188    1.759794   19.708180    ( 0.0000,  0.0000,  0.0000)
  49 H      6.981031    2.730865   17.901075    ( 0.0000,  0.0000,  0.0000)
  50 H      6.493280    2.410887   20.030157    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019907    4.593740   19.656534    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178465    4.522000   18.562214    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766527    3.923140   19.684293    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374822    4.827501   18.534980    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728979    1.502631   20.140193    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669541    3.105402   20.159428    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353927    6.118803   19.666329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358498    7.017922   18.554629    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137149    6.807606   20.094949    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029388    8.987255   19.646814    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194896    8.934626   18.557438    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813194    8.393001   19.695893    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354351    9.305212   18.543460    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681477    5.902535   20.073593    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637338    7.614249   20.080339    ( 0.0000,  0.0000,  0.0000)
  66 O      7.482831    2.591985   19.607967    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035511    4.561016   19.560326    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367713    0.319852   19.549086    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170306    2.314443   20.531313    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494311    6.969662   19.558335    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047385    8.909619   19.555856    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327884    4.776107   19.541953    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135787    6.763114   20.456003    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:09:05  -5.10   +inf  -269.559606    2             
iter:   2  00:10:11  -4.91  -3.45  -269.558895    2             
iter:   3  00:11:16  -5.75  -3.55  -269.556290    2             
iter:   4  00:12:22  -6.00  -4.43  -269.556237    2             
iter:   5  00:13:28  -7.21  -4.76  -269.556234    2             
iter:   6  00:14:34  -7.02  -4.62  -269.556210    2             
iter:   7  00:15:40  -7.26  -4.96  -269.556225    2             
iter:   8  00:16:46  -8.41  -5.09  -269.556223    2             

Converged after 8 iterations.

Dipole moment: (46.507000, -7.740298, 0.228662) |e|*Ang

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

Kinetic:       -616.805987
Potential:     +462.178226
External:        +0.000000
XC:            -125.631448
Entropy (-ST):   -0.523856
Local:          +10.964914
--------------------------
Free energy:   -269.818151
Extrapolated:  -269.556223

Fermi level: -2.14001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41567    0.23507
  0   296     -2.37524    0.22828
  0   297     -2.22717    0.17627
  0   298     -1.88575    0.01823

  1   295     -2.46333    0.24052
  1   296     -2.43297    0.23732
  1   297     -2.33317    0.21836
  1   298     -2.23275    0.17914



Forces in eV/Ang:
  0 Cu    0.00368   -0.00923    0.03247
  1 Cu   -0.00099   -0.00188    0.05219
  2 Cu    0.00427   -0.00222    0.04287
  3 Cu   -0.00168    0.00233    0.03919
  4 Cu    0.00107   -0.01232   -0.02208
  5 Cu   -0.01312    0.00996    0.04300
  6 Cu   -0.01766   -0.02338   -0.02445
  7 Cu   -0.00282   -0.01553   -0.02155
  8 Cu   -0.04277    0.02975    0.06634
  9 Cu   -0.00753   -0.00223   -0.01163
 10 Cu    0.01840    0.00975    0.00685
 11 Cu    0.01961   -0.00418    0.03255
 12 Cu    0.02544   -0.02290    0.10178
 13 Cu   -0.00195   -0.01479    0.04546
 14 Cu    0.01331    0.00020   -0.03459
 15 Cu    0.01249    0.00322   -0.02942
 16 Cu   -0.00412    0.00317    0.05022
 17 Cu    0.00748   -0.00083    0.03926
 18 Cu    0.00290    0.00999    0.02795
 19 Cu   -0.01489    0.00186    0.04334
 20 Cu   -0.01503   -0.03598    0.00464
 21 Cu   -0.00186   -0.01132   -0.01233
 22 Cu   -0.01584   -0.00163   -0.04320
 23 Cu    0.00117    0.00292   -0.01358
 24 Cu    0.00511   -0.00058   -0.00848
 25 Cu    0.00297   -0.03005    0.02509
 26 Cu   -0.00279    0.00743   -0.01145
 27 Cu   -0.00487   -0.00424   -0.03015
 28 Cu    0.00574   -0.00587   -0.03155
 29 Cu    0.01474   -0.02708   -0.02107
 30 Cu   -0.00568    0.00071    0.05044
 31 Cu    0.00363   -0.00076    0.04117
 32 Cu    0.00100   -0.00275   -0.04107
 33 Cu   -0.00303   -0.02351   -0.05824
 34 Cu    0.02270    0.01708    0.03546
 35 Cu   -0.00292   -0.01727    0.01721
 36 Cu    0.01906    0.00540   -0.02857
 37 Cu   -0.01152    0.01387    0.19034
 38 Cu    0.00373    0.00386    0.04330
 39 Cu    0.00912    0.00360    0.05243
 40 Cu   -0.00981   -0.00691   -0.03726
 41 Cu    0.00679   -0.01332   -0.03293
 42 Cu    0.00350   -0.00494   -0.01477
 43 Cu   -0.00187   -0.00125   -0.00660
 44 Cu    0.00080    0.00639   -0.01731
 45 Cu    0.00385    0.00001   -0.03479
 46 Cu    0.00625    0.00245   -0.02238
 47 Cu   -0.00999    0.02160   -0.04052
 48 H    -0.03099   -0.08793    0.00281
 49 H     0.03929   -0.01051   -0.89419
 50 H     0.69184    0.21277   -0.18017
 51 H    -0.02206    0.01500    0.00417
 52 H    -0.01114    0.01605    0.01192
 53 H    -0.18454   -0.10653   -0.00315
 54 H    -0.03294   -0.04010    0.00573
 55 H    -0.01579    0.01775    0.07462
 56 H     0.04145   -0.06561    0.07510
 57 H     0.01596   -0.01608    0.01156
 58 H     0.01209    0.00631    0.01140
 59 H    -0.04229    0.00001    0.03367
 60 H    -0.00393   -0.03464    0.00326
 61 H    -0.00466   -0.02578    0.01009
 62 H     0.02957   -0.00324    0.00832
 63 H    -0.00984    0.01046    0.01708
 64 H    -0.01157   -0.01165    0.00372
 65 H    -0.01637    0.00559   -0.00615
 66 O    -0.33250    0.14046    0.26066
 67 O    -0.00792    0.09178   -0.01068
 68 O    -0.00149    0.01686   -0.00321
 69 O    -0.15210   -0.06811    0.27415
 70 O     0.01845    0.03091   -0.00544
 71 O    -0.03468   -0.07543   -0.00457
 72 O     0.01854    0.04064    0.01708
 73 O    -0.01799    0.00793    0.00475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144804    1.470882   14.208674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438872    3.683640   14.189261    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735598    1.469082   14.204458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015630    3.685437   14.201286    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292984    4.394265   16.360628    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013471    2.190721   16.345378    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711195    4.420407   16.276316    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438123    2.185719   16.297630    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728436    5.920175   14.197934    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013868    8.139507   14.198109    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294662    5.901247   14.209904    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577482    8.144432   14.190308    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577640    6.640706   16.282059    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287725    8.850840   16.312900    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006837    6.638168   16.316604    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.297964    1.459933   14.205045    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578345    3.686619   14.192501    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155179    4.421827   16.267449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546158    2.213698   16.398593    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157101    5.916436   14.189793    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441830    8.137546   14.187049    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717410    8.866759   16.279002    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432892    6.642700   16.306164    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147238    8.863439   16.271671    ( 0.0000,  0.0000,  0.0000)
  48 H      0.315079    1.759578   19.707881    ( 0.0000,  0.0000,  0.0000)
  49 H      6.982094    2.730432   17.900535    ( 0.0000,  0.0000,  0.0000)
  50 H      6.494528    2.411414   20.029620    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019874    4.593738   19.656522    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178442    4.521966   18.562201    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766125    3.923021   19.684256    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374754    4.827502   18.534959    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728962    1.502588   20.140227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669641    3.105296   20.159460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353954    6.118860   19.666341    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358523    7.018030   18.554623    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137086    6.807629   20.094965    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029388    8.987211   19.646816    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194866    8.934546   18.557427    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813262    8.393123   19.695893    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354378    9.305302   18.543464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681486    5.902502   20.073569    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637295    7.614226   20.080302    ( 0.0000,  0.0000,  0.0000)
  66 O      7.481355    2.592305   19.608200    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035512    4.561100   19.560291    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367635    0.320080   19.549069    ( 0.0000,  0.0000,  0.0000)
  69 O      5.170068    2.314254   20.531631    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494319    6.969824   19.558311    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047294    8.909483   19.555848    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327982    4.776386   19.542002    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135758    6.763121   20.455990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:18:33  -5.35   +inf  -269.560000    3             
iter:   2  00:19:39  -5.44  -3.69  -269.559464    2             
iter:   3  00:20:45  -6.14  -3.79  -269.558841    2             
iter:   4  00:21:51  -6.04  -4.35  -269.558807    2             
iter:   5  00:22:57  -7.05  -4.65  -269.558760    2             
iter:   6  00:24:03  -6.90  -4.64  -269.558751    2             
iter:   7  00:25:09  -7.10  -4.84  -269.558767    2             
iter:   8  00:26:15  -8.29  -4.88  -269.558765    2             

Converged after 8 iterations.

Dipole moment: (46.501985, -7.719123, 0.225811) |e|*Ang

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

Kinetic:       -616.845429
Potential:     +462.213711
External:        +0.000000
XC:            -125.630436
Entropy (-ST):   -0.523855
Local:          +10.965316
--------------------------
Free energy:   -269.820692
Extrapolated:  -269.558765

Fermi level: -2.14138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41697    0.23506
  0   296     -2.37651    0.22826
  0   297     -2.22842    0.17621
  0   298     -1.88725    0.01825

  1   295     -2.46468    0.24052
  1   296     -2.43440    0.23733
  1   297     -2.33462    0.21838
  1   298     -2.23413    0.17914



Forces in eV/Ang:
  0 Cu    0.00356   -0.00979    0.03563
  1 Cu   -0.00091   -0.00210    0.05596
  2 Cu    0.00434   -0.00260    0.04629
  3 Cu   -0.00178    0.00192    0.04284
  4 Cu    0.00116   -0.01249   -0.02111
  5 Cu   -0.01396    0.01049    0.04376
  6 Cu   -0.01719   -0.02336   -0.02304
  7 Cu   -0.00229   -0.01507   -0.02098
  8 Cu   -0.04202    0.02949    0.06475
  9 Cu   -0.00744   -0.00270   -0.01139
 10 Cu    0.01796    0.01025    0.00749
 11 Cu    0.01969   -0.00475    0.03220
 12 Cu    0.02431   -0.02182    0.10333
 13 Cu   -0.00387   -0.01478    0.04824
 14 Cu    0.01334   -0.00007   -0.03046
 15 Cu    0.01502    0.00308   -0.02547
 16 Cu   -0.00413    0.00369    0.05385
 17 Cu    0.00740   -0.00051    0.04269
 18 Cu    0.00298    0.01053    0.03116
 19 Cu   -0.01488    0.00204    0.04606
 20 Cu   -0.01446   -0.03609    0.00458
 21 Cu   -0.00106   -0.01179   -0.01215
 22 Cu   -0.01615   -0.00208   -0.04229
 23 Cu    0.00098    0.00201   -0.01273
 24 Cu    0.00563    0.00017   -0.00759
 25 Cu    0.00392   -0.03048    0.02495
 26 Cu   -0.00234    0.00730   -0.01119
 27 Cu   -0.00404   -0.00393   -0.02627
 28 Cu    0.00517   -0.00680   -0.02748
 29 Cu    0.01474   -0.02659   -0.01653
 30 Cu   -0.00563    0.00023    0.05371
 31 Cu    0.00362   -0.00090    0.04524
 32 Cu    0.00130   -0.00234   -0.04025
 33 Cu   -0.00356   -0.02390   -0.05691
 34 Cu    0.02218    0.01715    0.03411
 35 Cu   -0.00296   -0.01663    0.01540
 36 Cu    0.02004    0.00649   -0.02485
 37 Cu   -0.01038    0.01238    0.18878
 38 Cu    0.00367    0.00430    0.04682
 39 Cu    0.00918    0.00392    0.05524
 40 Cu   -0.01038   -0.00662   -0.03713
 41 Cu    0.00680   -0.01320   -0.03355
 42 Cu    0.00300   -0.00529   -0.01462
 43 Cu   -0.00264   -0.00164   -0.00595
 44 Cu   -0.00015    0.00728   -0.01617
 45 Cu    0.00344    0.00015   -0.03014
 46 Cu    0.00544    0.00306   -0.01802
 47 Cu   -0.00887    0.01967   -0.03661
 48 H    -0.05648   -0.05293    0.00050
 49 H     0.03581   -0.00806   -0.88892
 50 H     0.65442    0.20268   -0.16245
 51 H    -0.02009    0.01511    0.00415
 52 H    -0.01123    0.01618    0.01232
 53 H    -0.17494   -0.08891   -0.00407
 54 H    -0.03224   -0.03902    0.00711
 55 H    -0.01733    0.01849    0.07513
 56 H     0.04106   -0.06993    0.07747
 57 H     0.01457   -0.01341    0.01111
 58 H     0.01200    0.00636    0.01128
 59 H    -0.04255    0.00031    0.03382
 60 H    -0.00433   -0.03417    0.00344
 61 H    -0.00512   -0.02580    0.01148
 62 H     0.02849   -0.00335    0.00857
 63 H    -0.00948    0.01035    0.01541
 64 H    -0.01187   -0.01179    0.00372
 65 H    -0.01675    0.00613   -0.00621
 66 O    -0.24650    0.11255    0.23815
 67 O    -0.00920    0.09250   -0.01263
 68 O    -0.00381    0.02124   -0.00371
 69 O    -0.16095   -0.06366    0.27695
 70 O     0.02050    0.02790   -0.00647
 71 O    -0.03303   -0.07655   -0.00860
 72 O     0.00498    0.02063    0.01596
 73 O    -0.01756    0.00710    0.00472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144698    1.470948   14.208848    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438852    3.683623   14.189239    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735633    1.469096   14.204478    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015689    3.685413   14.201394    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293043    4.394234   16.360878    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013432    2.190648   16.345479    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711256    4.420379   16.276271    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438149    2.185708   16.297594    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728439    5.920167   14.197906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013886    8.139492   14.198100    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294672    5.901161   14.209970    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577475    8.144440   14.190287    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577624    6.640676   16.282017    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287743    8.850837   16.312869    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006883    6.638074   16.316584    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298033    1.459975   14.205167    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578334    3.686557   14.192567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155206    4.421801   16.267441    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546180    2.213695   16.399133    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157095    5.916417   14.189785    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441827    8.137559   14.187016    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717421    8.866743   16.278949    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432909    6.642676   16.306137    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147207    8.863493   16.271605    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314900    1.759364   19.707499    ( 0.0000,  0.0000,  0.0000)
  49 H      6.983431    2.729888   17.899863    ( 0.0000,  0.0000,  0.0000)
  50 H      6.496038    2.412063   20.028971    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019836    4.593736   19.656508    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178413    4.521923   18.562186    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765635    3.922900   19.684207    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374669    4.827505   18.534934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728938    1.502536   20.140271    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669768    3.105155   20.159503    ( 0.0000,  0.0000,  0.0000)
  57 H      0.353987    6.118936   19.666354    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358554    7.018165   18.554615    ( 0.0000,  0.0000,  0.0000)
  59 H      6.137006    6.807658   20.094986    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029387    8.987156   19.646819    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194826    8.934446   18.557414    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813347    8.393278   19.695894    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354412    9.305415   18.543466    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681497    5.902461   20.073539    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637239    7.614197   20.080255    ( 0.0000,  0.0000,  0.0000)
  66 O      7.479647    2.592664   19.608456    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035510    4.561208   19.560248    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367532    0.320375   19.549050    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169754    2.314024   20.532038    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494332    6.970023   19.558283    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047182    8.909310   19.555834    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328081    4.776703   19.542064    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135722    6.763128   20.455975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:00  -5.21   +inf  -269.562498    3             
iter:   2  00:29:06  -5.69  -3.78  -269.562192    2             
iter:   3  00:30:12  -6.35  -3.91  -269.561697    2             
iter:   4  00:31:18  -5.83  -4.33  -269.561613    2             
iter:   5  00:32:24  -6.82  -4.56  -269.561573    2             
iter:   6  00:33:30  -6.56  -4.64  -269.561558    2             
iter:   7  00:34:36  -6.97  -4.76  -269.561586    2             
iter:   8  00:35:42  -8.15  -4.85  -269.561576    2             

Converged after 8 iterations.

Dipole moment: (46.493830, -7.693360, 0.225579) |e|*Ang

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

Kinetic:       -616.775326
Potential:     +462.150953
External:        +0.000000
XC:            -125.641395
Entropy (-ST):   -0.523848
Local:          +10.966117
--------------------------
Free energy:   -269.823500
Extrapolated:  -269.561576

Fermi level: -2.14264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41833    0.23507
  0   296     -2.37782    0.22827
  0   297     -2.22972    0.17623
  0   298     -1.88836    0.01823

  1   295     -2.46597    0.24052
  1   296     -2.43571    0.23734
  1   297     -2.33564    0.21831
  1   298     -2.23537    0.17913



Forces in eV/Ang:
  0 Cu    0.00371   -0.00905    0.03166
  1 Cu   -0.00089   -0.00182    0.05135
  2 Cu    0.00418   -0.00202    0.04218
  3 Cu   -0.00181    0.00243    0.03849
  4 Cu    0.00122   -0.01228   -0.02180
  5 Cu   -0.01326    0.01016    0.04330
  6 Cu   -0.01783   -0.02344   -0.02429
  7 Cu   -0.00270   -0.01547   -0.02113
  8 Cu   -0.04162    0.02913    0.06441
  9 Cu   -0.00718   -0.00194   -0.01180
 10 Cu    0.01800    0.00941    0.00621
 11 Cu    0.01936   -0.00413    0.03221
 12 Cu    0.02546   -0.02261    0.09877
 13 Cu   -0.00161   -0.01471    0.04335
 14 Cu    0.01317    0.00020   -0.03485
 15 Cu    0.01165    0.00343   -0.02864
 16 Cu   -0.00404    0.00297    0.04948
 17 Cu    0.00746   -0.00090    0.03856
 18 Cu    0.00285    0.00984    0.02718
 19 Cu   -0.01482    0.00185    0.04271
 20 Cu   -0.01506   -0.03610    0.00486
 21 Cu   -0.00189   -0.01144   -0.01181
 22 Cu   -0.01582   -0.00164   -0.04310
 23 Cu    0.00113    0.00316   -0.01360
 24 Cu    0.00498   -0.00082   -0.00848
 25 Cu    0.00278   -0.02941    0.02436
 26 Cu   -0.00282    0.00717   -0.01151
 27 Cu   -0.00460   -0.00406   -0.03026
 28 Cu    0.00565   -0.00576   -0.03180
 29 Cu    0.01438   -0.02638   -0.02171
 30 Cu   -0.00562    0.00085    0.04974
 31 Cu    0.00365   -0.00075    0.04028
 32 Cu    0.00105   -0.00270   -0.04078
 33 Cu   -0.00297   -0.02364   -0.05823
 34 Cu    0.02202    0.01671    0.03528
 35 Cu   -0.00299   -0.01683    0.01743
 36 Cu    0.01859    0.00474   -0.02800
 37 Cu   -0.00786    0.01103    0.17852
 38 Cu    0.00370    0.00366    0.04253
 39 Cu    0.00907    0.00352    0.05175
 40 Cu   -0.00974   -0.00694   -0.03732
 41 Cu    0.00675   -0.01326   -0.03273
 42 Cu    0.00350   -0.00489   -0.01490
 43 Cu   -0.00157   -0.00113   -0.00678
 44 Cu    0.00093    0.00635   -0.01730
 45 Cu    0.00393   -0.00059   -0.03528
 46 Cu    0.00642    0.00266   -0.02335
 47 Cu   -0.00990    0.02119   -0.04006
 48 H    -0.08435   -0.01584   -0.00186
 49 H     0.03292   -0.00617   -0.88658
 50 H     0.60923    0.19065   -0.14116
 51 H    -0.01792    0.01524    0.00426
 52 H    -0.01118    0.01634    0.01246
 53 H    -0.16411   -0.06878   -0.00519
 54 H    -0.03160   -0.03794    0.00864
 55 H    -0.01912    0.01934    0.07590
 56 H     0.04047   -0.07479    0.08028
 57 H     0.01302   -0.01044    0.01073
 58 H     0.01180    0.00646    0.01094
 59 H    -0.04290    0.00066    0.03416
 60 H    -0.00506   -0.03359    0.00385
 61 H    -0.00553   -0.02587    0.01285
 62 H     0.02732   -0.00316    0.00897
 63 H    -0.00933    0.01063    0.01331
 64 H    -0.01218   -0.01195    0.00383
 65 H    -0.01716    0.00669   -0.00611
 66 O    -0.15394    0.08363    0.22149
 67 O    -0.01071    0.09330   -0.01119
 68 O    -0.00698    0.02636   -0.00083
 69 O    -0.17236   -0.05866    0.28135
 70 O     0.02321    0.02479   -0.00384
 71 O    -0.03153   -0.07800   -0.00897
 72 O    -0.01035   -0.00085    0.01717
 73 O    -0.01688    0.00624    0.00516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144571    1.471029   14.209056    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438828    3.683602   14.189213    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735676    1.469112   14.204499    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015761    3.685384   14.201526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293115    4.394197   16.361177    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013388    2.190561   16.345597    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711330    4.420345   16.276212    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438178    2.185696   16.297548    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728442    5.920158   14.197870    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013908    8.139473   14.198088    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294684    5.901058   14.210049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577466    8.144451   14.190260    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577605    6.640640   16.281963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287765    8.850834   16.312828    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006937    6.637960   16.316556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298117    1.460026   14.205315    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578319    3.686482   14.192647    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155238    4.421768   16.267429    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546209    2.213690   16.399778    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157088    5.916393   14.189774    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441825    8.137573   14.186975    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717436    8.866722   16.278880    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432930    6.642647   16.306099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147168    8.863559   16.271522    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314620    1.759185   19.707027    ( 0.0000,  0.0000,  0.0000)
  49 H      6.985052    2.729228   17.899056    ( 0.0000,  0.0000,  0.0000)
  50 H      6.497775    2.412824   20.028225    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019795    4.593735   19.656491    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178377    4.521872   18.562167    ( 0.0000,  0.0000,  0.0000)
  53 H      0.765062    3.922797   19.684146    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374567    4.827511   18.534907    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728905    1.502474   20.140324    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669920    3.104973   20.159562    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354022    6.119034   19.666370    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358591    7.018330   18.554604    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136907    6.807695   20.095012    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029386    8.987090   19.646824    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194778    8.934323   18.557403    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813447    8.393465   19.695896    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354455    9.305552   18.543463    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681510    5.902410   20.073502    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637171    7.614163   20.080198    ( 0.0000,  0.0000,  0.0000)
  66 O      7.477790    2.593038   19.608719    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035504    4.561342   19.560196    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367399    0.320746   19.549033    ( 0.0000,  0.0000,  0.0000)
  69 O      5.169352    2.313755   20.532540    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494354    6.970257   19.558252    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047050    8.909097   19.555814    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328167    4.777038   19.542141    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135679    6.763134   20.455958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:37:28  -5.00   +inf  -269.567548    3             
iter:   2  00:38:34  -5.04  -3.50  -269.566347    2             
iter:   3  00:39:40  -5.77  -3.59  -269.564654    2             
iter:   4  00:40:46  -5.66  -4.25  -269.564572    2             
iter:   5  00:41:52  -6.84  -4.52  -269.564496    2             
iter:   6  00:42:58  -6.59  -4.50  -269.564473    2             
iter:   7  00:44:04  -6.87  -4.71  -269.564498    2             
iter:   8  00:45:11  -8.03  -4.76  -269.564494    2             

Converged after 8 iterations.

Dipole moment: (46.485402, -7.660198, 0.221816) |e|*Ang

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

Kinetic:       -616.785396
Potential:     +462.162893
External:        +0.000000
XC:            -125.647004
Entropy (-ST):   -0.523852
Local:          +10.966939
--------------------------
Free energy:   -269.826420
Extrapolated:  -269.564494

Fermi level: -2.14430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.41989    0.23506
  0   296     -2.37935    0.22824
  0   297     -2.23123    0.17615
  0   298     -1.89022    0.01826

  1   295     -2.46760    0.24051
  1   296     -2.43746    0.23735
  1   297     -2.33744    0.21835
  1   298     -2.23704    0.17914



Forces in eV/Ang:
  0 Cu    0.00356   -0.01011    0.03635
  1 Cu   -0.00103   -0.00212    0.05689
  2 Cu    0.00456   -0.00272    0.04719
  3 Cu   -0.00168    0.00187    0.04381
  4 Cu    0.00142   -0.01240   -0.02051
  5 Cu   -0.01429    0.01078    0.04435
  6 Cu   -0.01726   -0.02332   -0.02222
  7 Cu   -0.00204   -0.01499   -0.02032
  8 Cu   -0.04067    0.02879    0.06205
  9 Cu   -0.00720   -0.00263   -0.01161
 10 Cu    0.01744    0.01012    0.00690
 11 Cu    0.01962   -0.00494    0.03138
 12 Cu    0.02400   -0.02130    0.10012
 13 Cu   -0.00423   -0.01467    0.04655
 14 Cu    0.01301   -0.00032   -0.02984
 15 Cu    0.01536    0.00320   -0.02411
 16 Cu   -0.00435    0.00391    0.05483
 17 Cu    0.00731   -0.00045    0.04358
 18 Cu    0.00297    0.01081    0.03190
 19 Cu   -0.01512    0.00206    0.04684
 20 Cu   -0.01451   -0.03637    0.00485
 21 Cu   -0.00087   -0.01193   -0.01164
 22 Cu   -0.01635   -0.00221   -0.04175
 23 Cu    0.00092    0.00188   -0.01287
 24 Cu    0.00584    0.00027   -0.00769
 25 Cu    0.00420   -0.03007    0.02385
 26 Cu   -0.00225    0.00703   -0.01135
 27 Cu   -0.00327   -0.00357   -0.02566
 28 Cu    0.00498   -0.00707   -0.02691
 29 Cu    0.01452   -0.02567   -0.01610
 30 Cu   -0.00585    0.00001    0.05459
 31 Cu    0.00361   -0.00090    0.04622
 32 Cu    0.00141   -0.00216   -0.03948
 33 Cu   -0.00369   -0.02414   -0.05630
 34 Cu    0.02136    0.01680    0.03309
 35 Cu   -0.00306   -0.01586    0.01468
 36 Cu    0.02004    0.00640   -0.02380
 37 Cu   -0.00626    0.00881    0.17421
 38 Cu    0.00390    0.00446    0.04770
 39 Cu    0.00952    0.00393    0.05593
 40 Cu   -0.01041   -0.00663   -0.03713
 41 Cu    0.00688   -0.01323   -0.03384
 42 Cu    0.00302   -0.00526   -0.01481
 43 Cu   -0.00280   -0.00173   -0.00602
 44 Cu   -0.00048    0.00762   -0.01601
 45 Cu    0.00323   -0.00021   -0.02951
 46 Cu    0.00497    0.00346   -0.01776
 47 Cu   -0.00834    0.01837   -0.03542
 48 H    -0.11224    0.02115   -0.00348
 49 H     0.02769   -0.00256   -0.87903
 50 H     0.55666    0.17638   -0.11633
 51 H    -0.01541    0.01543    0.00423
 52 H    -0.01131    0.01658    0.01277
 53 H    -0.15223   -0.04727   -0.00610
 54 H    -0.03071   -0.03648    0.01100
 55 H    -0.02145    0.01991    0.07637
 56 H     0.03904   -0.07945    0.08296
 57 H     0.01133   -0.00703    0.01011
 58 H     0.01176    0.00655    0.01085
 59 H    -0.04317    0.00108    0.03434
 60 H    -0.00595   -0.03297    0.00403
 61 H    -0.00615   -0.02594    0.01423
 62 H     0.02627   -0.00275    0.00918
 63 H    -0.00883    0.01043    0.01142
 64 H    -0.01260   -0.01208    0.00378
 65 H    -0.01768    0.00736   -0.00621
 66 O    -0.04680    0.05649    0.19279
 67 O    -0.01236    0.09437   -0.01353
 68 O    -0.00998    0.03090   -0.00154
 69 O    -0.18147   -0.05315    0.28578
 70 O     0.02595    0.02104   -0.00521
 71 O    -0.02923   -0.07953   -0.01368
 72 O    -0.02667   -0.02425    0.01493
 73 O    -0.01639    0.00516    0.00511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144421    1.471124   14.209299    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438800    3.683578   14.189180    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735725    1.469131   14.204524    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015846    3.685350   14.201680    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293199    4.394154   16.361527    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013334    2.190457   16.345736    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711418    4.420304   16.276145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438215    2.185681   16.297497    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728445    5.920147   14.197828    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013935    8.139451   14.198074    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294698    5.900937   14.210141    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577455    8.144463   14.190229    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577583    6.640598   16.281901    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287790    8.850830   16.312782    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007002    6.637827   16.316525    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298215    1.460086   14.205489    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578302    3.686394   14.192741    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155276    4.421729   16.267418    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546248    2.213680   16.400529    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157079    5.916365   14.189761    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441821    8.137592   14.186927    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717453    8.866698   16.278801    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432953    6.642613   16.306057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147124    8.863635   16.271427    ( 0.0000,  0.0000,  0.0000)
  48 H      0.314207    1.759081   19.706459    ( 0.0000,  0.0000,  0.0000)
  49 H      6.986962    2.728451   17.898112    ( 0.0000,  0.0000,  0.0000)
  50 H      6.499695    2.413687   20.027403    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019753    4.593733   19.656470    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178335    4.521812   18.562147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764415    3.922734   19.684069    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374448    4.827521   18.534880    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728861    1.502403   20.140390    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670098    3.104744   20.159639    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354060    6.119159   19.666387    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358635    7.018524   18.554591    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136789    6.807738   20.095044    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029381    8.987013   19.646831    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194719    8.934178   18.557393    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813562    8.393688   19.695899    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354506    9.305714   18.543455    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681524    5.902350   20.073459    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637089    7.614125   20.080131    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475891    2.593404   19.608956    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035493    4.561505   19.560133    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367232    0.321200   19.549014    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168848    2.313451   20.533150    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494388    6.970525   19.558218    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046898    8.908839   19.555783    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328222    4.777368   19.542231    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135630    6.763140   20.455939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:46:57  -4.98   +inf  -269.568845    3             
iter:   2  00:48:03  -5.61  -3.73  -269.568229    3             
iter:   3  00:49:09  -6.19  -3.88  -269.567653    2             
iter:   4  00:50:15  -5.69  -4.21  -269.567477    2             
iter:   5  00:51:21  -6.45  -4.47  -269.567427    2             
iter:   6  00:52:28  -6.43  -4.60  -269.567406    2             
iter:   7  00:53:34  -6.68  -4.69  -269.567455    2             
iter:   8  00:54:40  -7.84  -4.74  -269.567435    2             

Converged after 8 iterations.

Dipole moment: (46.473741, -7.621666, 0.221379) |e|*Ang

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

Kinetic:       -616.706885
Potential:     +462.096634
External:        +0.000000
XC:            -125.663516
Entropy (-ST):   -0.523841
Local:          +10.968252
--------------------------
Free energy:   -269.829356
Extrapolated:  -269.567435

Fermi level: -2.14610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42181    0.23508
  0   296     -2.38120    0.22825
  0   297     -2.23306    0.17616
  0   298     -1.89180    0.01822

  1   295     -2.46945    0.24052
  1   296     -2.43932    0.23735
  1   297     -2.33890    0.21826
  1   298     -2.23882    0.17912



Forces in eV/Ang:
  0 Cu    0.00377   -0.00892    0.03095
  1 Cu   -0.00072   -0.00175    0.05067
  2 Cu    0.00400   -0.00189    0.04156
  3 Cu   -0.00198    0.00255    0.03795
  4 Cu    0.00150   -0.01220   -0.02132
  5 Cu   -0.01354    0.01052    0.04378
  6 Cu   -0.01801   -0.02349   -0.02401
  7 Cu   -0.00242   -0.01533   -0.02049
  8 Cu   -0.03985    0.02827    0.06174
  9 Cu   -0.00669   -0.00166   -0.01178
 10 Cu    0.01736    0.00907    0.00553
 11 Cu    0.01889   -0.00415    0.03160
 12 Cu    0.02529   -0.02204    0.09487
 13 Cu   -0.00156   -0.01452    0.04085
 14 Cu    0.01275    0.00011   -0.03459
 15 Cu    0.01107    0.00372   -0.02758
 16 Cu   -0.00393    0.00285    0.04887
 17 Cu    0.00739   -0.00097    0.03789
 18 Cu    0.00281    0.00976    0.02654
 19 Cu   -0.01464    0.00184    0.04222
 20 Cu   -0.01501   -0.03630    0.00506
 21 Cu   -0.00177   -0.01167   -0.01117
 22 Cu   -0.01585   -0.00171   -0.04301
 23 Cu    0.00102    0.00331   -0.01347
 24 Cu    0.00486   -0.00101   -0.00846
 25 Cu    0.00267   -0.02860    0.02334
 26 Cu   -0.00278    0.00678   -0.01153
 27 Cu   -0.00398   -0.00380   -0.02982
 28 Cu    0.00544   -0.00580   -0.03164
 29 Cu    0.01382   -0.02542   -0.02188
 30 Cu   -0.00550    0.00091    0.04913
 31 Cu    0.00364   -0.00075    0.03955
 32 Cu    0.00111   -0.00259   -0.04037
 33 Cu   -0.00301   -0.02381   -0.05815
 34 Cu    0.02099    0.01620    0.03470
 35 Cu   -0.00298   -0.01608    0.01750
 36 Cu    0.01835    0.00422   -0.02715
 37 Cu   -0.00266    0.00684    0.16085
 38 Cu    0.00361    0.00353    0.04188
 39 Cu    0.00896    0.00342    0.05118
 40 Cu   -0.00978   -0.00699   -0.03746
 41 Cu    0.00674   -0.01319   -0.03263
 42 Cu    0.00343   -0.00488   -0.01512
 43 Cu   -0.00127   -0.00109   -0.00681
 44 Cu    0.00096    0.00645   -0.01704
 45 Cu    0.00384   -0.00125   -0.03532
 46 Cu    0.00646    0.00291   -0.02391
 47 Cu   -0.00944    0.02024   -0.03899
 48 H    -0.13765    0.05355   -0.00455
 49 H     0.02362    0.00014   -0.87510
 50 H     0.49960    0.16089   -0.08950
 51 H    -0.01294    0.01558    0.00440
 52 H    -0.01122    0.01687    0.01278
 53 H    -0.14059   -0.02613   -0.00699
 54 H    -0.03006   -0.03531    0.01354
 55 H    -0.02402    0.02035    0.07698
 56 H     0.03692   -0.08361    0.08561
 57 H     0.00962   -0.00372    0.00966
 58 H     0.01160    0.00664    0.01076
 59 H    -0.04348    0.00151    0.03472
 60 H    -0.00727   -0.03221    0.00450
 61 H    -0.00662   -0.02608    0.01537
 62 H     0.02531   -0.00173    0.00957
 63 H    -0.00870    0.01084    0.00952
 64 H    -0.01300   -0.01222    0.00388
 65 H    -0.01815    0.00797   -0.00608
 66 O     0.05717    0.03462    0.16995
 67 O    -0.01390    0.09533   -0.01196
 68 O    -0.01346    0.03513    0.00125
 69 O    -0.19125   -0.04766    0.29177
 70 O     0.02906    0.01749   -0.00259
 71 O    -0.02702   -0.08113   -0.01379
 72 O    -0.04296   -0.04638    0.01492
 73 O    -0.01570    0.00413    0.00561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144230    1.471246   14.209609    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438765    3.683548   14.189138    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735789    1.469155   14.204554    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015955    3.685306   14.201878    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293308    4.394098   16.361970    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013267    2.190324   16.345907    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711531    4.420252   16.276054    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438258    2.185663   16.297430    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728450    5.920134   14.197773    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013969    8.139422   14.198054    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294716    5.900781   14.210258    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577441    8.144478   14.190187    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577555    6.640546   16.281817    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287824    8.850827   16.312718    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007084    6.637658   16.316478    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298340    1.460164   14.205714    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578280    3.686281   14.192864    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155323    4.421677   16.267403    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546304    2.213663   16.401472    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157069    5.916329   14.189743    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441817    8.137615   14.186864    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717475    8.866665   16.278694    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.432985    6.642570   16.305995    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147065    8.863735   16.271301    ( 0.0000,  0.0000,  0.0000)
  48 H      0.313558    1.759092   19.705716    ( 0.0000,  0.0000,  0.0000)
  49 H      6.989415    2.727454   17.896906    ( 0.0000,  0.0000,  0.0000)
  50 H      6.501965    2.414743   20.026436    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019709    4.593733   19.656444    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178280    4.521737   18.562121    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763624    3.922739   19.683966    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374297    4.827538   18.534854    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728794    1.502313   20.140477    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670323    3.104429   20.159751    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354101    6.119333   19.666407    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358692    7.018775   18.554574    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136634    6.807796   20.095087    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029372    8.986916   19.646840    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194642    8.933989   18.557386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813707    8.393978   19.695906    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354573    9.305923   18.543435    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681539    5.902271   20.073404    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636981    7.614080   20.080044    ( 0.0000,  0.0000,  0.0000)
  66 O      7.473874    2.593776   19.609157    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035472    4.561721   19.560053    ( 0.0000,  0.0000,  0.0000)
  68 O      1.367001    0.321808   19.548998    ( 0.0000,  0.0000,  0.0000)
  69 O      5.168155    2.313080   20.533962    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494444    6.970856   19.558178    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046710    8.908498   19.555735    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328226    4.777697   19.542345    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135569    6.763143   20.455915    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:56:26  -4.77   +inf  -269.576180    3             
iter:   2  00:57:32  -4.78  -3.38  -269.574106    3             
iter:   3  00:58:38  -5.50  -3.46  -269.570913    2             
iter:   4  00:59:44  -5.47  -4.15  -269.570730    3             
iter:   5  01:00:50  -6.65  -4.42  -269.570636    2             
iter:   6  01:01:56  -6.41  -4.39  -269.570604    2             
iter:   7  01:03:02  -6.66  -4.59  -269.570645    2             
iter:   8  01:04:08  -7.78  -4.63  -269.570635    2             

Converged after 8 iterations.

Dipole moment: (46.461914, -7.569054, 0.216557) |e|*Ang

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

Kinetic:       -616.674247
Potential:     +462.076418
External:        +0.000000
XC:            -125.680671
Entropy (-ST):   -0.523846
Local:          +10.969788
--------------------------
Free energy:   -269.832558
Extrapolated:  -269.570635

Fermi level: -2.14816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42373    0.23506
  0   296     -2.38309    0.22822
  0   297     -2.23492    0.17606
  0   298     -1.89412    0.01827

  1   295     -2.47145    0.24051
  1   296     -2.44150    0.23737
  1   297     -2.34113    0.21830
  1   298     -2.24088    0.17913



Forces in eV/Ang:
  0 Cu    0.00356   -0.01042    0.03715
  1 Cu   -0.00116   -0.00213    0.05799
  2 Cu    0.00485   -0.00281    0.04832
  3 Cu   -0.00157    0.00183    0.04498
  4 Cu    0.00179   -0.01229   -0.01977
  5 Cu   -0.01477    0.01125    0.04508
  6 Cu   -0.01734   -0.02331   -0.02109
  7 Cu   -0.00166   -0.01484   -0.01945
  8 Cu   -0.03867    0.02777    0.05838
  9 Cu   -0.00689   -0.00250   -0.01169
 10 Cu    0.01663    0.00991    0.00617
 11 Cu    0.01947   -0.00516    0.03028
 12 Cu    0.02353   -0.02059    0.09597
 13 Cu   -0.00468   -0.01444    0.04466
 14 Cu    0.01251   -0.00068   -0.02832
 15 Cu    0.01581    0.00340   -0.02195
 16 Cu   -0.00462    0.00410    0.05600
 17 Cu    0.00722   -0.00039    0.04469
 18 Cu    0.00295    0.01113    0.03282
 19 Cu   -0.01546    0.00211    0.04782
 20 Cu   -0.01458   -0.03674    0.00516
 21 Cu   -0.00061   -0.01216   -0.01095
 22 Cu   -0.01660   -0.00245   -0.04101
 23 Cu    0.00081    0.00169   -0.01292
 24 Cu    0.00611    0.00039   -0.00775
 25 Cu    0.00457   -0.02944    0.02237
 26 Cu   -0.00210    0.00665   -0.01142
 27 Cu   -0.00213   -0.00312   -0.02419
 28 Cu    0.00473   -0.00740   -0.02563
 29 Cu    0.01415   -0.02440   -0.01502
 30 Cu   -0.00613   -0.00022    0.05570
 31 Cu    0.00361   -0.00088    0.04745
 32 Cu    0.00157   -0.00184   -0.03840
 33 Cu   -0.00391   -0.02449   -0.05548
 34 Cu    0.02023    0.01628    0.03176
 35 Cu   -0.00314   -0.01478    0.01393
 36 Cu    0.02006    0.00634   -0.02216
 37 Cu   -0.00029    0.00351    0.15269
 38 Cu    0.00421    0.00460    0.04879
 39 Cu    0.00994    0.00393    0.05677
 40 Cu   -0.01042   -0.00662   -0.03720
 41 Cu    0.00697   -0.01325   -0.03425
 42 Cu    0.00302   -0.00523   -0.01513
 43 Cu   -0.00299   -0.00189   -0.00598
 44 Cu   -0.00094    0.00809   -0.01561
 45 Cu    0.00289   -0.00069   -0.02812
 46 Cu    0.00430    0.00397   -0.01686
 47 Cu   -0.00756    0.01651   -0.03325
 48 H    -0.15926    0.08071   -0.00417
 49 H     0.01623    0.00533   -0.86402
 50 H     0.43283    0.14254   -0.05803
 51 H    -0.01020    0.01573    0.00445
 52 H    -0.01139    0.01725    0.01276
 53 H    -0.12816   -0.00466   -0.00751
 54 H    -0.02916   -0.03375    0.01733
 55 H    -0.02750    0.02026    0.07724
 56 H     0.03303   -0.08685    0.08788
 57 H     0.00782    0.00008    0.00891
 58 H     0.01168    0.00674    0.01090
 59 H    -0.04359    0.00204    0.03491
 60 H    -0.00905   -0.03131    0.00465
 61 H    -0.00733   -0.02621    0.01610
 62 H     0.02472   -0.00011    0.00966
 63 H    -0.00810    0.01071    0.00795
 64 H    -0.01354   -0.01229    0.00381
 65 H    -0.01877    0.00868   -0.00617
 66 O     0.17533    0.02067    0.13369
 67 O    -0.01559    0.09648   -0.01448
 68 O    -0.01655    0.03813   -0.00031
 69 O    -0.19737   -0.04211    0.29853
 70 O     0.03207    0.01327   -0.00460
 71 O    -0.02381   -0.08257   -0.01857
 72 O    -0.05934   -0.06947    0.01048
 73 O    -0.01538    0.00286    0.00560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143991    1.471400   14.209996    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438721    3.683510   14.189083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735868    1.469186   14.204592    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016095    3.685248   14.202129    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293445    4.394028   16.362529    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013179    2.190155   16.346126    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711673    4.420184   16.275943    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438317    2.185642   16.297351    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728455    5.920117   14.197702    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014013    8.139387   14.198029    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294741    5.900583   14.210403    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577423    8.144497   14.190134    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577522    6.640480   16.281715    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287865    8.850822   16.312642    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007189    6.637445   16.316425    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298499    1.460262   14.205997    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578251    3.686139   14.193017    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155386    4.421612   16.267389    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546385    2.213633   16.402644    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157055    5.916282   14.189720    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441810    8.137647   14.186785    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717502    8.866623   16.278563    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433022    6.642518   16.305922    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146993    8.863857   16.271147    ( 0.0000,  0.0000,  0.0000)
  48 H      0.312579    1.759287   19.704759    ( 0.0000,  0.0000,  0.0000)
  49 H      6.992516    2.726194   17.895380    ( 0.0000,  0.0000,  0.0000)
  50 H      6.504553    2.416002   20.025341    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019666    4.593734   19.656413    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178210    4.521645   18.562091    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762677    3.922863   19.683828    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374107    4.827564   18.534837    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728694    1.502202   20.140593    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670599    3.104003   20.159909    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354143    6.119573   19.666431    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358764    7.019094   18.554552    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136433    6.807872   20.095145    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029353    8.986796   19.646855    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194540    8.933749   18.557386    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813887    8.394352   19.695916    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354660    9.306190   18.543399    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681555    5.902170   20.073334    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636840    7.614026   20.079933    ( 0.0000,  0.0000,  0.0000)
  66 O      7.471925    2.594138   19.609250    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035437    4.562008   19.559946    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366686    0.322609   19.548981    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167221    2.312637   20.535039    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494533    6.971258   19.558128    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046483    8.908050   19.555658    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328138    4.777985   19.542481    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135492    6.763141   20.455886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:05:57  -4.73   +inf  -269.576463    3             
iter:   2  01:07:03  -5.50  -3.66  -269.575259    3             
iter:   3  01:08:09  -5.96  -3.85  -269.574538    2             
iter:   4  01:09:15  -5.52  -4.04  -269.574218    3             
iter:   5  01:10:21  -6.20  -4.33  -269.574132    2             
iter:   6  01:11:27  -6.31  -4.54  -269.574106    2             
iter:   7  01:12:33  -6.35  -4.61  -269.574202    2             
iter:   8  01:13:39  -7.45  -4.62  -269.574154    2             

Converged after 8 iterations.

Dipole moment: (46.446595, -7.502307, 0.215765) |e|*Ang

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

Kinetic:       -616.551004
Potential:     +461.978322
External:        +0.000000
XC:            -125.711800
Entropy (-ST):   -0.523833
Local:          +10.972245
--------------------------
Free energy:   -269.836071
Extrapolated:  -269.574154

Fermi level: -2.15072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42645    0.23508
  0   296     -2.38569    0.22823
  0   297     -2.23749    0.17606
  0   298     -1.89639    0.01822

  1   295     -2.47411    0.24052
  1   296     -2.44416    0.23738
  1   297     -2.34323    0.21818
  1   298     -2.24342    0.17911



Forces in eV/Ang:
  0 Cu    0.00386   -0.00884    0.02998
  1 Cu   -0.00051   -0.00165    0.04980
  2 Cu    0.00379   -0.00180    0.04079
  3 Cu   -0.00218    0.00271    0.03731
  4 Cu    0.00195   -0.01206   -0.02054
  5 Cu   -0.01396    0.01104    0.04453
  6 Cu   -0.01832   -0.02354   -0.02345
  7 Cu   -0.00200   -0.01513   -0.01947
  8 Cu   -0.03706    0.02694    0.05765
  9 Cu   -0.00598   -0.00129   -0.01161
 10 Cu    0.01638    0.00859    0.00452
 11 Cu    0.01820   -0.00424    0.03055
 12 Cu    0.02493   -0.02141    0.08912
 13 Cu   -0.00139   -0.01415    0.03749
 14 Cu    0.01211   -0.00017   -0.03381
 15 Cu    0.01039    0.00415   -0.02594
 16 Cu   -0.00382    0.00276    0.04810
 17 Cu    0.00729   -0.00106    0.03699
 18 Cu    0.00278    0.00971    0.02564
 19 Cu   -0.01443    0.00181    0.04155
 20 Cu   -0.01496   -0.03667    0.00530
 21 Cu   -0.00158   -0.01201   -0.01026
 22 Cu   -0.01595   -0.00178   -0.04282
 23 Cu    0.00087    0.00346   -0.01331
 24 Cu    0.00474   -0.00123   -0.00846
 25 Cu    0.00253   -0.02737    0.02173
 26 Cu   -0.00271    0.00626   -0.01150
 27 Cu   -0.00299   -0.00339   -0.02879
 28 Cu    0.00509   -0.00579   -0.03113
 29 Cu    0.01300   -0.02393   -0.02176
 30 Cu   -0.00539    0.00086    0.04839
 31 Cu    0.00361   -0.00074    0.03864
 32 Cu    0.00119   -0.00244   -0.03964
 33 Cu   -0.00306   -0.02410   -0.05790
 34 Cu    0.01936    0.01541    0.03375
 35 Cu   -0.00298   -0.01494    0.01772
 36 Cu    0.01803    0.00351   -0.02594
 37 Cu    0.00522    0.00013    0.13238
 38 Cu    0.00353    0.00343    0.04105
 39 Cu    0.00886    0.00329    0.05037
 40 Cu   -0.00984   -0.00708   -0.03775
 41 Cu    0.00674   -0.01310   -0.03252
 42 Cu    0.00337   -0.00484   -0.01554
 43 Cu   -0.00088   -0.00106   -0.00681
 44 Cu    0.00095    0.00667   -0.01660
 45 Cu    0.00369   -0.00211   -0.03506
 46 Cu    0.00641    0.00325   -0.02438
 47 Cu   -0.00867    0.01866   -0.03713
 48 H    -0.17297    0.09575   -0.00236
 49 H     0.00983    0.00980   -0.85618
 50 H     0.36109    0.12271   -0.02435
 51 H    -0.00764    0.01581    0.00480
 52 H    -0.01127    0.01777    0.01220
 53 H    -0.11696    0.01420   -0.00774
 54 H    -0.02866   -0.03267    0.02154
 55 H    -0.03153    0.01969    0.07760
 56 H     0.02732   -0.08839    0.08976
 57 H     0.00615    0.00354    0.00838
 58 H     0.01164    0.00683    0.01120
 59 H    -0.04364    0.00258    0.03533
 60 H    -0.01155   -0.03017    0.00518
 61 H    -0.00784   -0.02651    0.01609
 62 H     0.02443    0.00274    0.00994
 63 H    -0.00804    0.01149    0.00668
 64 H    -0.01407   -0.01234    0.00389
 65 H    -0.01932    0.00925   -0.00596
 66 O     0.28273    0.01909    0.10397
 67 O    -0.01688    0.09737   -0.01218
 68 O    -0.01984    0.03991    0.00216
 69 O    -0.20202   -0.03685    0.30786
 70 O     0.03539    0.00946   -0.00193
 71 O    -0.02052   -0.08393   -0.01732
 72 O    -0.07436   -0.08839    0.00811
 73 O    -0.01477    0.00167    0.00630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143695    1.471591   14.210475    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438667    3.683464   14.189013    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735965    1.469224   14.204634    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016268    3.685177   14.202442    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293619    4.393941   16.363214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013073    2.189945   16.346386    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711851    4.420100   16.275796    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438383    2.185617   16.297250    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728462    5.920098   14.197611    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014069    8.139341   14.197995    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294770    5.900339   14.210581    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577400    8.144520   14.190065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577483    6.640399   16.281582    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287918    8.850818   16.312539    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007319    6.637182   16.316349    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298694    1.460385   14.206355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578215    3.685962   14.193214    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155461    4.421526   16.267369    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546505    2.213583   16.404052    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157040    5.916224   14.189689    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441802    8.137688   14.186683    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717536    8.866568   16.278388    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433071    6.642453   16.305819    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146903    8.864011   16.270952    ( 0.0000,  0.0000,  0.0000)
  48 H      0.311181    1.759727   19.703551    ( 0.0000,  0.0000,  0.0000)
  49 H      6.996369    2.724630   17.893474    ( 0.0000,  0.0000,  0.0000)
  50 H      6.507378    2.417460   20.024160    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019630    4.593738   19.656374    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178121    4.521534   18.562054    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761563    3.923165   19.683649    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373873    4.827602   18.534838    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728547    1.502064   20.140744    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670923    3.103440   20.160129    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354184    6.119897   19.666458    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358855    7.019491   18.554526    ( 0.0000,  0.0000,  0.0000)
  59 H      6.136176    6.807970   20.095224    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029318    8.986649   19.646875    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194408    8.933445   18.557392    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814109    8.394831   19.695933    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354769    9.306525   18.543343    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681571    5.902042   20.073248    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636658    7.613966   20.079794    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470288    2.594493   19.609151    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035381    4.562384   19.559813    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366263    0.323644   19.548969    ( 0.0000,  0.0000,  0.0000)
  69 O      5.165988    2.312118   20.536454    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494669    6.971734   19.558073    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046216    8.907472   19.555550    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327911    4.778183   19.542639    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135399    6.763132   20.455854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:15:26  -4.52   +inf  -269.588335    3             
iter:   2  01:16:32  -4.51  -3.25  -269.584639    3             
iter:   3  01:17:38  -5.24  -3.32  -269.578565    2             
iter:   4  01:18:44  -5.29  -4.04  -269.578182    3             
iter:   5  01:19:50  -6.45  -4.32  -269.578082    2             
iter:   6  01:20:56  -6.32  -4.28  -269.578030    2             
iter:   7  01:22:02  -6.41  -4.52  -269.578096    2             
iter:   8  01:23:08  -7.64  -4.52  -269.578083    2             

Converged after 8 iterations.

Dipole moment: (46.434247, -7.414372, 0.209716) |e|*Ang

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

Kinetic:       -616.453573
Potential:     +461.910692
External:        +0.000000
XC:            -125.747737
Entropy (-ST):   -0.523843
Local:          +10.974457
--------------------------
Free energy:   -269.840004
Extrapolated:  -269.578083

Fermi level: -2.15315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42871    0.23506
  0   296     -2.38790    0.22818
  0   297     -2.23966    0.17593
  0   298     -1.89917    0.01828

  1   295     -2.47646    0.24051
  1   296     -2.44678    0.23740
  1   297     -2.34587    0.21823
  1   298     -2.24586    0.17912



Forces in eV/Ang:
  0 Cu    0.00357   -0.01090    0.03829
  1 Cu   -0.00133   -0.00216    0.05955
  2 Cu    0.00525   -0.00292    0.04994
  3 Cu   -0.00145    0.00176    0.04667
  4 Cu    0.00238   -0.01212   -0.01867
  5 Cu   -0.01555    0.01202    0.04612
  6 Cu   -0.01742   -0.02331   -0.01938
  7 Cu   -0.00103   -0.01455   -0.01815
  8 Cu   -0.03540    0.02612    0.05265
  9 Cu   -0.00641   -0.00232   -0.01162
 10 Cu    0.01535    0.00959    0.00511
 11 Cu    0.01915   -0.00549    0.02845
 12 Cu    0.02260   -0.01959    0.08971
 13 Cu   -0.00534   -0.01395    0.04214
 14 Cu    0.01168   -0.00117   -0.02578
 15 Cu    0.01693    0.00367   -0.01891
 16 Cu   -0.00500    0.00439    0.05775
 17 Cu    0.00707   -0.00029    0.04623
 18 Cu    0.00290    0.01158    0.03405
 19 Cu   -0.01592    0.00217    0.04920
 20 Cu   -0.01466   -0.03732    0.00551
 21 Cu   -0.00016   -0.01258   -0.01000
 22 Cu   -0.01701   -0.00288   -0.03994
 23 Cu    0.00061    0.00136   -0.01290
 24 Cu    0.00646    0.00058   -0.00782
 25 Cu    0.00513   -0.02842    0.02011
 26 Cu   -0.00182    0.00606   -0.01141
 27 Cu   -0.00028   -0.00244   -0.02164
 28 Cu    0.00422   -0.00801   -0.02340
 29 Cu    0.01346   -0.02247   -0.01305
 30 Cu   -0.00652   -0.00056    0.05728
 31 Cu    0.00360   -0.00086    0.04924
 32 Cu    0.00180   -0.00128   -0.03678
 33 Cu   -0.00431   -0.02507   -0.05423
 34 Cu    0.01837    0.01539    0.02951
 35 Cu   -0.00318   -0.01302    0.01276
 36 Cu    0.02029    0.00660   -0.02020
 37 Cu    0.00892   -0.00511    0.11694
 38 Cu    0.00463    0.00479    0.05035
 39 Cu    0.01056    0.00392    0.05792
 40 Cu   -0.01048   -0.00660   -0.03746
 41 Cu    0.00712   -0.01324   -0.03497
 42 Cu    0.00299   -0.00522   -0.01573
 43 Cu   -0.00324   -0.00214   -0.00575
 44 Cu   -0.00165    0.00880   -0.01484
 45 Cu    0.00229   -0.00137   -0.02569
 46 Cu    0.00330    0.00465   -0.01530
 47 Cu   -0.00609    0.01326   -0.02979
 48 H    -0.17266    0.09239    0.00231
 49 H    -0.00114    0.01767   -0.83857
 50 H     0.28818    0.10238    0.00987
 51 H    -0.00540    0.01593    0.00499
 52 H    -0.01145    0.01846    0.01122
 53 H    -0.10745    0.02796   -0.00705
 54 H    -0.02796   -0.03121    0.02678
 55 H    -0.03629    0.01827    0.07749
 56 H     0.01890   -0.08707    0.09042
 57 H     0.00489    0.00677    0.00750
 58 H     0.01200    0.00693    0.01169
 59 H    -0.04324    0.00322    0.03540
 60 H    -0.01457   -0.02894    0.00516
 61 H    -0.00854   -0.02681    0.01476
 62 H     0.02484    0.00641    0.00975
 63 H    -0.00744    0.01154    0.00622
 64 H    -0.01474   -0.01221    0.00370
 65 H    -0.01997    0.00977   -0.00603
 66 O     0.37754    0.03659    0.06660
 67 O    -0.01769    0.09827   -0.01456
 68 O    -0.02178    0.03834   -0.00098
 69 O    -0.19821   -0.03292    0.31804
 70 O     0.03790    0.00584   -0.00496
 71 O    -0.01654   -0.08464   -0.02080
 72 O    -0.08445   -0.10094    0.00023
 73 O    -0.01487    0.00041    0.00632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.143337    1.471825   14.211049    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438601    3.683407   14.188925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736082    1.469272   14.204684    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016484    3.685087   14.202822    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.293829    4.393838   16.364046    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012938    2.189689   16.346708    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712067    4.419995   16.275627    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438474    2.185588   16.297139    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728470    5.920073   14.197498    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014140    8.139288   14.197954    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294810    5.900038   14.210794    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577374    8.144548   14.189979    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577443    6.640304   16.281428    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.287981    8.850811   16.312423    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007477    6.636864   16.316266    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298932    1.460536   14.206790    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578170    3.685750   14.193451    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155558    4.421425   16.267356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546673    2.213500   16.405709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157018    5.916152   14.189652    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441788    8.137743   14.186561    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717575    8.866499   16.278185    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433126    6.642378   16.305703    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146797    8.864190   16.270725    ( 0.0000,  0.0000,  0.0000)
  48 H      0.309292    1.760438   19.702065    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001052    2.722734   17.891130    ( 0.0000,  0.0000,  0.0000)
  50 H      6.510314    2.419100   20.022955    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019606    4.593748   19.656330    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178009    4.521407   18.562008    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760277    3.923703   19.683423    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373588    4.827653   18.534875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728333    1.501894   20.140940    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671285    3.102721   20.160425    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354219    6.120325   19.666487    ( 0.0000,  0.0000,  0.0000)
  58 H      7.358970    7.019979   18.554497    ( 0.0000,  0.0000,  0.0000)
  59 H      6.135852    6.808095   20.095329    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029256    8.986473   19.646904    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194242    8.933067   18.557405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814381    8.395439   19.695958    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354906    9.306939   18.543262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681582    5.901883   20.073143    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636427    7.613899   20.079623    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469258    2.594891   19.608741    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035299    4.562872   19.559644    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365710    0.324943   19.548955    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164418    2.311520   20.538298    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494866    6.972287   19.558004    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045911    8.906738   19.555397    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327497    4.778242   19.542801    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135285    6.763111   20.455817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:27:07  -4.48   +inf  -269.586711    3             
iter:   2  01:28:13  -5.31  -3.55  -269.584396    3             
iter:   3  01:29:19  -5.69  -3.78  -269.583305    3             
iter:   4  01:30:25  -5.36  -3.90  -269.582728    3             
iter:   5  01:31:31  -5.96  -4.24  -269.582617    2             
iter:   6  01:32:37  -6.38  -4.47  -269.582573    2             
iter:   7  01:33:43  -6.12  -4.53  -269.582707    2             
iter:   8  01:34:49  -7.45  -4.54  -269.582653    2             

Converged after 8 iterations.

Dipole moment: (46.422241, -7.305898, 0.209163) |e|*Ang

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

Kinetic:       -616.264581
Potential:     +461.764246
External:        +0.000000
XC:            -125.797704
Entropy (-ST):   -0.523831
Local:          +10.977302
--------------------------
Free energy:   -269.844569
Extrapolated:  -269.582653

Fermi level: -2.15616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.43193    0.23509
  0   296     -2.39095    0.22819
  0   297     -2.24266    0.17592
  0   298     -1.90178    0.01821

  1   295     -2.47959    0.24053
  1   296     -2.44992    0.23742
  1   297     -2.34827    0.21807
  1   298     -2.24882    0.17910



Forces in eV/Ang:
  0 Cu    0.00398   -0.00869    0.02879
  1 Cu   -0.00027   -0.00151    0.04873
  2 Cu    0.00355   -0.00166    0.03984
  3 Cu   -0.00238    0.00291    0.03658
  4 Cu    0.00266   -0.01188   -0.01934
  5 Cu   -0.01463    0.01192    0.04562
  6 Cu   -0.01875   -0.02365   -0.02246
  7 Cu   -0.00134   -0.01475   -0.01795
  8 Cu   -0.03263    0.02483    0.05145
  9 Cu   -0.00494   -0.00078   -0.01111
 10 Cu    0.01487    0.00796    0.00314
 11 Cu    0.01704   -0.00436    0.02875
 12 Cu    0.02404   -0.02043    0.08042
 13 Cu   -0.00137   -0.01343    0.03271
 14 Cu    0.01106   -0.00048   -0.03260
 15 Cu    0.01050    0.00469   -0.02436
 16 Cu   -0.00371    0.00266    0.04718
 17 Cu    0.00711   -0.00117    0.03587
 18 Cu    0.00274    0.00970    0.02459
 19 Cu   -0.01414    0.00178    0.04078
 20 Cu   -0.01488   -0.03722    0.00555
 21 Cu   -0.00124   -0.01262   -0.00903
 22 Cu   -0.01617   -0.00202   -0.04243
 23 Cu    0.00062    0.00357   -0.01288
 24 Cu    0.00457   -0.00145   -0.00840
 25 Cu    0.00245   -0.02552    0.01942
 26 Cu   -0.00252    0.00543   -0.01126
 27 Cu   -0.00130   -0.00278   -0.02737
 28 Cu    0.00435   -0.00625   -0.03031
 29 Cu    0.01176   -0.02175   -0.02145
 30 Cu   -0.00525    0.00081    0.04747
 31 Cu    0.00354   -0.00072    0.03758
 32 Cu    0.00132   -0.00208   -0.03846
 33 Cu   -0.00321   -0.02459   -0.05738
 34 Cu    0.01673    0.01403    0.03182
 35 Cu   -0.00280   -0.01293    0.01770
 36 Cu    0.01800    0.00327   -0.02553
 37 Cu    0.01690   -0.01054    0.08614
 38 Cu    0.00346    0.00332    0.04004
 39 Cu    0.00876    0.00310    0.04940
 40 Cu   -0.00996   -0.00715   -0.03826
 41 Cu    0.00679   -0.01291   -0.03268
 42 Cu    0.00328   -0.00486   -0.01621
 43 Cu   -0.00038   -0.00105   -0.00648
 44 Cu    0.00082    0.00703   -0.01567
 45 Cu    0.00330   -0.00327   -0.03448
 46 Cu    0.00613    0.00368   -0.02477
 47 Cu   -0.00710    0.01542   -0.03474
 48 H    -0.15484    0.06589    0.00891
 49 H    -0.01060    0.02460   -0.82441
 50 H     0.22492    0.08461    0.03936
 51 H    -0.00418    0.01591    0.00563
 52 H    -0.01125    0.01937    0.00939
 53 H    -0.10224    0.03262   -0.00564
 54 H    -0.02800   -0.03075    0.03147
 55 H    -0.04096    0.01646    0.07788
 56 H     0.00835   -0.08249    0.09032
 57 H     0.00437    0.00855    0.00703
 58 H     0.01223    0.00695    0.01241
 59 H    -0.04255    0.00379    0.03573
 60 H    -0.01807   -0.02748    0.00556
 61 H    -0.00886   -0.02738    0.01197
 62 H     0.02549    0.01129    0.00986
 63 H    -0.00768    0.01295    0.00648
 64 H    -0.01533   -0.01200    0.00370
 65 H    -0.02040    0.00988   -0.00566
 66 O     0.43223    0.07174    0.04495
 67 O    -0.01741    0.09825   -0.01058
 68 O    -0.02295    0.03438    0.00093
 69 O    -0.18878   -0.03038    0.33021
 70 O     0.04002    0.00360   -0.00209
 71 O    -0.01300   -0.08448   -0.01588
 72 O    -0.08885   -0.10251   -0.00423
 73 O    -0.01472   -0.00048    0.00731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142914    1.472106   14.211732    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438525    3.683343   14.188818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736221    1.469329   14.204737    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016742    3.684979   14.203283    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294087    4.393713   16.365026    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012781    2.189382   16.347074    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712326    4.419869   16.275409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438574    2.185559   16.297001    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728478    5.920047   14.197360    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014225    8.139221   14.197901    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294856    5.899679   14.211045    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577341    8.144580   14.189872    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577398    6.640192   16.281233    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288057    8.850806   16.312270    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007666    6.636486   16.316151    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299215    1.460718   14.207322    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578115    3.685496   14.193749    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155674    4.421297   16.267333    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.546915    2.213368   16.407584    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156996    5.916065   14.189605    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441774    8.137812   14.186411    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717623    8.866411   16.277922    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433195    6.642289   16.305543    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146669    8.864406   16.270445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.306882    1.761383   19.700277    ( 0.0000,  0.0000,  0.0000)
  49 H      7.006659    2.720468   17.888279    ( 0.0000,  0.0000,  0.0000)
  50 H      6.513216    2.420899   20.021794    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019601    4.593766   19.656282    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177872    4.521266   18.561949    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758799    3.924526   19.683147    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373242    4.827718   18.534966    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728028    1.501684   20.141191    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671661    3.101832   20.160811    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354246    6.120875   19.666518    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359112    7.020567   18.554467    ( 0.0000,  0.0000,  0.0000)
  59 H      6.135452    6.808250   20.095467    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029152    8.986267   19.646943    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194034    8.932603   18.557418    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814713    8.396208   19.695993    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355071    9.307445   18.543155    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681584    5.901689   20.073017    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636138    7.613828   20.079417    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469104    2.595450   19.607909    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035188    4.563495   19.559446    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365000    0.326539   19.548944    ( 0.0000,  0.0000,  0.0000)
  69 O      5.162482    2.310837   20.540683    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495142    6.972921   19.557926    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045571    8.905819   19.555207    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326853    4.778132   19.542955    ( 0.0000,  0.0000,  0.0000)
  73 O      5.135146    6.763075   20.455779    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:36:37  -4.32   +inf  -269.604577    3             
iter:   2  01:37:43  -4.29  -3.14  -269.598763    3             
iter:   3  01:38:49  -5.03  -3.22  -269.588727    2             
iter:   4  01:39:55  -5.16  -3.95  -269.588106    3             
iter:   5  01:41:01  -6.29  -4.24  -269.588020    2             
iter:   6  01:42:07  -6.31  -4.20  -269.587939    2             
iter:   7  01:43:13  -6.28  -4.52  -269.588015    2             
iter:   8  01:44:19  -7.52  -4.47  -269.588013    2             

Converged after 8 iterations.

Dipole moment: (46.418500, -7.168643, 0.202493) |e|*Ang

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

Kinetic:       -616.099015
Potential:     +461.644516
External:        +0.000000
XC:            -125.850677
Entropy (-ST):   -0.523848
Local:          +10.979087
--------------------------
Free energy:   -269.849937
Extrapolated:  -269.588013

Fermi level: -2.15859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.43415    0.23506
  0   296     -2.39311    0.22814
  0   297     -2.24478    0.17576
  0   298     -1.90460    0.01828

  1   295     -2.48192    0.24052
  1   296     -2.45258    0.23745
  1   297     -2.35092    0.21813
  1   298     -2.25127    0.17911



Forces in eV/Ang:
  0 Cu    0.00360   -0.01127    0.03892
  1 Cu   -0.00142   -0.00215    0.06058
  2 Cu    0.00560   -0.00293    0.05110
  3 Cu   -0.00136    0.00174    0.04801
  4 Cu    0.00325   -0.01187   -0.01720
  5 Cu   -0.01655    0.01312    0.04749
  6 Cu   -0.01757   -0.02339   -0.01738
  7 Cu   -0.00010   -0.01412   -0.01636
  8 Cu   -0.03022    0.02351    0.04438
  9 Cu   -0.00549   -0.00182   -0.01128
 10 Cu    0.01350    0.00898    0.00353
 11 Cu    0.01816   -0.00566    0.02566
 12 Cu    0.02095   -0.01810    0.07982
 13 Cu   -0.00597   -0.01311    0.03791
 14 Cu    0.01057   -0.00148   -0.02325
 15 Cu    0.01881    0.00394   -0.01636
 16 Cu   -0.00535    0.00455    0.05900
 17 Cu    0.00684   -0.00024    0.04726
 18 Cu    0.00284    0.01194    0.03474
 19 Cu   -0.01633    0.00222    0.05022
 20 Cu   -0.01477   -0.03809    0.00593
 21 Cu    0.00040   -0.01321   -0.00861
 22 Cu   -0.01749   -0.00351   -0.03874
 23 Cu    0.00033    0.00110   -0.01258
 24 Cu    0.00666    0.00060   -0.00788
 25 Cu    0.00560   -0.02653    0.01705
 26 Cu   -0.00144    0.00503   -0.01122
 27 Cu    0.00216   -0.00156   -0.01938
 28 Cu    0.00324   -0.00914   -0.02102
 29 Cu    0.01219   -0.01982   -0.01131
 30 Cu   -0.00691   -0.00083    0.05844
 31 Cu    0.00356   -0.00082    0.05055
 32 Cu    0.00204   -0.00049   -0.03474
 33 Cu   -0.00484   -0.02582   -0.05288
 34 Cu    0.01535    0.01371    0.02599
 35 Cu   -0.00299   -0.01024    0.01127
 36 Cu    0.02071    0.00741   -0.02001
 37 Cu    0.02240   -0.01851    0.06062
 38 Cu    0.00506    0.00487    0.05147
 39 Cu    0.01118    0.00384    0.05861
 40 Cu   -0.01055   -0.00661   -0.03793
 41 Cu    0.00730   -0.01314   -0.03582
 42 Cu    0.00293   -0.00524   -0.01667
 43 Cu   -0.00324   -0.00228   -0.00528
 44 Cu   -0.00235    0.00943   -0.01363
 45 Cu    0.00155   -0.00251   -0.02337
 46 Cu    0.00230    0.00542   -0.01440
 47 Cu   -0.00374    0.00816   -0.02624
 48 H    -0.11675    0.01533    0.01832
 49 H    -0.02556    0.03580   -0.79698
 50 H     0.17957    0.07203    0.06037
 51 H    -0.00417    0.01594    0.00617
 52 H    -0.01140    0.02048    0.00704
 53 H    -0.10151    0.02630   -0.00287
 54 H    -0.02790   -0.02995    0.03570
 55 H    -0.04515    0.01446    0.07855
 56 H    -0.00426   -0.07449    0.08918
 57 H     0.00505    0.00896    0.00624
 58 H     0.01300    0.00700    0.01314
 59 H    -0.04115    0.00439    0.03557
 60 H    -0.02131   -0.02600    0.00527
 61 H    -0.00934   -0.02799    0.00743
 62 H     0.02641    0.01614    0.00953
 63 H    -0.00743    0.01363    0.00768
 64 H    -0.01602   -0.01151    0.00340
 65 H    -0.02080    0.00972   -0.00553
 66 O     0.43915    0.12644    0.02644
 67 O    -0.01572    0.09759   -0.01195
 68 O    -0.02163    0.02685   -0.00371
 69 O    -0.16929   -0.03034    0.34118
 70 O     0.04029    0.00289   -0.00581
 71 O    -0.00986   -0.08283   -0.01615
 72 O    -0.08300   -0.08966   -0.01360
 73 O    -0.01541   -0.00111    0.00751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142420    1.472441   14.212524    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438435    3.683267   14.188686    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736381    1.469400   14.204796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017056    3.684845   14.203827    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294389    4.393569   16.366181    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012585    2.189017   16.347515    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712635    4.419716   16.275164    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438713    2.185528   16.296855    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728487    5.920012   14.197191    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014334    8.139146   14.197836    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294920    5.899248   14.211335    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577305    8.144617   14.189741    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577360    6.640064   16.281014    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288146    8.850794   16.312104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007891    6.636044   16.316029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299547    1.460937   14.207951    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578048    3.685202   14.194099    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155823    4.421154   16.267316    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547257    2.213159   16.409649    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156965    5.915958   14.189550    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441747    8.137905   14.186235    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717675    8.866302   16.277624    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433269    6.642191   16.305364    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146527    8.864643   16.270131    ( 0.0000,  0.0000,  0.0000)
  48 H      0.303974    1.762425   19.698165    ( 0.0000,  0.0000,  0.0000)
  49 H      7.013286    2.717805   17.884854    ( 0.0000,  0.0000,  0.0000)
  50 H      6.515952    2.422844   20.020744    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019615    4.593795   19.656231    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177704    4.521118   18.561867    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757089    3.925657   19.682819    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372824    4.827795   18.535138    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727602    1.501422   20.141516    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672013    3.100766   20.161308    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354266    6.121566   19.666552    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359290    7.021269   18.554442    ( 0.0000,  0.0000,  0.0000)
  59 H      6.134961    6.808444   20.095649    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028987    8.986026   19.646993    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193777    8.932034   18.557419    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815120    8.397182   19.696041    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355268    9.308062   18.543021    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681572    5.901455   20.072867    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635778    7.613752   20.079169    ( 0.0000,  0.0000,  0.0000)
  66 O      7.470036    2.596393   19.606517    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035049    4.564286   19.559209    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364106    0.328457   19.548922    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160175    2.310053   20.543761    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495515    6.973646   19.557827    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045200    8.904683   19.554972    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325956    4.777858   19.543067    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134974    6.763021   20.455743    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:46:06  -4.33   +inf  -269.599698    3             
iter:   2  01:47:12  -5.22  -3.49  -269.596470    3             
iter:   3  01:48:18  -5.56  -3.74  -269.595123    3             
iter:   4  01:49:24  -5.30  -3.82  -269.594360    3             
iter:   5  01:50:30  -5.79  -4.16  -269.594251    2             
iter:   6  01:51:36  -6.46  -4.38  -269.594183    2             
iter:   7  01:52:42  -6.04  -4.48  -269.594303    2             
iter:   8  01:53:48  -7.45  -4.49  -269.594267    2             

Converged after 8 iterations.

Dipole moment: (46.418928, -7.002843, 0.202458) |e|*Ang

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

Kinetic:       -615.868720
Potential:     +461.465003
External:        +0.000000
XC:            -125.908394
Entropy (-ST):   -0.523846
Local:          +10.979767
--------------------------
Free energy:   -269.856190
Extrapolated:  -269.594267

Fermi level: -2.16156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.43737    0.23509
  0   296     -2.39611    0.22814
  0   297     -2.24771    0.17574
  0   298     -1.90709    0.01820

  1   295     -2.48505    0.24053
  1   296     -2.45572    0.23747
  1   297     -2.35319    0.21793
  1   298     -2.25420    0.17908



Forces in eV/Ang:
  0 Cu    0.00408   -0.00868    0.02808
  1 Cu   -0.00005   -0.00140    0.04823
  2 Cu    0.00343   -0.00159    0.03948
  3 Cu   -0.00250    0.00302    0.03654
  4 Cu    0.00369   -0.01164   -0.01770
  5 Cu   -0.01575    0.01329    0.04709
  6 Cu   -0.01913   -0.02378   -0.02066
  7 Cu   -0.00026   -0.01410   -0.01593
  8 Cu   -0.02603    0.02159    0.04195
  9 Cu   -0.00348   -0.00012   -0.01044
 10 Cu    0.01272    0.00721    0.00126
 11 Cu    0.01527   -0.00448    0.02556
 12 Cu    0.02187   -0.01870    0.06797
 13 Cu   -0.00189   -0.01237    0.02692
 14 Cu    0.00986   -0.00068   -0.03074
 15 Cu    0.01270    0.00503   -0.02266
 16 Cu   -0.00372    0.00266    0.04686
 17 Cu    0.00682   -0.00121    0.03529
 18 Cu    0.00272    0.00982    0.02397
 19 Cu   -0.01392    0.00176    0.04043
 20 Cu   -0.01475   -0.03801    0.00574
 21 Cu   -0.00059   -0.01358   -0.00751
 22 Cu   -0.01662   -0.00267   -0.04156
 23 Cu    0.00025    0.00340   -0.01202
 24 Cu    0.00448   -0.00159   -0.00823
 25 Cu    0.00263   -0.02294    0.01620
 26 Cu   -0.00210    0.00409   -0.01085
 27 Cu    0.00118   -0.00183   -0.02593
 28 Cu    0.00285   -0.00774   -0.02837
 29 Cu    0.01008   -0.01870   -0.02054
 30 Cu   -0.00524    0.00061    0.04712
 31 Cu    0.00341   -0.00070    0.03726
 32 Cu    0.00153   -0.00135   -0.03654
 33 Cu   -0.00364   -0.02537   -0.05627
 34 Cu    0.01270    0.01180    0.02781
 35 Cu   -0.00239   -0.00953    0.01653
 36 Cu    0.01856    0.00429   -0.02690
 37 Cu    0.03290   -0.02680    0.01735
 38 Cu    0.00350    0.00329    0.03962
 39 Cu    0.00883    0.00291    0.04876
 40 Cu   -0.01021   -0.00713   -0.03907
 41 Cu    0.00693   -0.01263   -0.03362
 42 Cu    0.00308   -0.00502   -0.01737
 43 Cu    0.00004   -0.00106   -0.00575
 44 Cu    0.00033    0.00754   -0.01413
 45 Cu    0.00272   -0.00475   -0.03292
 46 Cu    0.00552    0.00439   -0.02508
 47 Cu   -0.00422    0.00935   -0.03185
 48 H    -0.06148   -0.05289    0.02818
 49 H    -0.03885    0.04627   -0.77212
 50 H     0.16249    0.06808    0.06771
 51 H    -0.00597    0.01582    0.00729
 52 H    -0.01116    0.02189    0.00401
 53 H    -0.10633    0.00725    0.00067
 54 H    -0.02861   -0.03039    0.03674
 55 H    -0.04712    0.01392    0.08147
 56 H    -0.01678   -0.06464    0.08879
 57 H     0.00716    0.00676    0.00595
 58 H     0.01359    0.00685    0.01395
 59 H    -0.03916    0.00480    0.03564
 60 H    -0.02377   -0.02431    0.00542
 61 H    -0.00933   -0.02889    0.00165
 62 H     0.02642    0.02047    0.00985
 63 H    -0.00823    0.01593    0.00918
 64 H    -0.01651   -0.01086    0.00339
 65 H    -0.02077    0.00879   -0.00473
 66 O     0.38816    0.18787    0.03464
 67 O    -0.01248    0.09465   -0.00594
 68 O    -0.01821    0.01868   -0.00216
 69 O    -0.14257   -0.03212    0.34925
 70 O     0.03897    0.00423   -0.00234
 71 O    -0.00833   -0.07852   -0.00700
 72 O    -0.06816   -0.06253   -0.01604
 73 O    -0.01630   -0.00103    0.00897

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.141853    1.472835   14.213443    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438336    3.683183   14.188528    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736564    1.469482   14.204853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017426    3.684685   14.204476    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294750    4.393402   16.367503    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012358    2.188586   16.348002    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713000    4.419534   16.274851    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438872    2.185500   16.296672    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728495    5.919977   14.196986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014463    8.139052   14.197754    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294993    5.898742   14.211668    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577260    8.144657   14.189581    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577326    6.639919   16.280735    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288248    8.850781   16.311888    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008152    6.635529   16.315858    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299930    1.461195   14.208710    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577969    3.684859   14.194537    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156002    4.420980   16.267275    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.547756    2.212827   16.411797    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156937    5.915832   14.189483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441717    8.138022   14.186023    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717737    8.866160   16.277240    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433363    6.642079   16.305117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146364    8.864914   16.269748    ( 0.0000,  0.0000,  0.0000)
  48 H      0.300680    1.763292   19.695691    ( 0.0000,  0.0000,  0.0000)
  49 H      7.021098    2.714686   17.880776    ( 0.0000,  0.0000,  0.0000)
  50 H      6.518440    2.424953   20.019834    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019645    4.593841   19.656185    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177498    4.520971   18.561746    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755066    3.927083   19.682442    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372313    4.827881   18.535414    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727019    1.501098   20.141949    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672284    3.099520   20.161944    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354285    6.122420   19.666587    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359516    7.022108   18.554425    ( 0.0000,  0.0000,  0.0000)
  59 H      6.134364    6.808686   20.095889    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028736    8.985750   19.647059    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193460    8.931333   18.557381    ( 0.0000,  0.0000,  0.0000)
  62 H      0.815621    8.398424   19.696110    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355500    9.308822   18.542862    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681537    5.901176   20.072690    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635331    7.613671   20.078875    ( 0.0000,  0.0000,  0.0000)
  66 O      7.472107    2.598078   19.604473    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034887    4.565282   19.558950    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362996    0.330738   19.548893    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157529    2.309137   20.547737    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496005    6.974487   19.557715    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044797    8.903292   19.554721    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324810    4.777492   19.543117    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134755    6.762945   20.455715    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:58:36  -4.24   +inf  -269.619134    3             
iter:   2  01:59:42  -4.25  -3.12  -269.613020    3             
iter:   3  02:00:48  -5.01  -3.19  -269.601928    2             
iter:   4  02:01:54  -5.14  -3.91  -269.601361    3             
iter:   5  02:03:00  -6.27  -4.18  -269.601285    2             
iter:   6  02:04:06  -6.20  -4.15  -269.601177    2             
iter:   7  02:05:12  -6.35  -4.47  -269.601233    2             
iter:   8  02:06:18  -7.40  -4.47  -269.601234    2             
iter:   9  02:07:24  -6.59  -4.56  -269.601177    2             
iter:  10  02:08:30  -7.65  -5.00  -269.601177    2             

Converged after 10 iterations.

Dipole moment: (46.427290, -6.798073, 0.197698) |e|*Ang

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

Kinetic:       -615.615259
Potential:     +461.267522
External:        +0.000000
XC:            -125.961454
Entropy (-ST):   -0.523878
Local:          +10.969953
--------------------------
Free energy:   -269.863116
Extrapolated:  -269.601177

Fermi level: -2.16393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.43966    0.23508
  0   296     -2.39829    0.22811
  0   297     -2.24982    0.17561
  0   298     -1.90959    0.01822

  1   295     -2.48740    0.24053
  1   296     -2.45837    0.23750
  1   297     -2.35556    0.21793
  1   298     -2.25658    0.17909



Forces in eV/Ang:
  0 Cu    0.00393   -0.00962    0.03241
  1 Cu   -0.00043   -0.00164    0.05307
  2 Cu    0.00442   -0.00177    0.04417
  3 Cu   -0.00217    0.00255    0.04115
  4 Cu    0.00434   -0.01158   -0.01592
  5 Cu   -0.01717    0.01448    0.04881
  6 Cu   -0.01873   -0.02379   -0.01766
  7 Cu    0.00083   -0.01350   -0.01408
  8 Cu   -0.02275    0.01987    0.03664
  9 Cu   -0.00287   -0.00021   -0.00962
 10 Cu    0.01135    0.00702    0.00094
 11 Cu    0.01516   -0.00486    0.02352
 12 Cu    0.02046   -0.01722    0.06319
 13 Cu   -0.00338   -0.01182    0.02731
 14 Cu    0.00903   -0.00085   -0.02647
 15 Cu    0.01657    0.00501   -0.01772
 16 Cu   -0.00444    0.00314    0.05184
 17 Cu    0.00665   -0.00082    0.04025
 18 Cu    0.00268    0.01053    0.02810
 19 Cu   -0.01496    0.00196    0.04433
 20 Cu   -0.01488   -0.03857    0.00648
 21 Cu    0.00031   -0.01426   -0.00626
 22 Cu   -0.01736   -0.00380   -0.03909
 23 Cu    0.00037    0.00206   -0.01081
 24 Cu    0.00539   -0.00099   -0.00724
 25 Cu    0.00393   -0.02237    0.01468
 26 Cu   -0.00171    0.00302   -0.01016
 27 Cu    0.00353   -0.00164   -0.02307
 28 Cu    0.00207   -0.00989   -0.02363
 29 Cu    0.00986   -0.01676   -0.01692
 30 Cu   -0.00607    0.00024    0.05161
 31 Cu    0.00340   -0.00059    0.04272
 32 Cu    0.00194   -0.00012   -0.03403
 33 Cu   -0.00452   -0.02632   -0.05380
 34 Cu    0.01064    0.01068    0.02460
 35 Cu   -0.00235   -0.00698    0.01431
 36 Cu    0.01998    0.00612   -0.02420
 37 Cu    0.04278   -0.03702   -0.01806
 38 Cu    0.00426    0.00362    0.04434
 39 Cu    0.01002    0.00314    0.05257
 40 Cu   -0.01042   -0.00684   -0.03869
 41 Cu    0.00730   -0.01276   -0.03480
 42 Cu    0.00291   -0.00532   -0.01767
 43 Cu   -0.00117   -0.00158   -0.00439
 44 Cu   -0.00096    0.00873   -0.01225
 45 Cu    0.00166   -0.00563   -0.02854
 46 Cu    0.00381    0.00506   -0.02161
 47 Cu   -0.00174    0.00426   -0.02743
 48 H     0.00387   -0.11994    0.04055
 49 H    -0.05923    0.06169   -0.73283
 50 H     0.17449    0.07465    0.05972
 51 H    -0.00937    0.01562    0.00853
 52 H    -0.01103    0.02358    0.00164
 53 H    -0.11198   -0.02326    0.00540
 54 H    -0.02837   -0.03045    0.03366
 55 H    -0.04431    0.01605    0.08631
 56 H    -0.02684   -0.05402    0.08944
 57 H     0.01104    0.00138    0.00524
 58 H     0.01424    0.00562    0.01444
 59 H    -0.03561    0.00498    0.03498
 60 H    -0.02403   -0.02212    0.00510
 61 H    -0.00929   -0.02883   -0.00387
 62 H     0.02441    0.02083    0.01005
 63 H    -0.00885    0.01704    0.01064
 64 H    -0.01681   -0.00950    0.00349
 65 H    -0.02014    0.00707   -0.00338
 66 O     0.28683    0.25221    0.05311
 67 O    -0.00578    0.08738   -0.00390
 68 O    -0.00857    0.01150   -0.00792
 69 O    -0.10152   -0.03949    0.34535
 70 O     0.02943    0.00667   -0.00275
 71 O    -0.00838   -0.06646   -0.00146
 72 O    -0.03453   -0.02152   -0.01669
 73 O    -0.02344   -0.00023    0.00997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.141208    1.473299   14.214498    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438229    3.683091   14.188340    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736772    1.469580   14.204906    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017868    3.684492   14.205246    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295179    4.393212   16.369015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012085    2.188078   16.348555    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713432    4.419317   16.274470    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439076    2.185481   16.296466    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728505    5.919937   14.196742    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014624    8.138940   14.197656    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295085    5.898146   14.212049    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577209    8.144696   14.189387    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577311    6.639753   16.280394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288364    8.850759   16.311633    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008459    6.634934   16.315642    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300370    1.461499   14.209620    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577873    3.684469   14.195077    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156230    4.420779   16.267217    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.548494    2.212297   16.413897    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156904    5.915678   14.189408    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441676    8.138177   14.185776    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717806    8.865973   16.276766    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433471    6.641955   16.304799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146187    8.865205   16.269300    ( 0.0000,  0.0000,  0.0000)
  48 H      0.297237    1.763563   19.692826    ( 0.0000,  0.0000,  0.0000)
  49 H      7.030271    2.711067   17.875990    ( 0.0000,  0.0000,  0.0000)
  50 H      6.520729    2.427311   20.019022    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019676    4.593911   19.656152    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177244    4.520843   18.561565    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752605    3.928709   19.682027    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371682    4.827967   18.535806    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726253    1.500714   20.142553    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672403    3.098099   20.162768    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354325    6.123442   19.666625    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359808    7.023103   18.554424    ( 0.0000,  0.0000,  0.0000)
  59 H      6.133647    6.808988   20.096204    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028373    8.985436   19.647143    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193070    8.930464   18.557268    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816231    8.400006   19.696209    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355769    9.309765   18.542681    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681466    5.900846   20.072480    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634775    7.613576   20.078531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.475095    2.601057   19.601710    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034734    4.566514   19.558677    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361657    0.333438   19.548825    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154680    2.308012   20.552843    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496593    6.975484   19.557588    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044351    8.901637   19.554481    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323531    4.777225   19.543084    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134435    6.762847   20.455706    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:10:15  -4.57   +inf  -269.610065    2             
iter:   2  02:11:21  -5.54  -3.69  -269.609381    2             
iter:   3  02:12:27  -6.12  -3.73  -269.609032    2             
iter:   4  02:13:33  -5.61  -3.94  -269.608812    2             
iter:   5  02:14:39  -6.34  -4.16  -269.608656    3             
iter:   6  02:15:45  -6.35  -4.31  -269.608650    2             
iter:   7  02:16:51  -6.65  -4.45  -269.608687    2             
iter:   8  02:17:57  -7.43  -4.60  -269.608672    2             

Converged after 8 iterations.

Dipole moment: (46.436313, -6.552919, 0.193980) |e|*Ang

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

Kinetic:       -615.498893
Potential:     +461.163946
External:        +0.000000
XC:            -125.983090
Entropy (-ST):   -0.523848
Local:          +10.971290
--------------------------
Free energy:   -269.870596
Extrapolated:  -269.608672

Fermi level: -2.16611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44190    0.23509
  0   296     -2.40038    0.22809
  0   297     -2.25187    0.17554
  0   298     -1.91158    0.01819

  1   295     -2.48962    0.24053
  1   296     -2.46083    0.23753
  1   297     -2.35761    0.21790
  1   298     -2.25886    0.17915



Forces in eV/Ang:
  0 Cu    0.00413   -0.01080    0.03387
  1 Cu   -0.00060   -0.00171    0.05487
  2 Cu    0.00465   -0.00260    0.04652
  3 Cu   -0.00195    0.00260    0.04390
  4 Cu    0.00495   -0.01074   -0.01402
  5 Cu   -0.01776    0.01448    0.05009
  6 Cu   -0.01873   -0.02347   -0.01470
  7 Cu    0.00154   -0.01396   -0.01182
  8 Cu   -0.01797    0.01728    0.02968
  9 Cu   -0.00320    0.00013   -0.00886
 10 Cu    0.00882    0.00654   -0.00082
 11 Cu    0.01423   -0.00463    0.02049
 12 Cu    0.02112   -0.01746    0.05275
 13 Cu   -0.00131   -0.01093    0.02303
 14 Cu    0.00726   -0.00218   -0.02436
 15 Cu    0.01319    0.00546   -0.01523
 16 Cu   -0.00495    0.00416    0.05450
 17 Cu    0.00642   -0.00071    0.04237
 18 Cu    0.00275    0.01164    0.03028
 19 Cu   -0.01537    0.00206    0.04679
 20 Cu   -0.01483   -0.03967    0.00709
 21 Cu    0.00040   -0.01409   -0.00434
 22 Cu   -0.01742   -0.00353   -0.03722
 23 Cu   -0.00029    0.00194   -0.01154
 24 Cu    0.00581   -0.00143   -0.00857
 25 Cu    0.00461   -0.01981    0.01115
 26 Cu   -0.00100    0.00260   -0.00982
 27 Cu    0.00537   -0.00115   -0.02239
 28 Cu    0.00370   -0.00829   -0.02226
 29 Cu    0.00929   -0.01478   -0.01726
 30 Cu   -0.00650   -0.00083    0.05403
 31 Cu    0.00337   -0.00077    0.04514
 32 Cu    0.00200   -0.00029   -0.03063
 33 Cu   -0.00497   -0.02621   -0.05098
 34 Cu    0.00913    0.00906    0.02212
 35 Cu   -0.00127   -0.00513    0.01513
 36 Cu    0.01817    0.00375   -0.02536
 37 Cu    0.05621   -0.04992   -0.07325
 38 Cu    0.00469    0.00464    0.04698
 39 Cu    0.01064    0.00313    0.05428
 40 Cu   -0.01030   -0.00752   -0.03864
 41 Cu    0.00715   -0.01304   -0.03498
 42 Cu    0.00290   -0.00455   -0.01806
 43 Cu   -0.00109   -0.00177   -0.00468
 44 Cu   -0.00226    0.00893   -0.01197
 45 Cu    0.00075   -0.00506   -0.02663
 46 Cu    0.00238    0.00516   -0.02289
 47 Cu   -0.00171    0.00311   -0.02488
 48 H     0.04940   -0.15328    0.04136
 49 H    -0.07607    0.07724   -0.68834
 50 H     0.22327    0.09528    0.03574
 51 H    -0.01382    0.01589    0.01007
 52 H    -0.01123    0.02524    0.00047
 53 H    -0.12118   -0.05343    0.00954
 54 H    -0.02931   -0.03053    0.02518
 55 H    -0.03790    0.02317    0.09908
 56 H    -0.02922   -0.05336    0.09917
 57 H     0.01663   -0.00477    0.00509
 58 H     0.01551    0.00613    0.01474
 59 H    -0.03340    0.00520    0.03527
 60 H    -0.02070   -0.02056    0.00512
 61 H    -0.00992   -0.03060   -0.00722
 62 H     0.01986    0.02004    0.01147
 63 H    -0.01012    0.02113    0.00987
 64 H    -0.01748   -0.00902    0.00336
 65 H    -0.02009    0.00519   -0.00215
 66 O     0.14950    0.24293    0.10671
 67 O    -0.00125    0.07947   -0.00205
 68 O    -0.00261    0.00910   -0.00676
 69 O    -0.08961   -0.03621    0.33251
 70 O     0.02738    0.01280   -0.00217
 71 O    -0.01331   -0.05845    0.00176
 72 O    -0.01246    0.02429   -0.01256
 73 O    -0.01955    0.00129    0.01134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.140493    1.473838   14.215684    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438108    3.682991   14.188117    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736992    1.469696   14.204941    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018394    3.684257   14.206150    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295695    4.392995   16.370694    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011773    2.187483   16.349163    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713936    4.419049   16.274016    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439311    2.185478   16.296247    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728510    5.919891   14.196442    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014828    8.138804   14.197526    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295207    5.897453   14.212465    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577153    8.144733   14.189150    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577332    6.639567   16.279974    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288511    8.850741   16.311334    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008820    6.634254   16.315364    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300874    1.461855   14.210709    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577766    3.684030   14.195756    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156507    4.420529   16.267127    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.549610    2.211444   16.415612    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156868    5.915489   14.189318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441611    8.138384   14.185486    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717876    8.865737   16.276188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433588    6.641819   16.304378    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145991    8.865519   16.268784    ( 0.0000,  0.0000,  0.0000)
  48 H      0.293912    1.762831   19.689461    ( 0.0000,  0.0000,  0.0000)
  49 H      7.041027    2.706902   17.870525    ( 0.0000,  0.0000,  0.0000)
  50 H      6.523175    2.430137   20.018104    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019675    4.594020   19.656150    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176928    4.520763   18.561305    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749512    3.930366   19.681589    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370892    4.828042   18.536284    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725305    1.500311   20.143474    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672318    3.096451   20.163910    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354429    6.124630   19.666666    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360193    7.024292   18.554449    ( 0.0000,  0.0000,  0.0000)
  59 H      6.132784    6.809365   20.096625    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027888    8.985084   19.647252    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192583    8.929371   18.557037    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816947    8.402010   19.696362    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356071    9.310964   18.542471    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681340    5.900456   20.072232    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634081    7.613455   20.078133    ( 0.0000,  0.0000,  0.0000)
  66 O      7.478297    2.605613   19.598418    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034625    4.568007   19.558403    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360060    0.336653   19.548713    ( 0.0000,  0.0000,  0.0000)
  69 O      5.151669    2.306646   20.559292    ( 0.0000,  0.0000,  0.0000)
  70 O      7.497297    6.976717   19.557445    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043813    8.899697   19.554280    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322240    4.777397   19.542973    ( 0.0000,  0.0000,  0.0000)
  73 O      5.134009    6.762736   20.455735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:24:09  -4.44   +inf  -269.618773    3             
iter:   2  02:25:15  -5.08  -3.49  -269.618254    2             
iter:   3  02:26:21  -5.90  -3.53  -269.616669    2             
iter:   4  02:27:27  -5.20  -3.89  -269.616677    3             
iter:   5  02:28:33  -6.29  -4.02  -269.616347    2             
iter:   6  02:29:39  -6.04  -4.13  -269.616214    2             
iter:   7  02:30:45  -6.82  -4.33  -269.616207    2             
iter:   8  02:31:51  -7.21  -4.45  -269.616186    2             
iter:   9  02:32:57  -7.55  -4.52  -269.616184    2             

Converged after 9 iterations.

Dipole moment: (46.439577, -6.260709, 0.192832) |e|*Ang

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

Kinetic:       -615.554298
Potential:     +461.195298
External:        +0.000000
XC:            -125.960028
Entropy (-ST):   -0.523923
Local:          +10.964805
--------------------------
Free energy:   -269.878145
Extrapolated:  -269.616184

Fermi level: -2.16782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44364    0.23509
  0   296     -2.40191    0.22805
  0   297     -2.25329    0.17539
  0   298     -1.91313    0.01816

  1   295     -2.49129    0.24053
  1   296     -2.46280    0.23756
  1   297     -2.35889    0.21777
  1   298     -2.26053    0.17912



Forces in eV/Ang:
  0 Cu    0.00398   -0.01060    0.03161
  1 Cu   -0.00027   -0.00166    0.05244
  2 Cu    0.00464   -0.00245    0.04394
  3 Cu   -0.00204    0.00251    0.04136
  4 Cu    0.00580   -0.01048   -0.01419
  5 Cu   -0.01884    0.01566    0.04991
  6 Cu   -0.01872   -0.02359   -0.01471
  7 Cu    0.00259   -0.01353   -0.01159
  8 Cu   -0.01160    0.01343    0.02023
  9 Cu   -0.00108    0.00103   -0.00858
 10 Cu    0.00798    0.00552   -0.00162
 11 Cu    0.01186   -0.00412    0.01698
 12 Cu    0.02070   -0.01647    0.03967
 13 Cu   -0.00074   -0.00987    0.01234
 14 Cu    0.00641   -0.00002   -0.02810
 15 Cu    0.01772    0.00514   -0.01779
 16 Cu   -0.00470    0.00396    0.05162
 17 Cu    0.00621   -0.00078    0.03968
 18 Cu    0.00256    0.01164    0.02746
 19 Cu   -0.01507    0.00201    0.04429
 20 Cu   -0.01483   -0.04023    0.00587
 21 Cu    0.00100   -0.01482   -0.00465
 22 Cu   -0.01769   -0.00441   -0.03784
 23 Cu    0.00002    0.00222   -0.01026
 24 Cu    0.00533   -0.00142   -0.00762
 25 Cu    0.00416   -0.01727    0.00942
 26 Cu   -0.00108    0.00109   -0.00941
 27 Cu    0.00646   -0.00113   -0.02579
 28 Cu    0.00147   -0.01267   -0.02552
 29 Cu    0.00838   -0.01243   -0.02113
 30 Cu   -0.00635   -0.00081    0.05128
 31 Cu    0.00310   -0.00056    0.04230
 32 Cu    0.00211    0.00050   -0.03105
 33 Cu   -0.00557   -0.02675   -0.05206
 34 Cu    0.00394    0.00530    0.01534
 35 Cu   -0.00086   -0.00048    0.01036
 36 Cu    0.01836    0.00556   -0.02685
 37 Cu    0.06686   -0.06008   -0.12859
 38 Cu    0.00464    0.00445    0.04409
 39 Cu    0.01055    0.00292    0.05212
 40 Cu   -0.01050   -0.00751   -0.04064
 41 Cu    0.00737   -0.01278   -0.03734
 42 Cu    0.00257   -0.00465   -0.02048
 43 Cu   -0.00066   -0.00112   -0.00416
 44 Cu   -0.00179    0.00847   -0.01106
 45 Cu    0.00046   -0.00730   -0.03114
 46 Cu    0.00233    0.00530   -0.02669
 47 Cu    0.00202   -0.00423   -0.02768
 48 H     0.06224   -0.11539    0.03649
 49 H    -0.09808    0.09762   -0.63395
 50 H     0.27433    0.12333    0.00893
 51 H    -0.01673    0.01715    0.01099
 52 H    -0.01164    0.02803    0.00123
 53 H    -0.11728   -0.07073    0.01195
 54 H    -0.02850   -0.02845    0.00961
 55 H    -0.02540    0.03448    0.11725
 56 H    -0.02332   -0.05997    0.11658
 57 H     0.02303   -0.01170    0.00365
 58 H     0.01644    0.00544    0.01343
 59 H    -0.03070    0.00513    0.03472
 60 H    -0.01344   -0.01901    0.00465
 61 H    -0.01128   -0.03238   -0.00635
 62 H     0.01173    0.01352    0.01271
 63 H    -0.01114    0.02393    0.00617
 64 H    -0.01813   -0.00790    0.00289
 65 H    -0.01985    0.00257   -0.00070
 66 O     0.04899    0.16170    0.18052
 67 O     0.00259    0.06881    0.00009
 68 O     0.00380    0.01561   -0.00513
 69 O    -0.08884   -0.03058    0.30570
 70 O     0.02152    0.01749    0.00087
 71 O    -0.02071   -0.04652    0.00255
 72 O     0.00442    0.05563    0.00010
 73 O    -0.02027    0.00318    0.01117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.139745    1.474439   14.216952    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437988    3.682893   14.187856    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737222    1.469829   14.204950    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019000    3.683981   14.207180    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296308    4.392762   16.372462    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011418    2.186799   16.349754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714514    4.418745   16.273438    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.439613    2.185496   16.295989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728513    5.919842   14.196084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015082    8.138643   14.197366    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295361    5.896666   14.212908    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577091    8.144758   14.188866    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577407    6.639364   16.279428    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288677    8.850696   16.310954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009236    6.633498   16.314974    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301415    1.462244   14.211962    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577647    3.683570   14.196568    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.156844    4.420242   16.266985    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.551235    2.210146   16.416486    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156830    5.915266   14.189216    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441519    8.138652   14.185150    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.717944    8.865426   16.275446    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433715    6.641677   16.303801    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145801    8.865808   16.268164    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290823    1.761211   19.685458    ( 0.0000,  0.0000,  0.0000)
  49 H      7.053437    2.702237   17.864592    ( 0.0000,  0.0000,  0.0000)
  50 H      6.526327    2.433767   20.016752    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019612    4.594192   19.656196    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176534    4.520777   18.560961    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745689    3.931904   19.681141    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369919    4.828109   18.536734    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724249    1.499993   20.144934    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672048    3.094471   20.165588    ( 0.0000,  0.0000,  0.0000)
  57 H      0.354664    6.125942   19.666704    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360699    7.025689   18.554496    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131763    6.809828   20.097177    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027319    8.984696   19.647387    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191973    8.927999   18.556681    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817719    8.404456   19.696594    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356398    9.312485   18.542198    ( 0.0000,  0.0000,  0.0000)
  64 H      4.681134    5.900006   20.071938    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633223    7.613287   20.077686    ( 0.0000,  0.0000,  0.0000)
  66 O      7.480904    2.611339   19.595139    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034599    4.569741   19.558147    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358202    0.340530   19.548561    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148498    2.305044   20.567092    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498092    6.978261   19.557310    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043100    8.897513   19.554132    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321079    4.778343   19.542874    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133447    6.762628   20.455811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:35:50  -4.32   +inf  -269.625829    3             
iter:   2  02:36:56  -5.48  -3.62  -269.624696    3             
iter:   3  02:38:02  -5.94  -3.70  -269.624257    3             
iter:   4  02:39:08  -5.27  -3.77  -269.623742    3             
iter:   5  02:40:14  -5.90  -3.93  -269.623530    3             
iter:   6  02:41:20  -6.12  -4.14  -269.623498    3             
iter:   7  02:42:26  -6.13  -4.25  -269.623441    2             
iter:   8  02:43:32  -7.36  -4.35  -269.623409    2             
iter:   9  02:44:38  -7.00  -4.50  -269.623382    2             
iter:  10  02:45:44  -6.69  -4.50  -269.623400    2             
iter:  11  02:46:51  -7.75  -4.76  -269.623397    2             

Converged after 11 iterations.

Dipole moment: (46.426230, -5.910983, 0.186325) |e|*Ang

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

Kinetic:       -615.895008
Potential:     +461.462275
External:        +0.000000
XC:            -125.889971
Entropy (-ST):   -0.523862
Local:          +10.961238
--------------------------
Free energy:   -269.885328
Extrapolated:  -269.623397

Fermi level: -2.17258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44844    0.23510
  0   296     -2.40644    0.22800
  0   297     -2.25769    0.17520
  0   298     -1.91774    0.01813

  1   295     -2.49615    0.24054
  1   296     -2.46793    0.23761
  1   297     -2.36331    0.21768
  1   298     -2.26550    0.17923



Forces in eV/Ang:
  0 Cu    0.00389   -0.00973    0.03244
  1 Cu    0.00013   -0.00146    0.05355
  2 Cu    0.00456   -0.00148    0.04504
  3 Cu   -0.00242    0.00257    0.04257
  4 Cu    0.00687   -0.01075   -0.01232
  5 Cu   -0.02018    0.01785    0.05103
  6 Cu   -0.01877   -0.02418   -0.01251
  7 Cu    0.00408   -0.01169   -0.00909
  8 Cu   -0.00520    0.01004    0.01021
  9 Cu    0.00164    0.00071   -0.00840
 10 Cu    0.00704    0.00497   -0.00246
 11 Cu    0.00982   -0.00504    0.01412
 12 Cu    0.01885   -0.01709    0.03478
 13 Cu    0.00044   -0.00937    0.01078
 14 Cu    0.00719    0.00011   -0.02082
 15 Cu    0.02204    0.00403   -0.01136
 16 Cu   -0.00451    0.00304    0.05290
 17 Cu    0.00604   -0.00087    0.04058
 18 Cu    0.00247    0.01093    0.02830
 19 Cu   -0.01481    0.00187    0.04490
 20 Cu   -0.01450   -0.04035    0.00613
 21 Cu    0.00189   -0.01694   -0.00280
 22 Cu   -0.01806   -0.00630   -0.03663
 23 Cu    0.00053    0.00130   -0.00833
 24 Cu    0.00489   -0.00047   -0.00617
 25 Cu    0.00375   -0.01531    0.00718
 26 Cu   -0.00098    0.00035   -0.00898
 27 Cu    0.00714   -0.00029   -0.01860
 28 Cu   -0.00136   -0.01473   -0.01844
 29 Cu    0.00669   -0.00950   -0.01463
 30 Cu   -0.00619   -0.00003    0.05230
 31 Cu    0.00308   -0.00038    0.04386
 32 Cu    0.00213    0.00235   -0.02917
 33 Cu   -0.00631   -0.02779   -0.05099
 34 Cu   -0.00089    0.00314    0.01014
 35 Cu   -0.00110    0.00210    0.00666
 36 Cu    0.01848    0.00578   -0.02085
 37 Cu    0.07672   -0.07195   -0.17671
 38 Cu    0.00454    0.00356    0.04520
 39 Cu    0.01047    0.00269    0.05283
 40 Cu   -0.01083   -0.00701   -0.04086
 41 Cu    0.00741   -0.01209   -0.03751
 42 Cu    0.00210   -0.00583   -0.02130
 43 Cu   -0.00030   -0.00099   -0.00411
 44 Cu   -0.00148    0.00927   -0.00967
 45 Cu    0.00114   -0.00863   -0.02324
 46 Cu    0.00380    0.00646   -0.02140
 47 Cu    0.00580   -0.01024   -0.01933
 48 H     0.03629   -0.00126    0.03001
 49 H    -0.12413    0.11983   -0.57191
 50 H     0.29787    0.14685   -0.00535
 51 H    -0.01536    0.01898    0.01182
 52 H    -0.01136    0.03068    0.00721
 53 H    -0.09175   -0.06261    0.01375
 54 H    -0.02503   -0.02371   -0.00648
 55 H    -0.00585    0.04962    0.13908
 56 H    -0.00798   -0.07364    0.14052
 57 H     0.02760   -0.01611    0.00159
 58 H     0.01644    0.00372    0.01407
 59 H    -0.02739    0.00503    0.03368
 60 H    -0.00543   -0.01623    0.00435
 61 H    -0.01333   -0.03230    0.00252
 62 H     0.00225    0.00520    0.01327
 63 H    -0.01188    0.02454    0.00329
 64 H    -0.01794   -0.00601    0.00313
 65 H    -0.01877   -0.00042    0.00202
 66 O     0.03166   -0.00152    0.23694
 67 O     0.00338    0.05359   -0.00843
 68 O     0.01817    0.02115   -0.01138
 69 O    -0.08787   -0.02072    0.24710
 70 O     0.00979    0.01577    0.00118
 71 O    -0.02564   -0.02666   -0.01229
 72 O     0.00651    0.04616    0.01848
 73 O    -0.02780    0.00457    0.00974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.139012    1.475085   14.218226    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437896    3.682795   14.187550    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737453    1.469980   14.204922    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019680    3.683648   14.208329    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297010    4.392509   16.374286    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011028    2.186027   16.350316    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715183    4.418406   16.272780    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440029    2.185535   16.295746    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728519    5.919786   14.195677    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015388    8.138468   14.197184    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295548    5.895792   14.213360    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577024    8.144766   14.188529    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577550    6.639155   16.278801    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288837    8.850606   16.310545    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009699    6.632692   16.314513    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301954    1.462659   14.213358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577512    3.683110   14.197500    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157252    4.419920   16.266835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.553511    2.208248   16.416017    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156794    5.915006   14.189099    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441399    8.139003   14.184776    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718017    8.865022   16.274585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433867    6.641544   16.303091    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145651    8.866019   16.267501    ( 0.0000,  0.0000,  0.0000)
  48 H      0.287752    1.759665   19.680672    ( 0.0000,  0.0000,  0.0000)
  49 H      7.067395    2.697211   17.858470    ( 0.0000,  0.0000,  0.0000)
  50 H      6.530672    2.438579   20.014662    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019487    4.594467   19.656313    ( 0.0000,  0.0000,  0.0000)
  52 H      4.176052    4.520949   18.560591    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741259    3.933359   19.680699    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368766    4.828191   18.536993    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723265    1.499939   20.147252    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671726    3.091955   20.168146    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355097    6.127339   19.666725    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361348    7.027290   18.554582    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130579    6.810387   20.097884    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026730    8.984286   19.647551    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191203    8.926305   18.556275    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818461    8.407318   19.696933    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356735    9.314374   18.541832    ( 0.0000,  0.0000,  0.0000)
  64 H      4.680826    5.899508   20.071599    ( 0.0000,  0.0000,  0.0000)
  65 H      4.632184    7.613044   20.077211    ( 0.0000,  0.0000,  0.0000)
  66 O      7.482676    2.616783   19.592487    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034675    4.571637   19.557828    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356183    0.345205   19.548300    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145174    2.303269   20.575861    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498883    6.980135   19.557187    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042133    8.895235   19.553899    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320090    4.780072   19.542969    ( 0.0000,  0.0000,  0.0000)
  73 O      5.132648    6.762541   20.455934    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  02:48:38  -4.16   +inf  -269.634000    3             
iter:   2  02:49:44  -5.24  -3.48  -269.632156    3             
iter:   3  02:50:51  -5.60  -3.58  -269.631096    3             
iter:   4  02:51:57  -5.18  -3.68  -269.630366    3             
iter:   5  02:53:03  -5.73  -3.84  -269.630260    3             
iter:   6  02:54:09  -5.88  -3.96  -269.630154    3             
iter:   7  02:55:15  -5.99  -4.18  -269.630034    3             
iter:   8  02:56:21  -6.35  -4.21  -269.629929    2             
iter:   9  02:57:27  -6.26  -4.31  -269.629983    2             
iter:  10  02:58:33  -7.15  -4.57  -269.629934    2             
iter:  11  02:59:39  -7.22  -4.68  -269.629967    2             
iter:  12  03:00:45  -7.50  -4.84  -269.629960    2             

Converged after 12 iterations.

Dipole moment: (46.393692, -5.511105, 0.181185) |e|*Ang

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

Kinetic:       -615.943252
Potential:     +461.468062
External:        +0.000000
XC:            -125.855293
Entropy (-ST):   -0.523837
Local:          +10.962440
--------------------------
Free energy:   -269.891879
Extrapolated:  -269.629960

Fermi level: -2.17685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45274    0.23510
  0   296     -2.41049    0.22796
  0   297     -2.26164    0.17503
  0   298     -1.92165    0.01807

  1   295     -2.50042    0.24054
  1   296     -2.47255    0.23765
  1   297     -2.36711    0.21755
  1   298     -2.26994    0.17931



Forces in eV/Ang:
  0 Cu    0.00403   -0.01015    0.03093
  1 Cu    0.00021   -0.00133    0.05221
  2 Cu    0.00472   -0.00165    0.04412
  3 Cu   -0.00231    0.00269    0.04187
  4 Cu    0.00802   -0.00991   -0.01110
  5 Cu   -0.02111    0.01861    0.05129
  6 Cu   -0.01893   -0.02397   -0.01043
  7 Cu    0.00537   -0.01155   -0.00732
  8 Cu    0.00181    0.00555   -0.00179
  9 Cu    0.00268    0.00157   -0.00878
 10 Cu    0.00500    0.00380   -0.00489
 11 Cu    0.00771   -0.00412    0.00887
 12 Cu    0.01944   -0.01996    0.02318
 13 Cu    0.00414   -0.00855    0.00403
 14 Cu    0.00613    0.00044   -0.02023
 15 Cu    0.02300    0.00287   -0.01022
 16 Cu   -0.00485    0.00336    0.05214
 17 Cu    0.00564   -0.00094    0.03958
 18 Cu    0.00250    0.01141    0.02722
 19 Cu   -0.01493    0.00177    0.04430
 20 Cu   -0.01467   -0.04144    0.00602
 21 Cu    0.00222   -0.01749   -0.00120
 22 Cu   -0.01830   -0.00684   -0.03559
 23 Cu    0.00058    0.00160   -0.00895
 24 Cu    0.00436   -0.00131   -0.00752
 25 Cu    0.00329   -0.01181    0.00281
 26 Cu   -0.00050   -0.00057   -0.00922
 27 Cu    0.00796    0.00065   -0.01886
 28 Cu   -0.00180   -0.01605   -0.01761
 29 Cu    0.00537   -0.00668   -0.01551
 30 Cu   -0.00650   -0.00049    0.05139
 31 Cu    0.00290   -0.00032    0.04281
 32 Cu    0.00195    0.00284   -0.02705
 33 Cu   -0.00694   -0.02778   -0.04988
 34 Cu   -0.00458   -0.00037    0.00228
 35 Cu    0.00004    0.00554    0.00173
 36 Cu    0.01763    0.00450   -0.02117
 37 Cu    0.08309   -0.07926   -0.22633
 38 Cu    0.00483    0.00387    0.04434
 39 Cu    0.01098    0.00240    0.05173
 40 Cu   -0.01074   -0.00751   -0.04166
 41 Cu    0.00751   -0.01228   -0.03841
 42 Cu    0.00205   -0.00548   -0.02275
 43 Cu    0.00051   -0.00038   -0.00545
 44 Cu   -0.00155    0.00812   -0.01021
 45 Cu    0.00116   -0.00923   -0.02214
 46 Cu    0.00435    0.00665   -0.02362
 47 Cu    0.00843   -0.01511   -0.01756
 48 H     0.00488    0.10736    0.02414
 49 H    -0.14569    0.14076   -0.51814
 50 H     0.28140    0.15431    0.00431
 51 H    -0.00802    0.02192    0.01197
 52 H    -0.01085    0.03310    0.01124
 53 H    -0.05197   -0.02504    0.01344
 54 H    -0.02132   -0.01684   -0.01199
 55 H     0.00746    0.05441    0.15921
 56 H     0.00262   -0.08252    0.16519
 57 H     0.02877   -0.01315   -0.00048
 58 H     0.01615    0.00400    0.01295
 59 H    -0.02689    0.00536    0.03370
 60 H    -0.00189   -0.01288    0.00399
 61 H    -0.01639   -0.03301    0.01072
 62 H    -0.00302    0.00689    0.01265
 63 H    -0.01235    0.02642   -0.00248
 64 H    -0.01862   -0.00528    0.00293
 65 H    -0.01938   -0.00148    0.00408
 66 O     0.06750   -0.12662    0.26453
 67 O    -0.00435    0.04005   -0.00861
 68 O     0.01891    0.01990   -0.00755
 69 O    -0.09701   -0.00215    0.18532
 70 O     0.01037    0.00942    0.00709
 71 O    -0.02424   -0.01400   -0.02053
 72 O    -0.02150    0.01215    0.02635
 73 O    -0.02331    0.00474    0.00978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.138372    1.475743   14.219380    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437848    3.682711   14.187183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737666    1.470145   14.204823    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020422    3.683263   14.209552    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297818    4.392211   16.376044    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010639    2.185170   16.350779    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715943    4.418039   16.272030    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440584    2.185593   16.295533    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728529    5.919728   14.195203    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015754    8.138272   14.196959    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295770    5.894857   14.213770    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576956    8.144748   14.188125    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.577784    6.638957   16.278069    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288986    8.850454   16.310107    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010201    6.631868   16.313953    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302453    1.463069   14.214841    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577371    3.682687   14.198527    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.157739    4.419551   16.266667    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.556593    2.205590   16.413499    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156771    5.914712   14.188945    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441244    8.139445   14.184347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718095    8.864508   16.273590    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434056    6.641435   16.302191    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145575    8.866094   16.266805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.284343    1.759456   19.674927    ( 0.0000,  0.0000,  0.0000)
  49 H      7.082798    2.692008   17.852421    ( 0.0000,  0.0000,  0.0000)
  50 H      6.536392    2.444903   20.011708    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019377    4.594914   19.656522    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175472    4.521364   18.560249    ( 0.0000,  0.0000,  0.0000)
  53 H      0.736563    3.935135   19.680258    ( 0.0000,  0.0000,  0.0000)
  54 H      1.367444    4.828350   18.536961    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722525    1.500277   20.150852    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671474    3.088684   20.172065    ( 0.0000,  0.0000,  0.0000)
  57 H      0.355784    6.128849   19.666707    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362165    7.029109   18.554709    ( 0.0000,  0.0000,  0.0000)
  59 H      6.129192    6.811058   20.098795    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026157    8.983885   19.647747    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190211    8.924223   18.555917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819099    8.410677   19.697402    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357066    9.316708   18.541294    ( 0.0000,  0.0000,  0.0000)
  64 H      4.680374    5.898962   20.071214    ( 0.0000,  0.0000,  0.0000)
  65 H      4.630922    7.612708   20.076735    ( 0.0000,  0.0000,  0.0000)
  66 O      7.483939    2.620374   19.590967    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034777    4.573602   19.557435    ( 0.0000,  0.0000,  0.0000)
  68 O      1.353985    0.350781   19.547949    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141590    2.301514   20.585026    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499681    6.982308   19.557150    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040871    8.892990   19.553465    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318970    4.782295   19.543383    ( 0.0000,  0.0000,  0.0000)
  73 O      5.131611    6.762488   20.456121    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:02:31  -4.13   +inf  -269.639672    3             
iter:   2  03:03:37  -5.23  -3.48  -269.638315    3             
iter:   3  03:04:43  -5.79  -3.55  -269.637634    3             
iter:   4  03:05:49  -5.12  -3.68  -269.637077    3             
iter:   5  03:06:55  -5.85  -3.85  -269.636846    2             
iter:   6  03:08:01  -5.88  -4.02  -269.636847    3             
iter:   7  03:09:07  -6.02  -4.17  -269.636718    2             
iter:   8  03:10:13  -7.18  -4.20  -269.636678    2             
iter:   9  03:11:19  -6.82  -4.33  -269.636649    2             
iter:  10  03:12:25  -6.66  -4.40  -269.636681    2             
iter:  11  03:13:31  -7.78  -4.73  -269.636676    2             

Converged after 11 iterations.

Dipole moment: (46.338958, -5.059700, 0.173708) |e|*Ang

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

Kinetic:       -615.855180
Potential:     +461.388998
External:        +0.000000
XC:            -125.875996
Entropy (-ST):   -0.523798
Local:          +10.967401
--------------------------
Free energy:   -269.898575
Extrapolated:  -269.636676

Fermi level: -2.18242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45820    0.23509
  0   296     -2.41573    0.22789
  0   297     -2.26676    0.17479
  0   298     -1.92697    0.01803

  1   295     -2.50597    0.24054
  1   296     -2.47846    0.23769
  1   297     -2.37228    0.21743
  1   298     -2.27572    0.17942



Forces in eV/Ang:
  0 Cu    0.00397   -0.00988    0.03151
  1 Cu    0.00058   -0.00134    0.05332
  2 Cu    0.00480   -0.00109    0.04507
  3 Cu   -0.00257    0.00256    0.04313
  4 Cu    0.00950   -0.00992   -0.00899
  5 Cu   -0.02227    0.02029    0.05190
  6 Cu   -0.01918   -0.02443   -0.00781
  7 Cu    0.00703   -0.01035   -0.00461
  8 Cu    0.01066    0.00011   -0.01641
  9 Cu    0.00488    0.00226   -0.00833
 10 Cu    0.00391    0.00249   -0.00645
 11 Cu    0.00504   -0.00361    0.00389
 12 Cu    0.01906   -0.02444    0.01609
 13 Cu    0.00812   -0.00673    0.00247
 14 Cu    0.00582    0.00087   -0.01669
 15 Cu    0.02923    0.00145   -0.00730
 16 Cu   -0.00483    0.00291    0.05329
 17 Cu    0.00534   -0.00085    0.04029
 18 Cu    0.00240    0.01136    0.02772
 19 Cu   -0.01486    0.00183    0.04492
 20 Cu   -0.01461   -0.04175    0.00636
 21 Cu    0.00307   -0.01919    0.00106
 22 Cu   -0.01875   -0.00839   -0.03428
 23 Cu    0.00106    0.00148   -0.00733
 24 Cu    0.00311   -0.00131   -0.00705
 25 Cu    0.00260   -0.00835    0.00005
 26 Cu   -0.00031   -0.00188   -0.00877
 27 Cu    0.00861    0.00074   -0.01590
 28 Cu   -0.00472   -0.01904   -0.01390
 29 Cu    0.00398   -0.00376   -0.01399
 30 Cu   -0.00653   -0.00022    0.05232
 31 Cu    0.00278   -0.00038    0.04406
 32 Cu    0.00160    0.00408   -0.02515
 33 Cu   -0.00775   -0.02849   -0.04880
 34 Cu   -0.01088   -0.00445   -0.00862
 35 Cu    0.00051    0.01034   -0.00619
 36 Cu    0.01781    0.00550   -0.01783
 37 Cu    0.07850   -0.07804   -0.25708
 38 Cu    0.00491    0.00343    0.04522
 39 Cu    0.01122    0.00230    0.05221
 40 Cu   -0.01092   -0.00710   -0.04201
 41 Cu    0.00768   -0.01163   -0.03867
 42 Cu    0.00172   -0.00604   -0.02390
 43 Cu    0.00110    0.00022   -0.00525
 44 Cu   -0.00054    0.00695   -0.00952
 45 Cu    0.00172   -0.00954   -0.01881
 46 Cu    0.00498    0.00636   -0.02235
 47 Cu    0.01363   -0.02347   -0.01337
 48 H     0.01461    0.12373    0.03507
 49 H    -0.16480    0.15975   -0.47550
 50 H     0.21310    0.13292    0.04334
 51 H     0.00291    0.02476    0.01157
 52 H    -0.00970    0.03441    0.01225
 53 H    -0.00712    0.01953    0.01435
 54 H    -0.01745   -0.00918    0.00192
 55 H     0.00839    0.03778    0.16559
 56 H    -0.00615   -0.06445    0.17408
 57 H     0.02516   -0.00313   -0.00231
 58 H     0.01531    0.00505    0.01351
 59 H    -0.02676    0.00589    0.03345
 60 H    -0.00692   -0.00764    0.00300
 61 H    -0.01922   -0.03227    0.01239
 62 H    -0.00187    0.02028    0.00972
 63 H    -0.01212    0.02732   -0.00398
 64 H    -0.01919   -0.00461    0.00284
 65 H    -0.02084   -0.00047    0.00570
 66 O     0.12432   -0.11764    0.23664
 67 O    -0.01539    0.02564   -0.00541
 68 O     0.01980    0.00016   -0.00894
 69 O    -0.07386    0.01138    0.13865
 70 O     0.01382   -0.00449    0.01049
 71 O    -0.01222   -0.00175   -0.02097
 72 O    -0.05434   -0.03506    0.01036
 73 O    -0.01766    0.00241    0.00948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.137966    1.476345   14.220182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.437888    3.682658   14.186744    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737840    1.470315   14.204616    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021201    3.682824   14.210791    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298741    4.391811   16.377614    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010305    2.184248   16.351107    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716803    4.417655   16.271205    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441390    2.185666   16.295397    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728550    5.919675   14.194665    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016175    8.138058   14.196684    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296024    5.893900   14.214087    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576891    8.144684   14.187642    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578144    6.638784   16.277240    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289081    8.850191   16.309685    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010729    6.631078   16.313284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302814    1.463422   14.216282    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577231    3.682382   14.199563    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.158330    4.419153   16.266516    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.560558    2.202051   16.408134    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156773    5.914387   14.188747    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441058    8.139989   14.183860    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718184    8.863860   16.272469    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434300    6.641365   16.301069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145662    8.865893   16.266127    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280687    1.761093   19.668223    ( 0.0000,  0.0000,  0.0000)
  49 H      7.099530    2.686883   17.846630    ( 0.0000,  0.0000,  0.0000)
  50 H      6.542967    2.452803   20.008153    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019447    4.595636   19.656848    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174785    4.522140   18.559974    ( 0.0000,  0.0000,  0.0000)
  53 H      0.732193    3.937951   19.679835    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365970    4.828690   18.536777    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722096    1.500871   20.156165    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671179    3.084728   20.177841    ( 0.0000,  0.0000,  0.0000)
  57 H      0.356737    6.130624   19.666621    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363184    7.031187   18.554907    ( 0.0000,  0.0000,  0.0000)
  59 H      6.127531    6.811872   20.099979    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025522    8.983565   19.647971    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188901    8.921671   18.555658    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819612    8.414833   19.698001    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357375    9.319597   18.540526    ( 0.0000,  0.0000,  0.0000)
  64 H      4.679715    5.898372   20.070777    ( 0.0000,  0.0000,  0.0000)
  65 H      4.629354    7.612285   20.076287    ( 0.0000,  0.0000,  0.0000)
  66 O      7.485558    2.621751   19.590503    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034738    4.575489   19.556996    ( 0.0000,  0.0000,  0.0000)
  68 O      1.351596    0.357135   19.547466    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138064    2.299995   20.593956    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500548    6.984621   19.557272    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039415    8.890958   19.552774    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317182    4.784382   19.543951    ( 0.0000,  0.0000,  0.0000)
  73 O      5.130355    6.762449   20.456393    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:15:18  -3.99   +inf  -269.648742    2             
iter:   2  03:16:24  -5.01  -3.39  -269.646251    2             
iter:   3  03:17:31  -5.48  -3.45  -269.644960    2             
iter:   4  03:18:37  -4.76  -3.59  -269.644243    3             
iter:   5  03:19:43  -5.50  -3.81  -269.643479    2             
iter:   6  03:20:49  -5.71  -4.05  -269.643603    2             
iter:   7  03:21:55  -6.03  -4.19  -269.643423    2             
iter:   8  03:23:01  -6.83  -4.32  -269.643369    2             
iter:   9  03:24:07  -6.84  -4.48  -269.643331    2             
iter:  10  03:25:13  -6.82  -4.56  -269.643341    2             
iter:  11  03:26:19  -7.60  -4.65  -269.643334    2             

Converged after 11 iterations.

Dipole moment: (46.264218, -4.565135, 0.167341) |e|*Ang

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

Kinetic:       -615.353872
Potential:     +460.996938
External:        +0.000000
XC:            -126.000076
Entropy (-ST):   -0.523743
Local:          +10.975547
--------------------------
Free energy:   -269.905205
Extrapolated:  -269.643334

Fermi level: -2.18742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46300    0.23506
  0   296     -2.42038    0.22782
  0   297     -2.27131    0.17456
  0   298     -1.93159    0.01797

  1   295     -2.51095    0.24054
  1   296     -2.48371    0.23772
  1   297     -2.37671    0.21727
  1   298     -2.28094    0.17953



Forces in eV/Ang:
  0 Cu    0.00380   -0.00975    0.03140
  1 Cu    0.00104   -0.00147    0.05401
  2 Cu    0.00481   -0.00060    0.04566
  3 Cu   -0.00301    0.00233    0.04410
  4 Cu    0.01093   -0.01007   -0.00776
  5 Cu   -0.02355    0.02178    0.05103
  6 Cu   -0.01907   -0.02510   -0.00592
  7 Cu    0.00884   -0.00924   -0.00277
  8 Cu    0.01933   -0.00587   -0.03261
  9 Cu    0.00631    0.00229   -0.00893
 10 Cu    0.00317    0.00115   -0.00848
 11 Cu    0.00246   -0.00347   -0.00256
 12 Cu    0.01992   -0.03107    0.01118
 13 Cu    0.01263   -0.00479    0.00106
 14 Cu    0.00528    0.00039   -0.01234
 15 Cu    0.03573   -0.00039   -0.00542
 16 Cu   -0.00466    0.00257    0.05388
 17 Cu    0.00515   -0.00063    0.04045
 18 Cu    0.00217    0.01140    0.02763
 19 Cu   -0.01479    0.00195    0.04508
 20 Cu   -0.01420   -0.04177    0.00573
 21 Cu    0.00399   -0.02103    0.00235
 22 Cu   -0.01889   -0.00999   -0.03403
 23 Cu    0.00131    0.00158   -0.00763
 24 Cu    0.00161   -0.00077   -0.00821
 25 Cu    0.00225   -0.00478   -0.00381
 26 Cu    0.00024   -0.00221   -0.00944
 27 Cu    0.00888    0.00004   -0.01216
 28 Cu   -0.00702   -0.02142   -0.01113
 29 Cu    0.00329   -0.00174   -0.01160
 30 Cu   -0.00640   -0.00004    0.05291
 31 Cu    0.00277   -0.00054    0.04501
 32 Cu    0.00124    0.00527   -0.02419
 33 Cu   -0.00877   -0.02911   -0.04882
 34 Cu   -0.01651   -0.00898   -0.02239
 35 Cu    0.00163    0.01446   -0.01738
 36 Cu    0.01755    0.00560   -0.01371
 37 Cu    0.06354   -0.06511   -0.26011
 38 Cu    0.00496    0.00311    0.04566
 39 Cu    0.01134    0.00229    0.05217
 40 Cu   -0.01115   -0.00652   -0.04333
 41 Cu    0.00757   -0.01061   -0.03985
 42 Cu    0.00104   -0.00662   -0.02595
 43 Cu    0.00161    0.00113   -0.00662
 44 Cu    0.00044    0.00532   -0.01068
 45 Cu    0.00270   -0.00810   -0.01594
 46 Cu    0.00519    0.00470   -0.01990
 47 Cu    0.01868   -0.03097   -0.01061
 48 H     0.08308    0.01023    0.06472
 49 H    -0.17688    0.17275   -0.45440
 50 H     0.11435    0.08421    0.09979
 51 H     0.00874    0.02747    0.01069
 52 H    -0.00839    0.03477    0.00890
 53 H     0.01830    0.03337    0.01917
 54 H    -0.01490   -0.00242    0.02704
 55 H    -0.00523   -0.00184    0.15349
 56 H    -0.04125   -0.00936    0.15816
 57 H     0.01967    0.00763   -0.00318
 58 H     0.01443    0.00656    0.01727
 59 H    -0.02501    0.00611    0.03178
 60 H    -0.01663   -0.00157    0.00051
 61 H    -0.02069   -0.03009    0.00154
 62 H     0.00047    0.03601    0.00529
 63 H    -0.01217    0.02695   -0.00005
 64 H    -0.01885   -0.00322    0.00299
 65 H    -0.02213    0.00205    0.00680
 66 O     0.13835    0.05441    0.17123
 67 O    -0.02097    0.01793    0.00365
 68 O     0.02680   -0.02881   -0.01295
 69 O    -0.01980    0.01231    0.13440
 70 O     0.01820   -0.01495    0.01034
 71 O     0.00088    0.00251   -0.00388
 72 O    -0.06026   -0.04099   -0.02221
 73 O    -0.01443   -0.00130    0.00895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.137964    1.476795   14.220322    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438051    3.682646   14.186211    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737959    1.470476   14.204254    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021975    3.682330   14.211929    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299792    4.391209   16.378877    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010099    2.183302   16.351275    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717759    4.417257   16.270360    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442577    2.185736   16.295383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728591    5.919636   14.194047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016637    8.137843   14.196330    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296310    5.892981   14.214227    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576838    8.144571   14.187054    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.578651    6.638642   16.276357    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289072    8.849771   16.309324    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011272    6.630380   16.312522    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302929    1.463643   14.217451    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577109    3.682277   14.200432    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159037    4.418737   16.266446    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.565213    2.197780   16.399660    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156812    5.914047   14.188472    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440850    8.140632   14.183285    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718301    8.863098   16.271246    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434608    6.641325   16.299725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146011    8.865273   16.265516    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277998    1.762758   19.661049    ( 0.0000,  0.0000,  0.0000)
  49 H      7.117376    2.682087   17.840965    ( 0.0000,  0.0000,  0.0000)
  50 H      6.548938    2.461651   20.004781    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019820    4.596740   19.657303    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174000    4.523374   18.559729    ( 0.0000,  0.0000,  0.0000)
  53 H      0.728617    3.942162   19.679516    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364369    4.829327   18.536864    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721773    1.501081   20.163227    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670213    3.080946   20.185471    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357906    6.132866   19.666454    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364422    7.033555   18.555260    ( 0.0000,  0.0000,  0.0000)
  59 H      6.125566    6.812851   20.101471    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024640    8.983435   19.648184    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187203    8.918621   18.555332    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820003    8.420151   19.698686    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357637    9.323099   18.539570    ( 0.0000,  0.0000,  0.0000)
  64 H      4.678806    5.897757   20.070295    ( 0.0000,  0.0000,  0.0000)
  65 H      4.627409    7.611816   20.075899    ( 0.0000,  0.0000,  0.0000)
  66 O      7.488045    2.623552   19.590141    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034437    4.577209   19.556671    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349136    0.363804   19.546758    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135590    2.298771   20.602526    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501580    6.986889   19.557580    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037958    8.889237   19.552088    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314516    4.786166   19.544116    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128892    6.762369   20.456764    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:29:13  -3.92   +inf  -269.655598    2             
iter:   2  03:30:19  -4.87  -3.33  -269.652474    3             
iter:   3  03:31:25  -5.49  -3.39  -269.650440    2             
iter:   4  03:32:31  -4.69  -3.58  -269.649757    3             
iter:   5  03:33:37  -5.58  -3.79  -269.648978    3             
iter:   6  03:34:43  -5.66  -4.02  -269.649026    2             
iter:   7  03:35:49  -6.03  -4.18  -269.648979    2             
iter:   8  03:36:55  -6.72  -4.25  -269.648876    2             
iter:   9  03:38:01  -6.68  -4.44  -269.648816    2             
iter:  10  03:39:07  -6.83  -4.50  -269.648808    2             
iter:  11  03:40:13  -7.19  -4.66  -269.648808    2             
iter:  12  03:41:19  -8.35  -4.81  -269.648808    2             

Converged after 12 iterations.

Dipole moment: (46.178247, -4.042528, 0.162172) |e|*Ang

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

Kinetic:       -614.813078
Potential:     +460.599177
External:        +0.000000
XC:            -126.143245
Entropy (-ST):   -0.523640
Local:          +10.970159
--------------------------
Free energy:   -269.910628
Extrapolated:  -269.648808

Fermi level: -2.19135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46671    0.23503
  0   296     -2.42405    0.22777
  0   297     -2.27488    0.17437
  0   298     -1.93497    0.01788

  1   295     -2.51498    0.24054
  1   296     -2.48785    0.23774
  1   297     -2.38010    0.21712
  1   298     -2.28519    0.17969



Forces in eV/Ang:
  0 Cu    0.00384   -0.01040    0.03108
  1 Cu    0.00122   -0.00112    0.05384
  2 Cu    0.00507   -0.00099    0.04570
  3 Cu   -0.00294    0.00261    0.04442
  4 Cu    0.01238   -0.00878   -0.00700
  5 Cu   -0.02407    0.02205    0.04909
  6 Cu   -0.01912   -0.02446   -0.00379
  7 Cu    0.01025   -0.00925   -0.00137
  8 Cu    0.02615   -0.01142   -0.04335
  9 Cu    0.00644    0.00302   -0.00638
 10 Cu    0.00224   -0.00016   -0.00771
 11 Cu    0.00030   -0.00140   -0.00683
 12 Cu    0.02285   -0.03542    0.00437
 13 Cu    0.01745   -0.00368   -0.00328
 14 Cu    0.00389    0.00192   -0.00793
 15 Cu    0.03778   -0.00225   -0.00411
 16 Cu   -0.00492    0.00306    0.05411
 17 Cu    0.00472   -0.00093    0.04059
 18 Cu    0.00215    0.01224    0.02762
 19 Cu   -0.01492    0.00155    0.04554
 20 Cu   -0.01435   -0.04308    0.00504
 21 Cu    0.00439   -0.02181    0.00371
 22 Cu   -0.01900   -0.01072   -0.03354
 23 Cu    0.00200    0.00167   -0.00665
 24 Cu    0.00017   -0.00191   -0.00789
 25 Cu    0.00142   -0.00118   -0.00508
 26 Cu    0.00090   -0.00229   -0.00665
 27 Cu    0.00852   -0.00173   -0.00867
 28 Cu   -0.00626   -0.02458   -0.00929
 29 Cu    0.00303   -0.00169   -0.00859
 30 Cu   -0.00668   -0.00067    0.05292
 31 Cu    0.00252   -0.00017    0.04498
 32 Cu    0.00048    0.00550   -0.02293
 33 Cu   -0.00950   -0.02796   -0.04847
 34 Cu   -0.01910   -0.01339   -0.03295
 35 Cu    0.00380    0.01746   -0.02541
 36 Cu    0.01693    0.00447   -0.01164
 37 Cu    0.04654   -0.04571   -0.23692
 38 Cu    0.00523    0.00369    0.04588
 39 Cu    0.01188    0.00172    0.05234
 40 Cu   -0.01092   -0.00737   -0.04436
 41 Cu    0.00757   -0.01112   -0.04080
 42 Cu    0.00088   -0.00621   -0.02800
 43 Cu    0.00226    0.00179   -0.00637
 44 Cu    0.00151    0.00173   -0.01038
 45 Cu    0.00319   -0.00755   -0.01199
 46 Cu    0.00568    0.00142   -0.01621
 47 Cu    0.02201   -0.03603   -0.00850
 48 H     0.13768   -0.09274    0.09827
 49 H    -0.18271    0.17933   -0.44842
 50 H     0.03706    0.02887    0.14554
 51 H    -0.00086    0.02880    0.01056
 52 H    -0.00744    0.03304    0.00738
 53 H     0.01109   -0.00501    0.02899
 54 H    -0.01297    0.00206    0.03193
 55 H    -0.01753   -0.03841    0.13325
 56 H    -0.07826    0.05042    0.13068
 57 H     0.01742    0.00822   -0.00182
 58 H     0.01291    0.00738    0.02253
 59 H    -0.01942    0.00498    0.02783
 60 H    -0.01860    0.00439   -0.00222
 61 H    -0.02015   -0.02521   -0.01001
 62 H    -0.00855    0.03233    0.00266
 63 H    -0.01330    0.02496    0.00354
 64 H    -0.01639   -0.00141    0.00439
 65 H    -0.02117    0.00451    0.00898
 66 O     0.13690    0.19546    0.11391
 67 O    -0.00998    0.01259    0.01072
 68 O     0.04873   -0.03882   -0.02022
 69 O     0.03675    0.00693    0.13249
 70 O     0.01297   -0.01293    0.00633
 71 O     0.00406    0.00468    0.01605
 72 O    -0.01619    0.01228   -0.03609
 73 O    -0.01908   -0.00353    0.00701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.138518    1.476989   14.219555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438350    3.682698   14.185621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737998    1.470610   14.203743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022701    3.681819   14.212868    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301018    4.390342   16.379661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010106    2.182367   16.351199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718781    4.416888   16.269566    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444194    2.185785   16.295527    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728664    5.919623   14.193355    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017117    8.137618   14.195893    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296615    5.892179   14.214143    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576813    8.144409   14.186405    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579314    6.638513   16.275467    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288967    8.849133   16.309063    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011823    6.629802   16.311706    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302730    1.463646   14.218141    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577048    3.682447   14.200982    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159862    4.418298   16.266492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.570250    2.193127   16.388406    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.156906    5.913707   14.188115    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440633    8.141323   14.182622    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718454    8.862237   16.269975    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434993    6.641273   16.298201    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146698    8.864125   16.265017    ( 0.0000,  0.0000,  0.0000)
  48 H      0.277523    1.762305   19.654169    ( 0.0000,  0.0000,  0.0000)
  49 H      7.136120    2.677804   17.834950    ( 0.0000,  0.0000,  0.0000)
  50 H      6.552889    2.470445   20.002378    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020330    4.598316   19.657906    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173125    4.525122   18.559499    ( 0.0000,  0.0000,  0.0000)
  53 H      0.725746    3.947115   19.679509    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362671    4.830351   18.537348    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721314    1.500169   20.171807    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667774    3.078516   20.194601    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359280    6.135612   19.666234    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365877    7.036228   18.555896    ( 0.0000,  0.0000,  0.0000)
  59 H      6.123352    6.813987   20.103249    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023430    8.983622   19.648334    ( 0.0000,  0.0000,  0.0000)
  61 H      4.185084    8.915119   18.554717    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820058    8.426647   19.699427    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357803    9.327223   18.538485    ( 0.0000,  0.0000,  0.0000)
  64 H      4.677648    5.897157   20.069801    ( 0.0000,  0.0000,  0.0000)
  65 H      4.625061    7.611358   20.075630    ( 0.0000,  0.0000,  0.0000)
  66 O      7.491714    2.628509   19.588810    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034057    4.578705   19.556615    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347076    0.370529   19.545659    ( 0.0000,  0.0000,  0.0000)
  69 O      5.135402    2.297776   20.610684    ( 0.0000,  0.0000,  0.0000)
  70 O      7.502700    6.989123   19.558016    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036559    8.887886   19.551798    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311735    4.788616   19.543553    ( 0.0000,  0.0000,  0.0000)
  73 O      5.127097    6.762207   20.457214    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:43:08  -3.84   +inf  -269.665007    3             
iter:   2  03:44:14  -4.71  -3.21  -269.659756    3             
iter:   3  03:45:20  -5.17  -3.32  -269.656717    3             
iter:   4  03:46:26  -5.18  -3.48  -269.655200    3             
iter:   5  03:47:32  -5.20  -3.71  -269.655282    3             
iter:   6  03:48:38  -5.63  -3.79  -269.654914    3             
iter:   7  03:49:44  -5.72  -4.04  -269.654768    3             
iter:   8  03:50:50  -6.48  -4.12  -269.654638    2             
iter:   9  03:51:56  -5.90  -4.18  -269.654678    2             
iter:  10  03:53:02  -7.03  -4.40  -269.654601    2             
iter:  11  03:54:08  -7.11  -4.54  -269.654620    2             
iter:  12  03:55:14  -7.69  -4.77  -269.654619    2             

Converged after 12 iterations.

Dipole moment: (46.089610, -3.502934, 0.161129) |e|*Ang

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

Kinetic:       -614.700712
Potential:     +460.525560
External:        +0.000000
XC:            -126.184338
Entropy (-ST):   -0.523505
Local:          +10.966624
--------------------------
Free energy:   -269.916372
Extrapolated:  -269.654619

Fermi level: -2.19263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46782    0.23501
  0   296     -2.42527    0.22776
  0   297     -2.27604    0.17431
  0   298     -1.93544    0.01774

  1   295     -2.51645    0.24056
  1   296     -2.48918    0.23775
  1   297     -2.38071    0.21693
  1   298     -2.28684    0.17988



Forces in eV/Ang:
  0 Cu    0.00387   -0.01033    0.02883
  1 Cu    0.00137   -0.00108    0.05184
  2 Cu    0.00535   -0.00067    0.04401
  3 Cu   -0.00277    0.00249    0.04303
  4 Cu    0.01375   -0.00812   -0.00745
  5 Cu   -0.02377    0.02227    0.04457
  6 Cu   -0.01928   -0.02427   -0.00290
  7 Cu    0.01110   -0.00923   -0.00182
  8 Cu    0.03065   -0.01614   -0.05011
  9 Cu    0.00490    0.00239   -0.00271
 10 Cu    0.00136   -0.00157   -0.00675
 11 Cu   -0.00132    0.00043   -0.01134
 12 Cu    0.02652   -0.03846   -0.00615
 13 Cu    0.02258   -0.00348   -0.01222
 14 Cu    0.00192    0.00428   -0.00723
 15 Cu    0.03500   -0.00540   -0.00876
 16 Cu   -0.00522    0.00300    0.05249
 17 Cu    0.00418   -0.00097    0.03862
 18 Cu    0.00218    0.01244    0.02585
 19 Cu   -0.01496    0.00140    0.04450
 20 Cu   -0.01476   -0.04376    0.00321
 21 Cu    0.00461   -0.02285    0.00412
 22 Cu   -0.01912   -0.01149   -0.03451
 23 Cu    0.00287    0.00207   -0.00566
 24 Cu   -0.00189   -0.00296   -0.00764
 25 Cu   -0.00001    0.00251   -0.00565
 26 Cu    0.00164   -0.00002   -0.00266
 27 Cu    0.00761   -0.00383   -0.00814
 28 Cu   -0.00307   -0.02657   -0.01278
 29 Cu    0.00263   -0.00263   -0.00914
 30 Cu   -0.00705   -0.00070    0.05115
 31 Cu    0.00223   -0.00015    0.04291
 32 Cu   -0.00052    0.00584   -0.02332
 33 Cu   -0.00994   -0.02701   -0.04952
 34 Cu   -0.01877   -0.01709   -0.04350
 35 Cu    0.00676    0.01720   -0.03333
 36 Cu    0.01557    0.00163   -0.01409
 37 Cu    0.02509   -0.01994   -0.19347
 38 Cu    0.00548    0.00363    0.04421
 39 Cu    0.01246    0.00140    0.05074
 40 Cu   -0.01057   -0.00764   -0.04654
 41 Cu    0.00771   -0.01104   -0.04289
 42 Cu    0.00101   -0.00616   -0.03110
 43 Cu    0.00322    0.00250   -0.00550
 44 Cu    0.00341   -0.00224   -0.00994
 45 Cu    0.00297   -0.00686   -0.01085
 46 Cu    0.00639   -0.00208   -0.01435
 47 Cu    0.02403   -0.03728   -0.01150
 48 H     0.10002   -0.01998    0.11102
 49 H    -0.17926    0.18013   -0.45027
 50 H     0.04307    0.00303    0.14806
 51 H    -0.02099    0.03024    0.01083
 52 H    -0.00705    0.02960    0.01102
 53 H    -0.01047   -0.05782    0.03806
 54 H    -0.01100    0.00672   -0.00058
 55 H    -0.01083   -0.03868    0.12872
 56 H    -0.08069    0.05797    0.12613
 57 H     0.02210   -0.00235    0.00121
 58 H     0.01094    0.00900    0.02210
 59 H    -0.01453    0.00229    0.02380
 60 H    -0.00886    0.00891   -0.00331
 61 H    -0.01989   -0.02045   -0.00452
 62 H    -0.02640    0.01300    0.00211
 63 H    -0.01455    0.02388   -0.00476
 64 H    -0.01349   -0.00185    0.00587
 65 H    -0.01917    0.00568    0.01224
 66 O     0.12432    0.11548    0.11889
 67 O     0.00698    0.00716    0.01406
 68 O     0.06610   -0.02909   -0.01362
 69 O     0.02134    0.01715    0.08736
 70 O     0.00419    0.00576    0.00652
 71 O    -0.00460    0.00626    0.01652
 72 O     0.03612    0.07993   -0.00715
 73 O    -0.01840    0.00081    0.00482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.139828    1.476781   14.217568    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.438774    3.682818   14.185052    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737916    1.470691   14.203086    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023323    3.681338   14.213449    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302503    4.389155   16.379574    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010453    2.181477   16.350624    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719815    4.416631   16.268841    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.446216    2.185755   16.295765    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.728798    5.919662   14.192596    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017576    8.137370   14.195362    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296910    5.891618   14.213766    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576839    8.144256   14.185780    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580145    6.638371   16.274571    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288822    8.848212   16.308846    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012366    6.629381   16.310803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302172    1.463316   14.218034    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577130    3.682935   14.200991    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160793    4.417784   16.266610    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.575188    2.188676   16.375040    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157086    5.913384   14.187679    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440445    8.141991   14.181867    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718639    8.861293   16.268669    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435483    6.641145   16.296497    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147813    8.862357   16.264593    ( 0.0000,  0.0000,  0.0000)
  48 H      0.278970    1.760815   19.648154    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155881    2.674132   17.827998    ( 0.0000,  0.0000,  0.0000)
  50 H      6.554699    2.478499   20.000987    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020511    4.600524   19.658702    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172154    4.527459   18.559382    ( 0.0000,  0.0000,  0.0000)
  53 H      0.723190    3.951646   19.680091    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360916    4.831940   18.537535    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720854    1.497911   20.182050    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663480    3.077907   20.205385    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361023    6.138700   19.666033    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367551    7.039284   18.556878    ( 0.0000,  0.0000,  0.0000)
  59 H      6.120932    6.815247   20.105293    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022033    8.984297   19.648379    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182454    8.911186   18.553891    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819229    8.434072   19.700233    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357798    9.332064   18.537058    ( 0.0000,  0.0000,  0.0000)
  64 H      4.676238    5.896569   20.069336    ( 0.0000,  0.0000,  0.0000)
  65 H      4.622262    7.610951   20.075592    ( 0.0000,  0.0000,  0.0000)
  66 O      7.496714    2.635256   19.586396    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033988    4.579858   19.556970    ( 0.0000,  0.0000,  0.0000)
  68 O      1.345986    0.377421   19.544238    ( 0.0000,  0.0000,  0.0000)
  69 O      5.137647    2.297323   20.617257    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503720    6.991748   19.558613    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035023    8.887022   19.552004    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310072    4.793478   19.542785    ( 0.0000,  0.0000,  0.0000)
  73 O      5.124899    6.762059   20.457714    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  03:57:03  -3.65   +inf  -269.692605    4             
iter:   2  03:58:09  -4.11  -2.96  -269.676979    3             
iter:   3  03:59:15  -4.68  -3.09  -269.664854    3             
iter:   4  04:00:21  -5.02  -3.35  -269.661367    3             
iter:   5  04:01:27  -5.07  -3.63  -269.661207    3             
iter:   6  04:02:33  -5.53  -3.64  -269.660609    3             
iter:   7  04:03:39  -5.51  -3.97  -269.660291    3             
iter:   8  04:04:45  -6.59  -3.96  -269.660182    2             
iter:   9  04:05:51  -5.80  -4.05  -269.660276    2             
iter:  10  04:06:57  -6.63  -4.32  -269.660151    2             
iter:  11  04:08:03  -7.07  -4.46  -269.660191    2             
iter:  12  04:09:09  -7.69  -4.66  -269.660183    2             

Converged after 12 iterations.

Dipole moment: (46.002833, -2.954939, 0.162734) |e|*Ang

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

Kinetic:       -614.930848
Potential:     +460.686632
External:        +0.000000
XC:            -126.111958
Entropy (-ST):   -0.523309
Local:          +10.957645
--------------------------
Free energy:   -269.921838
Extrapolated:  -269.660183

Fermi level: -2.19159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46658    0.23498
  0   296     -2.42419    0.22775
  0   297     -2.27504    0.17432
  0   298     -1.93358    0.01761

  1   295     -2.51585    0.24060
  1   296     -2.48804    0.23774
  1   297     -2.37902    0.21674
  1   298     -2.28628    0.18012



Forces in eV/Ang:
  0 Cu    0.00374   -0.01024    0.02782
  1 Cu    0.00181   -0.00109    0.05130
  2 Cu    0.00551   -0.00026    0.04340
  3 Cu   -0.00300    0.00225    0.04277
  4 Cu    0.01512   -0.00761   -0.00850
  5 Cu   -0.02267    0.02195    0.03752
  6 Cu   -0.01965   -0.02403   -0.00381
  7 Cu    0.01161   -0.00921   -0.00369
  8 Cu    0.03271   -0.01966   -0.05422
  9 Cu    0.00433    0.00250   -0.00010
 10 Cu    0.00253   -0.00283   -0.00611
 11 Cu   -0.00269    0.00251   -0.01467
 12 Cu    0.02590   -0.03947   -0.01106
 13 Cu    0.02627   -0.00337   -0.01497
 14 Cu    0.00427    0.00533   -0.00420
 15 Cu    0.03527   -0.00913   -0.01259
 16 Cu   -0.00520    0.00279    0.05199
 17 Cu    0.00377   -0.00100    0.03775
 18 Cu    0.00216    0.01266    0.02509
 19 Cu   -0.01484    0.00120    0.04408
 20 Cu   -0.01471   -0.04395    0.00087
 21 Cu    0.00499   -0.02416    0.00392
 22 Cu   -0.01911   -0.01192   -0.03661
 23 Cu    0.00383    0.00177   -0.00449
 24 Cu   -0.00433   -0.00410   -0.00753
 25 Cu   -0.00112    0.00539   -0.00499
 26 Cu    0.00206    0.00062   -0.00011
 27 Cu    0.00478   -0.00722   -0.00668
 28 Cu   -0.00144   -0.02664   -0.01287
 29 Cu    0.00313   -0.00549   -0.00729
 30 Cu   -0.00709   -0.00055    0.05052
 31 Cu    0.00202   -0.00015    0.04222
 32 Cu   -0.00193    0.00559   -0.02647
 33 Cu   -0.01005   -0.02542   -0.05282
 34 Cu   -0.01754   -0.01929   -0.05307
 35 Cu    0.00893    0.01645   -0.04237
 36 Cu    0.01436    0.00065   -0.01594
 37 Cu    0.00209    0.00294   -0.13716
 38 Cu    0.00546    0.00348    0.04365
 39 Cu    0.01274    0.00115    0.05007
 40 Cu   -0.01059   -0.00786   -0.04893
 41 Cu    0.00781   -0.01085   -0.04517
 42 Cu    0.00092   -0.00640   -0.03418
 43 Cu    0.00375    0.00349   -0.00481
 44 Cu    0.00646   -0.00764   -0.01051
 45 Cu    0.00557   -0.00541   -0.00593
 46 Cu    0.00838   -0.00585   -0.01134
 47 Cu    0.02490   -0.03663   -0.01342
 48 H     0.02055    0.15052    0.11515
 49 H    -0.17567    0.18054   -0.45088
 50 H     0.13040    0.00435    0.10631
 51 H    -0.02864    0.03272    0.00903
 52 H    -0.00489    0.02310    0.01989
 53 H     0.00447   -0.05570    0.03796
 54 H    -0.00612    0.01481   -0.03584
 55 H     0.01271   -0.00148    0.12969
 56 H    -0.04881    0.01479    0.13300
 57 H     0.02541   -0.00956    0.00417
 58 H     0.00620    0.01082    0.01497
 59 H    -0.01042   -0.00070    0.01829
 60 H    -0.00128    0.01211   -0.00151
 61 H    -0.01850   -0.01324    0.02073
 62 H    -0.03486   -0.00054   -0.00190
 63 H    -0.01471    0.02002   -0.01280
 64 H    -0.00979   -0.00394    0.00721
 65 H    -0.01596    0.00649    0.01572
 66 O     0.06846   -0.07318    0.17332
 67 O     0.00533   -0.00343    0.01196
 68 O     0.07044   -0.03247   -0.00542
 69 O    -0.02127    0.03793    0.00869
 70 O    -0.00692    0.01861    0.01562
 71 O    -0.00470    0.01181   -0.00561
 72 O     0.04323    0.06855    0.03175
 73 O    -0.01657    0.00679    0.00279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.141976    1.476075   14.214210    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439312    3.683019   14.184578    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737723    1.470694   14.202305    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023789    3.680950   14.213547    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304199    4.387686   16.378369    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011208    2.180671   16.349452    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720895    4.416544   16.268262    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448618    2.185569   16.296021    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729022    5.919762   14.191792    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017952    8.137088   14.194733    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297165    5.891404   14.213079    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.576932    8.144142   14.185251    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581080    6.638154   16.273696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288674    8.847017   16.308688    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012901    6.629093   16.309846    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301272    1.462592   14.216871    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.577418    3.683737   14.200227    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161795    4.417188   16.266752    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579408    2.185050   16.360987    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157374    5.913109   14.187175    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440353    8.142509   14.181008    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718912    8.860327   16.267449    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436128    6.640862   16.294670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149379    8.859996   16.264216    ( 0.0000,  0.0000,  0.0000)
  48 H      0.280590    1.762444   19.643445    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176690    2.671104   17.819629    ( 0.0000,  0.0000,  0.0000)
  50 H      6.556753    2.485723   19.999299    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020126    4.603507   19.659663    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171137    4.530309   18.559634    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721342    3.955716   19.681298    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359241    4.834343   18.536472    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721052    1.495242   20.194034    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658046    3.078097   20.218069    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363266    6.141965   19.665941    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369341    7.042784   18.558055    ( 0.0000,  0.0000,  0.0000)
  59 H      6.118377    6.816566   20.107493    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020620    8.985574   19.648355    ( 0.0000,  0.0000,  0.0000)
  61 H      4.179296    8.906979   18.553509    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817162    8.442085   19.701009    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357576    9.337564   18.535062    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674635    5.895943   20.068945    ( 0.0000,  0.0000,  0.0000)
  65 H      4.619049    7.610631   20.075906    ( 0.0000,  0.0000,  0.0000)
  66 O      7.501820    2.638766   19.584204    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034200    4.580424   19.557707    ( 0.0000,  0.0000,  0.0000)
  68 O      1.346160    0.384247   19.542682    ( 0.0000,  0.0000,  0.0000)
  69 O      5.141344    2.298014   20.620152    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504336    6.995122   19.559619    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033324    8.886832   19.552166    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309800    4.800625   19.542804    ( 0.0000,  0.0000,  0.0000)
  73 O      5.122305    6.762091   20.458223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:11:42  -3.60   +inf  -269.698515    4             
iter:   2  04:12:48  -4.09  -2.95  -269.681691    3             
iter:   3  04:13:54  -4.68  -3.09  -269.669392    3             
iter:   4  04:15:00  -5.08  -3.34  -269.666293    3             
iter:   5  04:16:06  -4.98  -3.63  -269.666624    3             
iter:   6  04:17:12  -5.61  -3.61  -269.666029    3             
iter:   7  04:18:19  -5.41  -3.88  -269.665415    3             
iter:   8  04:19:25  -6.62  -4.00  -269.665363    2             
iter:   9  04:20:31  -5.85  -4.06  -269.665486    2             
iter:  10  04:21:37  -6.71  -4.30  -269.665352    2             
iter:  11  04:22:43  -7.12  -4.49  -269.665381    2             
iter:  12  04:23:49  -7.69  -4.67  -269.665372    2             

Converged after 12 iterations.

Dipole moment: (45.930173, -2.432652, 0.166407) |e|*Ang

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

Kinetic:       -615.113200
Potential:     +460.821079
External:        +0.000000
XC:            -126.070310
Entropy (-ST):   -0.523087
Local:          +10.958603
--------------------------
Free energy:   -269.926915
Extrapolated:  -269.665372

Fermi level: -2.18870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46340    0.23494
  0   296     -2.42125    0.22774
  0   297     -2.27228    0.17440
  0   298     -1.92989    0.01748

  1   295     -2.51354    0.24065
  1   296     -2.48490    0.23771
  1   297     -2.37536    0.21652
  1   298     -2.28377    0.18032



Forces in eV/Ang:
  0 Cu    0.00364   -0.01027    0.02762
  1 Cu    0.00220   -0.00119    0.05154
  2 Cu    0.00574    0.00012    0.04361
  3 Cu   -0.00321    0.00192    0.04330
  4 Cu    0.01613   -0.00729   -0.00992
  5 Cu   -0.02043    0.02065    0.02844
  6 Cu   -0.02024   -0.02370   -0.00613
  7 Cu    0.01121   -0.00981   -0.00693
  8 Cu    0.02917   -0.02014   -0.04854
  9 Cu    0.00295    0.00148    0.00322
 10 Cu    0.00476   -0.00381   -0.00413
 11 Cu   -0.00269    0.00398   -0.01565
 12 Cu    0.02401   -0.03748   -0.01506
 13 Cu    0.02695   -0.00538   -0.02009
 14 Cu    0.00699    0.00460   -0.00323
 15 Cu    0.03137   -0.01362   -0.01826
 16 Cu   -0.00525    0.00265    0.05217
 17 Cu    0.00338   -0.00094    0.03778
 18 Cu    0.00214    0.01302    0.02506
 19 Cu   -0.01488    0.00116    0.04442
 20 Cu   -0.01454   -0.04377   -0.00158
 21 Cu    0.00526   -0.02507    0.00300
 22 Cu   -0.01900   -0.01150   -0.03974
 23 Cu    0.00480    0.00099   -0.00293
 24 Cu   -0.00641   -0.00485   -0.00631
 25 Cu   -0.00160    0.00688   -0.00258
 26 Cu    0.00248    0.00182    0.00321
 27 Cu    0.00118   -0.01028   -0.00555
 28 Cu    0.00192   -0.02378   -0.01525
 29 Cu    0.00423   -0.00868   -0.00578
 30 Cu   -0.00727   -0.00042    0.05064
 31 Cu    0.00184   -0.00022    0.04215
 32 Cu   -0.00342    0.00442   -0.03142
 33 Cu   -0.00946   -0.02339   -0.05748
 34 Cu   -0.01232   -0.01892   -0.05700
 35 Cu    0.01081    0.01222   -0.04858
 36 Cu    0.01363   -0.00229   -0.01590
 37 Cu   -0.01176    0.01687   -0.08692
 38 Cu    0.00551    0.00336    0.04382
 39 Cu    0.01317    0.00102    0.05017
 40 Cu   -0.01069   -0.00803   -0.05122
 41 Cu    0.00795   -0.01069   -0.04776
 42 Cu    0.00096   -0.00660   -0.03705
 43 Cu    0.00361    0.00428   -0.00339
 44 Cu    0.00975   -0.01301   -0.00998
 45 Cu    0.00867   -0.00313   -0.00304
 46 Cu    0.01071   -0.00931   -0.00798
 47 Cu    0.02270   -0.02862   -0.01649
 48 H     0.03036    0.14773    0.13042
 49 H    -0.17329    0.18267   -0.45154
 50 H     0.19664   -0.00260    0.06951
 51 H    -0.01230    0.03607    0.00386
 52 H    -0.00134    0.01459    0.02665
 53 H     0.05662    0.00489    0.02853
 54 H    -0.00155    0.02460   -0.00760
 55 H     0.01967    0.02650    0.10705
 56 H    -0.03822   -0.00388    0.10729
 57 H     0.01683    0.00400    0.00637
 58 H     0.00019    0.01392    0.01191
 59 H    -0.00875   -0.00162    0.01178
 60 H    -0.00606    0.01355    0.00074
 61 H    -0.01243   -0.00422    0.02886
 62 H    -0.02216    0.00730   -0.01212
 63 H    -0.01402    0.01309   -0.00138
 64 H    -0.00666   -0.00527    0.00835
 65 H    -0.01350    0.00983    0.01582
 66 O    -0.04295   -0.02639    0.20053
 67 O    -0.02861   -0.00504    0.01554
 68 O     0.05921   -0.07049   -0.01093
 69 O    -0.02478    0.03464    0.01203
 70 O    -0.00353    0.00519    0.01915
 71 O     0.00418    0.01027   -0.00434
 72 O    -0.00875   -0.02380    0.00422
 73 O    -0.01056    0.00636    0.00156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.144963    1.474796   14.209473    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.439939    3.683293   14.184327    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737454    1.470589   14.201458    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024055    3.680726   14.213030    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306011    4.386058   16.375647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.012395    2.179945   16.347423    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.722078    4.416666   16.267890    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451266    2.185093   16.296163    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729381    5.919926   14.190984    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018168    8.136770   14.194033    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297356    5.891672   14.212078    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577117    8.144126   14.184949    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582021    6.637791   16.272875    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288620    8.845630   16.308556    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013441    6.628923   16.308870    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300140    1.461438   14.214404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578000    3.684770   14.198410    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162836    4.416440   16.266927    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582381    2.182812   16.347676    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157782    5.912919   14.186635    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440464    8.142700   14.180059    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719371    8.859446   16.266429    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437015    6.640324   16.292806    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151359    8.857261   16.263836    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282944    1.767444   19.641118    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198654    2.668883   17.809332    ( 0.0000,  0.0000,  0.0000)
  50 H      6.561538    2.491619   19.995715    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019579    4.607548   19.660655    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170180    4.533553   18.560544    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721982    3.961097   19.682918    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357832    4.838026   18.534798    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722351    1.493099   20.207256    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651674    3.078568   20.232107    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365844    6.145878   19.666057    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371075    7.046899   18.559368    ( 0.0000,  0.0000,  0.0000)
  59 H      6.115691    6.817930   20.109675    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019032    8.987593   19.648319    ( 0.0000,  0.0000,  0.0000)
  61 H      4.175686    8.902734   18.553918    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813940    8.450928   19.701417    ( 0.0000,  0.0000,  0.0000)
  63 H      1.357088    9.343597   18.532762    ( 0.0000,  0.0000,  0.0000)
  64 H      4.672885    5.895234   20.068681    ( 0.0000,  0.0000,  0.0000)
  65 H      4.615405    7.610535   20.076651    ( 0.0000,  0.0000,  0.0000)
  66 O      7.503696    2.639506   19.583004    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033656    4.580318   19.558993    ( 0.0000,  0.0000,  0.0000)
  68 O      1.347604    0.389590   19.540821    ( 0.0000,  0.0000,  0.0000)
  69 O      5.146474    2.299984   20.619053    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504575    6.998960   19.561222    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031698    8.887394   19.552300    ( 0.0000,  0.0000,  0.0000)
  72 O      1.309498    4.807510   19.542889    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119429    6.762333   20.458705    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:25:36  -3.62   +inf  -269.687435    3             
iter:   2  04:26:42  -4.41  -3.09  -269.677990    3             
iter:   3  04:27:48  -5.02  -3.22  -269.673013    3             
iter:   4  04:28:54  -5.27  -3.40  -269.671409    3             
iter:   5  04:30:00  -5.11  -3.64  -269.671551    2             
iter:   6  04:31:06  -5.78  -3.71  -269.671081    2             
iter:   7  04:32:12  -5.36  -3.93  -269.670813    3             
iter:   8  04:33:18  -6.71  -3.98  -269.670729    2             
iter:   9  04:34:24  -5.81  -4.05  -269.670773    3             
iter:  10  04:35:30  -6.79  -4.41  -269.670677    2             
iter:  11  04:36:36  -7.18  -4.49  -269.670713    2             
iter:  12  04:37:43  -7.37  -4.69  -269.670706    2             
iter:  13  04:38:49  -7.69  -4.78  -269.670718    2             

Converged after 13 iterations.

Dipole moment: (45.900821, -2.004501, 0.168687) |e|*Ang

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

Kinetic:       -614.526563
Potential:     +460.370178
External:        +0.000000
XC:            -126.212437
Entropy (-ST):   -0.522809
Local:          +10.959508
--------------------------
Free energy:   -269.932122
Extrapolated:  -269.670718

Fermi level: -2.18648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46075    0.23487
  0   296     -2.41895    0.22772
  0   297     -2.27023    0.17449
  0   298     -1.92704    0.01737

  1   295     -2.51221    0.24073
  1   296     -2.48232    0.23766
  1   297     -2.37227    0.21626
  1   298     -2.28192    0.18050



Forces in eV/Ang:
  0 Cu    0.00376   -0.01055    0.02801
  1 Cu    0.00259   -0.00107    0.05216
  2 Cu    0.00584    0.00019    0.04452
  3 Cu   -0.00336    0.00195    0.04446
  4 Cu    0.01646   -0.00693   -0.01104
  5 Cu   -0.01713    0.01843    0.01823
  6 Cu   -0.02111   -0.02274   -0.00983
  7 Cu    0.00981   -0.01113   -0.01105
  8 Cu    0.01930   -0.01693   -0.03515
  9 Cu    0.00172    0.00038    0.00548
 10 Cu    0.00838   -0.00440   -0.00256
 11 Cu   -0.00079    0.00511   -0.01370
 12 Cu    0.02106   -0.02963   -0.01557
 13 Cu    0.02199   -0.00694   -0.02565
 14 Cu    0.01037    0.00248    0.00330
 15 Cu    0.02473   -0.01463   -0.01827
 16 Cu   -0.00537    0.00275    0.05323
 17 Cu    0.00301   -0.00114    0.03867
 18 Cu    0.00224    0.01351    0.02588
 19 Cu   -0.01490    0.00095    0.04574
 20 Cu   -0.01436   -0.04366   -0.00341
 21 Cu    0.00552   -0.02525    0.00198
 22 Cu   -0.01886   -0.01008   -0.04327
 23 Cu    0.00564   -0.00094   -0.00146
 24 Cu   -0.00755   -0.00577   -0.00461
 25 Cu   -0.00127    0.00613    0.00054
 26 Cu    0.00289    0.00222    0.00535
 27 Cu   -0.00128   -0.01493    0.00103
 28 Cu    0.00599   -0.02022   -0.01577
 29 Cu    0.00592   -0.01403    0.00185
 30 Cu   -0.00752   -0.00046    0.05149
 31 Cu    0.00158   -0.00006    0.04274
 32 Cu   -0.00465    0.00212   -0.03780
 33 Cu   -0.00779   -0.02065   -0.06300
 34 Cu   -0.00331   -0.01460   -0.05376
 35 Cu    0.01103    0.00547   -0.05035
 36 Cu    0.01200   -0.00502   -0.01199
 37 Cu   -0.00967    0.01943   -0.05240
 38 Cu    0.00549    0.00355    0.04490
 39 Cu    0.01354    0.00066    0.05098
 40 Cu   -0.01089   -0.00839   -0.05265
 41 Cu    0.00828   -0.01131   -0.05006
 42 Cu    0.00120   -0.00676   -0.03890
 43 Cu    0.00275    0.00458   -0.00154
 44 Cu    0.01286   -0.01835   -0.00904
 45 Cu    0.01260   -0.00184    0.00376
 46 Cu    0.01168   -0.01448    0.00193
 47 Cu    0.01735   -0.01756   -0.01728
 48 H     0.07695    0.03493    0.15146
 49 H    -0.17613    0.18824   -0.43967
 50 H     0.11189   -0.04245    0.09849
 51 H    -0.00971    0.03647   -0.00032
 52 H     0.00119    0.00368    0.03336
 53 H     0.06744    0.02171    0.02236
 54 H    -0.00018    0.02862    0.04496
 55 H     0.00079    0.03040    0.05884
 56 H    -0.05053    0.00561    0.05215
 57 H    -0.00071    0.02536    0.01039
 58 H    -0.00547    0.01631    0.02202
 59 H    -0.00930   -0.00046    0.00584
 60 H    -0.00700    0.01104    0.00327
 61 H     0.00086    0.00695    0.01027
 62 H    -0.01445   -0.00606   -0.01959
 63 H    -0.01421    0.00328    0.01748
 64 H    -0.00380   -0.00301    0.01178
 65 H    -0.01062    0.01588    0.01235
 66 O     0.01875    0.16085    0.13889
 67 O    -0.03940    0.01409    0.01533
 68 O     0.04856   -0.06900   -0.01527
 69 O    -0.01559    0.01239    0.12535
 70 O     0.00879   -0.01234    0.00320
 71 O    -0.00005   -0.00390    0.02582
 72 O    -0.02040   -0.04930   -0.04405
 73 O    -0.00329   -0.00165    0.00183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148491    1.473030   14.203748    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.440611    3.683619   14.184406    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737206    1.470362   14.200617    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024144    3.680738   14.211882    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307780    4.384629   16.371162    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013811    2.179313   16.344268    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723439    4.416981   16.267976    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453869    2.184302   16.296230    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729915    5.920111   14.190224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018167    8.136412   14.193322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297488    5.892476   14.210817    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577416    8.144251   14.184979    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582874    6.637156   16.272340    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288791    8.844199   16.308474    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014020    6.628767   16.308141    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299071    1.459990   14.210678    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.578902    3.685819   14.195418    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163834    4.415477   16.267285    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584161    2.182104   16.336094    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158287    5.912841   14.186119    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440887    8.142364   14.179063    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720142    8.858754   16.265877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438179    6.639371   16.291250    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153561    8.854568   16.263469    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288047    1.771899   19.642616    ( 0.0000,  0.0000,  0.0000)
  49 H      7.221548    2.667794   17.797191    ( 0.0000,  0.0000,  0.0000)
  50 H      6.566758    2.494444   19.990727    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018935    4.612810   19.661527    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169374    4.536909   18.562412    ( 0.0000,  0.0000,  0.0000)
  53 H      0.725790    3.968494   19.684731    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356782    4.843283   18.534307    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724346    1.491846   20.220068    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643948    3.079589   20.245643    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368183    6.151301   19.666555    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372542    7.051791   18.561182    ( 0.0000,  0.0000,  0.0000)
  59 H      6.112804    6.819394   20.111630    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017217    8.990316   19.648356    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172018    8.898836   18.554549    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809635    8.460056   19.701112    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356268    9.349825   18.530817    ( 0.0000,  0.0000,  0.0000)
  64 H      4.671062    5.894512   20.068683    ( 0.0000,  0.0000,  0.0000)
  65 H      4.611365    7.610928   20.077762    ( 0.0000,  0.0000,  0.0000)
  66 O      7.504465    2.643366   19.580432    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031868    4.580239   19.560867    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350196    0.393085   19.538517    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153203    2.302607   20.618158    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504838    7.002697   19.562922    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030018    8.888278   19.553449    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308667    4.813090   19.541336    ( 0.0000,  0.0000,  0.0000)
  73 O      5.116497    6.762533   20.459169    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:40:34  -3.56   +inf  -269.706413    3             
iter:   2  04:41:40  -4.02  -2.93  -269.693642    3             
iter:   3  04:42:46  -4.76  -3.05  -269.677570    3             
iter:   4  04:43:52  -5.21  -3.40  -269.676083    3             
iter:   5  04:44:58  -5.06  -3.62  -269.676399    3             
iter:   6  04:46:04  -5.84  -3.65  -269.675909    2             
iter:   7  04:47:10  -5.29  -3.85  -269.675401    3             
iter:   8  04:48:16  -6.67  -4.02  -269.675369    2             
iter:   9  04:49:22  -5.81  -4.04  -269.675412    3             
iter:  10  04:50:28  -6.80  -4.46  -269.675327    2             
iter:  11  04:51:35  -6.95  -4.50  -269.675373    2             
iter:  12  04:52:41  -7.42  -4.64  -269.675348    2             

Converged after 12 iterations.

Dipole moment: (45.914876, -1.682916, 0.173767) |e|*Ang

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

Kinetic:       -613.925536
Potential:     +459.918448
External:        +0.000000
XC:            -126.373439
Entropy (-ST):   -0.522552
Local:          +10.966454
--------------------------
Free energy:   -269.936624
Extrapolated:  -269.675348

Fermi level: -2.18321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45718    0.23483
  0   296     -2.41576    0.22774
  0   297     -2.26741    0.17472
  0   298     -1.92292    0.01724

  1   295     -2.50998    0.24083
  1   296     -2.47861    0.23761
  1   297     -2.36776    0.21590
  1   298     -2.27888    0.18061



Forces in eV/Ang:
  0 Cu    0.00357   -0.00972    0.02590
  1 Cu    0.00318   -0.00194    0.05039
  2 Cu    0.00605    0.00164    0.04288
  3 Cu   -0.00386    0.00077    0.04321
  4 Cu    0.01643   -0.00811   -0.01458
  5 Cu   -0.01245    0.01558    0.00362
  6 Cu   -0.02230   -0.02315   -0.01899
  7 Cu    0.00742   -0.01229   -0.01940
  8 Cu    0.00508   -0.01007   -0.01175
  9 Cu   -0.00003   -0.00188    0.00623
 10 Cu    0.01130   -0.00543   -0.00296
 11 Cu    0.00187    0.00473   -0.01192
 12 Cu    0.01786   -0.02032   -0.01364
 13 Cu    0.01732   -0.00805   -0.03062
 14 Cu    0.01085   -0.00049    0.00035
 15 Cu    0.01375   -0.01471   -0.02750
 16 Cu   -0.00520    0.00164    0.05120
 17 Cu    0.00264   -0.00047    0.03649
 18 Cu    0.00223    0.01288    0.02367
 19 Cu   -0.01485    0.00160    0.04399
 20 Cu   -0.01369   -0.04127   -0.00703
 21 Cu    0.00585   -0.02596   -0.00187
 22 Cu   -0.01859   -0.00834   -0.05023
 23 Cu    0.00550   -0.00307    0.00008
 24 Cu   -0.00779   -0.00557   -0.00290
 25 Cu    0.00026    0.00402    0.00370
 26 Cu    0.00328    0.00227    0.00524
 27 Cu   -0.00146   -0.01867    0.00141
 28 Cu    0.01091   -0.01441   -0.02405
 29 Cu    0.00740   -0.01833    0.00132
 30 Cu   -0.00755    0.00077    0.04972
 31 Cu    0.00149   -0.00086    0.04073
 32 Cu   -0.00582   -0.00035   -0.04945
 33 Cu   -0.00536   -0.01909   -0.07293
 34 Cu    0.00773   -0.00816   -0.04372
 35 Cu    0.01094   -0.00258   -0.04686
 36 Cu    0.01016   -0.00624   -0.01652
 37 Cu    0.00322    0.00419   -0.05949
 38 Cu    0.00528    0.00236    0.04297
 39 Cu    0.01384    0.00136    0.04893
 40 Cu   -0.01152   -0.00718   -0.05597
 41 Cu    0.00872   -0.01037   -0.05529
 42 Cu    0.00138   -0.00780   -0.04200
 43 Cu    0.00134    0.00416    0.00121
 44 Cu    0.01555   -0.02064   -0.00652
 45 Cu    0.01352   -0.00308    0.00062
 46 Cu    0.01048   -0.01719    0.00546
 47 Cu    0.01103   -0.00466   -0.02607
 48 H     0.03310    0.10430    0.14409
 49 H    -0.18091    0.20017   -0.39910
 50 H     0.00296   -0.05112    0.13317
 51 H    -0.04311    0.03463   -0.00156
 52 H     0.00200   -0.00839    0.03380
 53 H     0.00405   -0.04963    0.02152
 54 H    -0.00216    0.02541    0.00630
 55 H    -0.00345    0.04514    0.03325
 56 H    -0.01527   -0.03448    0.03656
 57 H    -0.00357    0.01915    0.01557
 58 H    -0.01033    0.01686    0.01898
 59 H    -0.01348   -0.00101    0.00331
 60 H    -0.00551    0.00586    0.00952
 61 H     0.01150    0.01555    0.01882
 62 H    -0.01466   -0.03558   -0.02166
 63 H    -0.01362   -0.00265    0.00959
 64 H    -0.00116    0.00009    0.01627
 65 H    -0.00634    0.01641    0.01092
 66 O     0.20170    0.10624    0.10106
 67 O    -0.00580    0.02552    0.01681
 68 O     0.03938   -0.03870    0.00508
 69 O    -0.07862    0.02257    0.16105
 70 O    -0.00235   -0.00073    0.00009
 71 O     0.00100   -0.01234    0.02017
 72 O     0.05272    0.03491    0.00094
 73 O     0.00300   -0.00230   -0.00286

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152022    1.471005   14.197894    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441251    3.683916   14.184906    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737084    1.469967   14.199785    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024110    3.681025   14.210047    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309335    4.383831   16.364682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015269    2.178809   16.339611    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.724958    4.417443   16.268458    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455923    2.183174   16.295859    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730645    5.920253   14.189581    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017890    8.136053   14.192671    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297609    5.893850   14.209360    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.577863    8.144565   14.185399    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583607    6.636100   16.272138    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289401    8.842970   16.308116    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014674    6.628515   16.307659    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298511    1.458477   14.205914    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580164    3.686568   14.191187    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164681    4.414277   16.267653    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585285    2.182389   16.325509    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158842    5.912890   14.185739    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441771    8.141334   14.178128    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721277    8.858286   16.265731    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439587    6.637875   16.290196    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155730    8.852491   16.262772    ( 0.0000,  0.0000,  0.0000)
  48 H      0.294937    1.778310   19.648894    ( 0.0000,  0.0000,  0.0000)
  49 H      7.244693    2.668847   17.784054    ( 0.0000,  0.0000,  0.0000)
  50 H      6.568502    2.493063   19.985529    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016740    4.619480   19.662195    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168762    4.539955   18.565415    ( 0.0000,  0.0000,  0.0000)
  53 H      0.730619    3.975089   19.686700    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356062    4.850259   18.533610    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727112    1.492462   20.231406    ( 0.0000,  0.0000,  0.0000)
  56 H      4.636267    3.079465   20.258038    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370125    6.158278   19.667733    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373476    7.057643   18.563462    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109448    6.820961   20.113224    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015214    8.993579   19.648758    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168714    8.895696   18.555776    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804018    8.467996   19.699802    ( 0.0000,  0.0000,  0.0000)
  63 H      1.355049    9.355942   18.529048    ( 0.0000,  0.0000,  0.0000)
  64 H      4.669255    5.893907   20.069202    ( 0.0000,  0.0000,  0.0000)
  65 H      4.607020    7.611959   20.079258    ( 0.0000,  0.0000,  0.0000)
  66 O      7.512116    2.648286   19.574152    ( 0.0000,  0.0000,  0.0000)
  67 O      4.030031    4.580815   19.563466    ( 0.0000,  0.0000,  0.0000)
  68 O      1.353850    0.395369   19.536610    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158666    2.306434   20.620264    ( 0.0000,  0.0000,  0.0000)
  70 O      7.504671    7.006809   19.564585    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028369    8.889131   19.555543    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310274    4.820614   19.539734    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113743    6.762666   20.459412    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  04:57:23  -3.44   +inf  -269.730076    4             
iter:   2  04:58:29  -3.86  -2.85  -269.706549    3             
iter:   3  04:59:35  -4.54  -2.98  -269.684378    3             
iter:   4  05:00:41  -5.01  -3.30  -269.681316    3             
iter:   5  05:01:47  -4.96  -3.56  -269.681500    3             
iter:   6  05:02:53  -5.63  -3.58  -269.680884    3             
iter:   7  05:03:59  -5.27  -3.80  -269.680178    3             
iter:   8  05:05:05  -6.77  -3.95  -269.680147    2             
iter:   9  05:06:11  -5.83  -4.01  -269.680286    3             
iter:  10  05:07:17  -6.65  -4.28  -269.680138    2             
iter:  11  05:08:23  -6.85  -4.48  -269.680182    2             
iter:  12  05:09:29  -7.32  -4.59  -269.680151    2             
iter:  13  05:10:35  -7.30  -4.71  -269.680173    2             
iter:  14  05:11:41  -7.43  -4.76  -269.680149    2             

Converged after 14 iterations.

Dipole moment: (45.916475, -1.481100, 0.180921) |e|*Ang

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

Kinetic:       -613.751872
Potential:     +459.788836
External:        +0.000000
XC:            -126.417216
Entropy (-ST):   -0.522219
Local:          +10.961214
--------------------------
Free energy:   -269.941259
Extrapolated:  -269.680149

Fermi level: -2.17699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45062    0.23478
  0   296     -2.40948    0.22773
  0   297     -2.26164    0.17496
  0   298     -1.91611    0.01714

  1   295     -2.50499    0.24093
  1   296     -2.47197    0.23756
  1   297     -2.36065    0.21564
  1   298     -2.27297    0.18077



Forces in eV/Ang:
  0 Cu    0.00345   -0.01085    0.02769
  1 Cu    0.00305   -0.00166    0.05202
  2 Cu    0.00638    0.00063    0.04524
  3 Cu   -0.00367    0.00104    0.04556
  4 Cu    0.01486   -0.00678   -0.01620
  5 Cu   -0.00782    0.01089   -0.00789
  6 Cu   -0.02421   -0.02159   -0.02874
  7 Cu    0.00468   -0.01530   -0.02646
  8 Cu   -0.00722   -0.00423    0.01147
  9 Cu    0.00056   -0.00396    0.00425
 10 Cu    0.01347   -0.00570   -0.00234
 11 Cu    0.00399    0.00327   -0.00826
 12 Cu    0.01413   -0.01513   -0.00811
 13 Cu    0.01029   -0.01107   -0.03254
 14 Cu    0.01222   -0.00840   -0.00286
 15 Cu    0.00818   -0.01484   -0.02925
 16 Cu   -0.00549    0.00271    0.05352
 17 Cu    0.00262   -0.00076    0.03930
 18 Cu    0.00191    0.01415    0.02648
 19 Cu   -0.01512    0.00123    0.04693
 20 Cu   -0.01235   -0.04037   -0.00845
 21 Cu    0.00522   -0.02443   -0.00562
 22 Cu   -0.01726   -0.00361   -0.05627
 23 Cu    0.00445   -0.00687   -0.00056
 24 Cu   -0.00363   -0.00450   -0.00069
 25 Cu    0.00336    0.00097    0.00490
 26 Cu    0.00384   -0.00027    0.00313
 27 Cu   -0.00085   -0.01451    0.00125
 28 Cu    0.01447   -0.00871   -0.02747
 29 Cu    0.01036   -0.01778    0.00295
 30 Cu   -0.00780   -0.00023    0.05184
 31 Cu    0.00142   -0.00057    0.04207
 32 Cu   -0.00593   -0.00549   -0.05907
 33 Cu   -0.00047   -0.01570   -0.08111
 34 Cu    0.01574   -0.00223   -0.02696
 35 Cu    0.00940   -0.00678   -0.03847
 36 Cu    0.00818   -0.00992   -0.01790
 37 Cu    0.02100   -0.01998   -0.08126
 38 Cu    0.00583    0.00361    0.04580
 39 Cu    0.01411    0.00073    0.05169
 40 Cu   -0.01237   -0.00835   -0.05633
 41 Cu    0.00907   -0.01272   -0.05958
 42 Cu    0.00173   -0.00769   -0.04261
 43 Cu   -0.00042    0.00343    0.00204
 44 Cu    0.01415   -0.01944   -0.00274
 45 Cu    0.01459   -0.00333    0.00275
 46 Cu    0.00766   -0.01415    0.00937
 47 Cu    0.00448    0.00473   -0.02804
 48 H     0.06641    0.08877    0.11781
 49 H    -0.18601    0.21391   -0.34404
 50 H     0.16316    0.02825    0.05521
 51 H    -0.04075    0.03018   -0.00629
 52 H     0.00450   -0.01865    0.02375
 53 H    -0.01370   -0.06437    0.00824
 54 H    -0.00154    0.02094   -0.02964
 55 H     0.00038    0.05160    0.02047
 56 H     0.01498   -0.02808    0.01220
 57 H     0.00932   -0.00863    0.01726
 58 H    -0.01480    0.01211   -0.00103
 59 H    -0.00943   -0.00230   -0.00115
 60 H    -0.00532   -0.00525    0.01649
 61 H     0.02176    0.02282    0.03904
 62 H     0.01376   -0.03908   -0.02436
 63 H    -0.01142   -0.00601    0.01392
 64 H    -0.00317   -0.00573    0.01405
 65 H     0.00335    0.00719    0.01087
 66 O    -0.04751    0.06977    0.23700
 67 O    -0.01360    0.03658    0.02554
 68 O     0.00043   -0.04364    0.01612
 69 O    -0.10148   -0.02074    0.16553
 70 O    -0.02152    0.03646    0.00880
 71 O     0.00780   -0.01272   -0.00412
 72 O     0.05945    0.04075    0.05043
 73 O    -0.00372    0.01936    0.00221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154959    1.468975   14.193005    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441863    3.684096   14.185773    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737179    1.469395   14.199007    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023999    3.681576   14.207594    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310474    4.383917   16.356265    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016453    2.178387   16.333214    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726641    4.417748   16.269196    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457110    2.181708   16.294957    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731535    5.920191   14.189030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017486    8.135791   14.192195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297860    5.895750   14.207724    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578492    8.144990   14.186145    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584206    6.634841   16.272279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290608    8.842244   16.307296    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.015518    6.628254   16.307502    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298836    1.457179   14.200769    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581732    3.686830   14.185918    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165220    4.412722   16.267957    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586741    2.182490   16.314121    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159354    5.913072   14.185540    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443081    8.139604   14.177450    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722816    8.858123   16.266125    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441086    6.635989   16.289884    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157544    8.851529   16.261641    ( 0.0000,  0.0000,  0.0000)
  48 H      0.305869    1.785898   19.659644    ( 0.0000,  0.0000,  0.0000)
  49 H      7.267213    2.673151   17.772233    ( 0.0000,  0.0000,  0.0000)
  50 H      6.575064    2.490674   19.976302    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012930    4.627553   19.662388    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168448    4.542246   18.569157    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735708    3.979887   19.688129    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355701    4.858935   18.530919    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731092    1.495717   20.240819    ( 0.0000,  0.0000,  0.0000)
  56 H      4.630366    3.078273   20.268298    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372249    6.165681   19.669763    ( 0.0000,  0.0000,  0.0000)
  58 H      7.373575    7.064384   18.565269    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105680    6.822594   20.114223    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013123    8.996796   19.649944    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166304    8.893712   18.558604    ( 0.0000,  0.0000,  0.0000)
  62 H      0.798345    8.474044   19.697127    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353481    9.361632   18.527801    ( 0.0000,  0.0000,  0.0000)
  64 H      4.667356    5.893143   20.070193    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602793    7.613315   20.081180    ( 0.0000,  0.0000,  0.0000)
  66 O      7.515490    2.652053   19.569262    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027770    4.582810   19.567250    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356778    0.395815   19.535812    ( 0.0000,  0.0000,  0.0000)
  69 O      5.161102    2.309472   20.627562    ( 0.0000,  0.0000,  0.0000)
  70 O      7.503103    7.013200   19.566600    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027132    8.889868   19.557472    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314950    4.830567   19.540535    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110825    6.763804   20.459671    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:13:27  -3.33   +inf  -269.778281    4             
iter:   2  05:14:33  -3.54  -2.71  -269.739270    3             
iter:   3  05:15:39  -4.28  -2.84  -269.690733    3             
iter:   4  05:16:45  -4.84  -3.26  -269.686636    3             
iter:   5  05:17:51  -4.77  -3.52  -269.687455    3             
iter:   6  05:18:57  -5.55  -3.48  -269.686590    3             
iter:   7  05:20:03  -5.10  -3.67  -269.685513    3             
iter:   8  05:21:09  -6.20  -3.95  -269.685455    2             
iter:   9  05:22:15  -5.64  -3.94  -269.685475    2             
iter:  10  05:23:21  -6.48  -4.28  -269.685353    2             
iter:  11  05:24:27  -6.68  -4.29  -269.685402    2             
iter:  12  05:25:33  -7.41  -4.55  -269.685388    2             

Converged after 12 iterations.

Dipole moment: (45.928199, -1.438482, 0.179600) |e|*Ang

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

Kinetic:       -613.904643
Potential:     +459.905708
External:        +0.000000
XC:            -126.394783
Entropy (-ST):   -0.521876
Local:          +10.969269
--------------------------
Free energy:   -269.946325
Extrapolated:  -269.685388

Fermi level: -2.17900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45214    0.23471
  0   296     -2.41136    0.22770
  0   297     -2.26389    0.17508
  0   298     -1.91761    0.01706

  1   295     -2.50830    0.24105
  1   296     -2.47349    0.23751
  1   297     -2.36122    0.21521
  1   298     -2.27527    0.18092



Forces in eV/Ang:
  0 Cu    0.00366   -0.01093    0.02376
  1 Cu    0.00425   -0.00134    0.04833
  2 Cu    0.00621    0.00136    0.04164
  3 Cu   -0.00423    0.00086    0.04240
  4 Cu    0.01404   -0.00703   -0.01954
  5 Cu   -0.00349    0.00755   -0.01939
  6 Cu   -0.02613   -0.02118   -0.04293
  7 Cu    0.00277   -0.01659   -0.03503
  8 Cu   -0.01543    0.00326    0.02936
  9 Cu   -0.00085   -0.00611    0.00238
 10 Cu    0.01335   -0.00568   -0.00433
 11 Cu    0.00869    0.00101   -0.00387
 12 Cu    0.01233   -0.01483    0.00448
 13 Cu    0.00760   -0.01167   -0.02642
 14 Cu    0.01004   -0.01382   -0.00905
 15 Cu    0.00524   -0.01250   -0.03398
 16 Cu   -0.00529    0.00230    0.04966
 17 Cu    0.00177   -0.00136    0.03522
 18 Cu    0.00247    0.01430    0.02262
 19 Cu   -0.01473    0.00072    0.04324
 20 Cu   -0.01137   -0.03768   -0.01089
 21 Cu    0.00648   -0.02435   -0.01154
 22 Cu   -0.01757   -0.00078   -0.06489
 23 Cu    0.00325   -0.01007    0.00385
 24 Cu    0.00147   -0.00346    0.00258
 25 Cu    0.00663   -0.00578    0.00881
 26 Cu    0.00350   -0.00356   -0.00011
 27 Cu    0.00239   -0.00939   -0.00095
 28 Cu    0.01473   -0.00483   -0.03101
 29 Cu    0.01030   -0.01598    0.00059
 30 Cu   -0.00787    0.00042    0.04832
 31 Cu    0.00078   -0.00007    0.03829
 32 Cu   -0.00610   -0.00840   -0.07123
 33 Cu    0.00367   -0.01482   -0.09158
 34 Cu    0.01875    0.00424   -0.01011
 35 Cu    0.00619   -0.00664   -0.02340
 36 Cu    0.00672   -0.00859   -0.02034
 37 Cu    0.02389   -0.03388   -0.07958
 38 Cu    0.00500    0.00309    0.04200
 39 Cu    0.01454    0.00040    0.04747
 40 Cu   -0.01394   -0.00786   -0.05800
 41 Cu    0.01093   -0.01337   -0.06519
 42 Cu    0.00193   -0.00965   -0.04379
 43 Cu   -0.00268   -0.00099    0.00776
 44 Cu    0.01167   -0.01359    0.00487
 45 Cu    0.01104   -0.00917   -0.00169
 46 Cu    0.00428   -0.00793    0.00786
 47 Cu    0.00284    0.00542   -0.02879
 48 H     0.03936    0.13927    0.08727
 49 H    -0.18088    0.21992   -0.32792
 50 H     0.09053    0.06499    0.09762
 51 H    -0.01093    0.02808   -0.00559
 52 H     0.00488   -0.02228    0.04306
 53 H     0.03687    0.04431   -0.00625
 54 H    -0.00013    0.02696    0.07544
 55 H    -0.02343   -0.00196    0.00629
 56 H     0.04150   -0.01910    0.01613
 57 H    -0.01525    0.02559    0.01417
 58 H    -0.01836    0.00990    0.00334
 59 H    -0.00596    0.00550   -0.00173
 60 H     0.01946   -0.01624    0.01826
 61 H     0.03263    0.02559    0.01024
 62 H     0.01834   -0.05903   -0.01359
 63 H    -0.00751   -0.00492    0.04326
 64 H    -0.00646    0.00270    0.01825
 65 H     0.00542    0.00956    0.00442
 66 O     0.07732    0.01135    0.24001
 67 O    -0.03165    0.03219   -0.00543
 68 O    -0.01746   -0.00482   -0.01252
 69 O    -0.09211    0.00602    0.11610
 70 O     0.00453   -0.01489   -0.00628
 71 O    -0.01694   -0.00411    0.02674
 72 O    -0.04588   -0.09811   -0.05532
 73 O    -0.00529   -0.00201    0.00714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156816    1.467329   14.190100    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442340    3.684041   14.186940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737506    1.468652   14.198183    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024023    3.682339   14.204672    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311136    4.384776   16.346530    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017321    2.178094   16.325251    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728321    4.417637   16.269826    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457290    2.180022   16.293193    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732526    5.919742   14.188833    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017182    8.135730   14.192094    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298424    5.897885   14.206125    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579289    8.145374   14.187065    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584786    6.633680   16.272671    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292430    8.842258   16.305723    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016547    6.628096   16.307544    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300201    1.456452   14.195967    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583444    3.686656   14.180136    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165298    4.410936   16.268026    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588881    2.181579   16.301036    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159675    5.913190   14.185856    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444728    8.137414   14.177474    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724559    8.858033   16.266859    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442450    6.634074   16.290322    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158922    8.851739   16.259979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320138    1.797903   19.673598    ( 0.0000,  0.0000,  0.0000)
  49 H      7.288218    2.681699   17.762010    ( 0.0000,  0.0000,  0.0000)
  50 H      6.584291    2.489342   19.965164    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009037    4.637155   19.662076    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168434    4.543587   18.574775    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744060    3.988757   19.688028    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355741    4.869859   18.531953    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735231    1.499190   20.248212    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628420    3.076209   20.277273    ( 0.0000,  0.0000,  0.0000)
  57 H      0.373166    6.175538   19.672583    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372493    7.072056   18.566736    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101503    6.824767   20.114583    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012512    8.999171   19.652209    ( 0.0000,  0.0000,  0.0000)
  61 H      4.165546    8.893117   18.561567    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793032    8.476312   19.693397    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351767    9.366718   18.528969    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665127    5.892666   20.071958    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598803    7.615259   20.083198    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521124    2.650368   19.565063    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024058    4.586292   19.570548    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357652    0.396245   19.534853    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160128    2.313130   20.639863    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501455    7.019292   19.568123    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025114    8.890890   19.560851    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317038    4.835154   19.538117    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107579    6.764896   20.460271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:29:10  -3.39   +inf  -269.704065    3             
iter:   2  05:30:16  -4.63  -3.08  -269.695190    3             
iter:   3  05:31:22  -4.73  -3.24  -269.692876    3             
iter:   4  05:32:28  -5.05  -3.35  -269.692312    3             
iter:   5  05:33:34  -5.05  -3.42  -269.690507    3             
iter:   6  05:34:40  -5.34  -3.72  -269.690296    2             
iter:   7  05:35:46  -5.38  -3.79  -269.690294    3             
iter:   8  05:36:52  -6.43  -3.98  -269.690092    2             
iter:   9  05:37:58  -5.79  -4.06  -269.689959    2             
iter:  10  05:39:04  -7.15  -4.39  -269.689959    2             
iter:  11  05:40:10  -6.64  -4.48  -269.690044    2             
iter:  12  05:41:17  -6.88  -4.40  -269.689987    2             
iter:  13  05:42:22  -7.62  -4.70  -269.690000    2             

Converged after 13 iterations.

Dipole moment: (45.885172, -1.527800, 0.175767) |e|*Ang

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

Kinetic:       -612.577012
Potential:     +458.888388
External:        +0.000000
XC:            -126.721150
Entropy (-ST):   -0.521513
Local:          +10.980530
--------------------------
Free energy:   -269.950756
Extrapolated:  -269.690000

Fermi level: -2.18054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45244    0.23453
  0   296     -2.41252    0.22763
  0   297     -2.26532    0.17502
  0   298     -1.91894    0.01703

  1   295     -2.51114    0.24116
  1   296     -2.47438    0.23743
  1   297     -2.36209    0.21501
  1   298     -2.27728    0.18115



Forces in eV/Ang:
  0 Cu    0.00320   -0.01127    0.02722
  1 Cu    0.00373   -0.00166    0.05037
  2 Cu    0.00674    0.00093    0.04523
  3 Cu   -0.00401    0.00055    0.04564
  4 Cu    0.01084   -0.00661   -0.02085
  5 Cu   -0.00086    0.00258   -0.02418
  6 Cu   -0.02878   -0.02094   -0.05677
  7 Cu    0.00005   -0.01951   -0.04028
  8 Cu   -0.01065    0.00226    0.02566
  9 Cu    0.00227   -0.00674   -0.00507
 10 Cu    0.01216   -0.00646   -0.00577
 11 Cu    0.00986   -0.00212    0.00163
 12 Cu    0.01605   -0.02217    0.02868
 13 Cu    0.00166   -0.01288   -0.01514
 14 Cu    0.00609   -0.01938   -0.00759
 15 Cu    0.01407   -0.00724   -0.02201
 16 Cu   -0.00536    0.00294    0.05233
 17 Cu    0.00204   -0.00115    0.03907
 18 Cu    0.00180    0.01469    0.02633
 19 Cu   -0.01490    0.00102    0.04724
 20 Cu   -0.00982   -0.03530   -0.01037
 21 Cu    0.00564   -0.02159   -0.01563
 22 Cu   -0.01513    0.00513   -0.07122
 23 Cu    0.00129   -0.01087    0.00483
 24 Cu    0.00667   -0.00249    0.00387
 25 Cu    0.00806   -0.01113    0.01020
 26 Cu    0.00399   -0.00854   -0.00715
 27 Cu    0.00653   -0.00110    0.00536
 28 Cu    0.00922   -0.00722   -0.02590
 29 Cu    0.01062   -0.01191    0.00580
 30 Cu   -0.00798   -0.00005    0.05127
 31 Cu    0.00110   -0.00037    0.04018
 32 Cu   -0.00333   -0.01328   -0.07978
 33 Cu    0.01117   -0.01493   -0.09917
 34 Cu    0.01011    0.00451    0.00235
 35 Cu    0.00138    0.00125   -0.00969
 36 Cu    0.00475   -0.00992   -0.01296
 37 Cu    0.01408   -0.01923   -0.02092
 38 Cu    0.00568    0.00381    0.04593
 39 Cu    0.01442    0.00047    0.05169
 40 Cu   -0.01352   -0.00858   -0.05462
 41 Cu    0.01079   -0.01518   -0.06571
 42 Cu    0.00175   -0.00957   -0.04035
 43 Cu   -0.00192   -0.00341    0.00690
 44 Cu    0.00722   -0.00562    0.00656
 45 Cu    0.00957   -0.01182    0.00297
 46 Cu    0.00001   -0.00318    0.01491
 47 Cu    0.00496   -0.00563   -0.01925
 48 H     0.10479   -0.06842    0.08321
 49 H    -0.16849    0.21354   -0.35221
 50 H    -0.00064    0.05182    0.17152
 51 H    -0.00544    0.01445   -0.00433
 52 H     0.00932   -0.02285   -0.00787
 53 H    -0.06156   -0.07644   -0.00094
 54 H    -0.00153    0.01384   -0.04402
 55 H    -0.02962   -0.00643    0.02278
 56 H     0.00135    0.06123   -0.00611
 57 H    -0.01562    0.00792    0.00767
 58 H    -0.01556   -0.00185    0.00074
 59 H    -0.01462    0.00680    0.00813
 60 H    -0.02876   -0.01776    0.01985
 61 H     0.02708    0.02801    0.03482
 62 H     0.05452   -0.01907   -0.00862
 63 H    -0.00500    0.00314   -0.01032
 64 H    -0.01569    0.00352    0.01287
 65 H     0.00388    0.00620    0.00202
 66 O     0.07294    0.24025    0.21228
 67 O    -0.01189    0.04711    0.03308
 68 O    -0.04605   -0.04201    0.05931
 69 O    -0.05203   -0.09557    0.05954
 70 O     0.00493    0.00064   -0.01047
 71 O     0.05377   -0.00955   -0.01596
 72 O     0.03764    0.05789    0.07487
 73 O     0.01390    0.00032    0.01301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156690    1.467378   14.190379    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442340    3.684000   14.186913    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737529    1.468624   14.198162    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024046    3.682354   14.204650    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311104    4.384794   16.346594    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017238    2.178121   16.325116    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728266    4.417525   16.269816    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457229    2.180051   16.293176    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732516    5.919674   14.188906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017242    8.135782   14.192173    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298486    5.897875   14.206155    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579315    8.145320   14.187020    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584807    6.633789   16.272784    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292462    8.842364   16.305644    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016573    6.628156   16.307628    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300262    1.456550   14.196120    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583411    3.686685   14.180157    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165185    4.410905   16.268064    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588886    2.181603   16.301332    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159645    5.913164   14.185935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444736    8.137418   14.177610    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724566    8.858035   16.266968    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442368    6.634131   16.290532    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158874    8.851811   16.259997    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321440    1.796458   19.673865    ( 0.0000,  0.0000,  0.0000)
  49 H      7.287918    2.682209   17.762128    ( 0.0000,  0.0000,  0.0000)
  50 H      6.583966    2.489411   19.965568    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009134    4.637269   19.662001    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168523    4.543441   18.574538    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743625    3.988198   19.687780    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355778    4.870095   18.531378    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735207    1.499204   20.248276    ( 0.0000,  0.0000,  0.0000)
  56 H      4.628783    3.076909   20.277028    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372932    6.175783   19.672644    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372311    7.072092   18.566629    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101319    6.824879   20.114587    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012327    8.998970   19.652433    ( 0.0000,  0.0000,  0.0000)
  61 H      4.165789    8.893366   18.561803    ( 0.0000,  0.0000,  0.0000)
  62 H      0.793520    8.475971   19.693258    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351795    9.366643   18.528886    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664966    5.892729   20.072027    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598836    7.615343   20.083173    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521387    2.651696   19.564581    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024031    4.586713   19.570847    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356921    0.395855   19.535601    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159982    2.312157   20.640426    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501459    7.019394   19.567975    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025746    8.890878   19.560660    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317450    4.835806   19.538895    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107705    6.764915   20.460404    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:45:17  -4.71   +inf  -269.701178    3             
iter:   2  05:46:23  -4.41  -3.19  -269.698806    3             
iter:   3  05:47:30  -5.24  -3.30  -269.691207    2             
iter:   4  05:48:36  -5.77  -3.96  -269.691019    3             
iter:   5  05:49:42  -6.47  -4.27  -269.691112    2             
iter:   6  05:50:48  -6.69  -4.13  -269.690999    2             
iter:   7  05:51:54  -6.70  -4.57  -269.690921    2             
iter:   8  05:53:00  -7.67  -4.54  -269.690924    2             

Converged after 8 iterations.

Dipole moment: (45.883776, -1.550964, 0.177985) |e|*Ang

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

Kinetic:       -612.563181
Potential:     +458.850708
External:        +0.000000
XC:            -126.666230
Entropy (-ST):   -0.521669
Local:          +10.948614
--------------------------
Free energy:   -269.951758
Extrapolated:  -269.690924

Fermi level: -2.18026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45244    0.23458
  0   296     -2.41235    0.22765
  0   297     -2.26518    0.17510
  0   298     -1.91831    0.01697

  1   295     -2.51074    0.24115
  1   296     -2.47410    0.23743
  1   297     -2.36156    0.21493
  1   298     -2.27680    0.18105



Forces in eV/Ang:
  0 Cu    0.00317   -0.01056    0.02346
  1 Cu    0.00399   -0.00147    0.04677
  2 Cu    0.00653    0.00159    0.04139
  3 Cu   -0.00421    0.00065    0.04223
  4 Cu    0.01086   -0.00695   -0.02342
  5 Cu   -0.00123    0.00364   -0.02596
  6 Cu   -0.02871   -0.02137   -0.05986
  7 Cu    0.00041   -0.01855   -0.04280
  8 Cu   -0.00952    0.00275    0.02166
  9 Cu    0.00138   -0.00673   -0.00632
 10 Cu    0.01114   -0.00591   -0.00920
 11 Cu    0.00948   -0.00220   -0.00070
 12 Cu    0.01606   -0.02374    0.02176
 13 Cu    0.00285   -0.01154   -0.02106
 14 Cu    0.00631   -0.01944   -0.01632
 15 Cu    0.01507   -0.00735   -0.02982
 16 Cu   -0.00521    0.00221    0.04852
 17 Cu    0.00200   -0.00140    0.03512
 18 Cu    0.00186    0.01402    0.02249
 19 Cu   -0.01464    0.00081    0.04322
 20 Cu   -0.00978   -0.03492   -0.01293
 21 Cu    0.00575   -0.02237   -0.01835
 22 Cu   -0.01506    0.00433   -0.07387
 23 Cu    0.00050   -0.01026    0.00318
 24 Cu    0.00591   -0.00293    0.00015
 25 Cu    0.00802   -0.01117    0.00837
 26 Cu    0.00434   -0.00794   -0.00921
 27 Cu    0.00710   -0.00294   -0.00649
 28 Cu    0.00962   -0.00631   -0.03437
 29 Cu    0.01086   -0.01379   -0.00486
 30 Cu   -0.00776    0.00063    0.04746
 31 Cu    0.00106   -0.00025    0.03637
 32 Cu   -0.00327   -0.01234   -0.08250
 33 Cu    0.01113   -0.01548   -0.10172
 34 Cu    0.01045    0.00445   -0.00111
 35 Cu    0.00255    0.00106   -0.01134
 36 Cu    0.00540   -0.00838   -0.01924
 37 Cu    0.01364   -0.01823   -0.02801
 38 Cu    0.00545    0.00306    0.04201
 39 Cu    0.01421    0.00034    0.04760
 40 Cu   -0.01362   -0.00815   -0.05730
 41 Cu    0.01097   -0.01465   -0.06835
 42 Cu    0.00164   -0.01054   -0.04292
 43 Cu   -0.00099   -0.00388    0.00618
 44 Cu    0.00734   -0.00610    0.00372
 45 Cu    0.00838   -0.01104   -0.00866
 46 Cu   -0.00061   -0.00508    0.00417
 47 Cu    0.00567   -0.00568   -0.02867
 48 H     0.04917    0.02160    0.06827
 49 H    -0.17055    0.21362   -0.35158
 50 H     0.02424    0.05965    0.16464
 51 H    -0.01492    0.01319   -0.00158
 52 H     0.00708   -0.02192    0.00994
 53 H    -0.04512   -0.05138   -0.00164
 54 H    -0.00153    0.01201    0.00304
 55 H    -0.04190   -0.02780    0.01113
 56 H     0.02765    0.02311    0.00972
 57 H    -0.01072   -0.00098    0.00749
 58 H    -0.01472   -0.00437   -0.00017
 59 H    -0.00996    0.00590    0.00789
 60 H     0.00011   -0.02044    0.01718
 61 H     0.03049    0.02854    0.01709
 62 H     0.03497   -0.04708   -0.00045
 63 H    -0.00509    0.00068    0.01686
 64 H    -0.01371    0.00448    0.01388
 65 H     0.00761    0.00362    0.00333
 66 O     0.09410    0.14386    0.24839
 67 O     0.00675    0.04217    0.01440
 68 O    -0.02598   -0.00285    0.02676
 69 O    -0.06482   -0.03144    0.04987
 70 O     0.00140    0.00816   -0.00623
 71 O     0.01720   -0.00726    0.00746
 72 O     0.01874    0.02832    0.03162
 73 O     0.00821    0.00289    0.01445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156444    1.467485   14.190903    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442328    3.683919   14.186845    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737561    1.468575   14.198082    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024087    3.682386   14.204577    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311034    4.384825   16.346633    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017082    2.178196   16.324769    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728156    4.417298   16.269696    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457109    2.180111   16.293052    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732484    5.919543   14.189037    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017353    8.135883   14.192290    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298610    5.897856   14.206193    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579373    8.145217   14.186905    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584854    6.633988   16.272877    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292532    8.842599   16.305387    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016627    6.628258   16.307674    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300390    1.456752   14.196394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583358    3.686741   14.180183    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164959    4.410862   16.268073    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588883    2.181672   16.301883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159595    5.913107   14.186088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444753    8.137423   14.177855    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724565    8.858050   16.267054    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442192    6.634227   16.290835    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158782    8.851965   16.259926    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323418    1.794585   19.674171    ( 0.0000,  0.0000,  0.0000)
  49 H      7.287326    2.683173   17.762496    ( 0.0000,  0.0000,  0.0000)
  50 H      6.583562    2.489630   19.966256    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009220    4.637486   19.661881    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168678    4.543157   18.574270    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742949    3.987374   19.687259    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355857    4.870559   18.530761    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735015    1.498973   20.248277    ( 0.0000,  0.0000,  0.0000)
  56 H      4.629850    3.077875   20.276734    ( 0.0000,  0.0000,  0.0000)
  57 H      0.372510    6.176181   19.672765    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371948    7.072138   18.566400    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100998    6.825099   20.114591    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012299    8.998531   19.652860    ( 0.0000,  0.0000,  0.0000)
  61 H      4.166326    8.893879   18.562076    ( 0.0000,  0.0000,  0.0000)
  62 H      0.794275    8.474944   19.693076    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351855    9.366456   18.529038    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664661    5.892869   20.072176    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598948    7.615483   20.083135    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522192    2.653211   19.563963    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024209    4.587504   19.571226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355666    0.395534   19.536745    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159557    2.310961   20.641421    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501421    7.019695   19.567721    ( 0.0000,  0.0000,  0.0000)
  71 O      4.026602    8.890884   19.560542    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318061    4.836776   19.539962    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107893    6.764984   20.460690    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  05:54:47  -4.88   +inf  -269.694084    3             
iter:   2  05:55:53  -5.52  -3.57  -269.692420    3             
iter:   3  05:56:59  -5.89  -3.84  -269.692083    3             
iter:   4  05:58:05  -6.02  -3.84  -269.691657    3             
iter:   5  05:59:11  -6.05  -4.07  -269.691614    2             
iter:   6  06:00:17  -6.51  -4.30  -269.691569    3             
iter:   7  06:01:23  -6.75  -4.44  -269.691521    2             
iter:   8  06:02:29  -8.12  -4.55  -269.691524    2             

Converged after 8 iterations.

Dipole moment: (45.875603, -1.591624, 0.176132) |e|*Ang

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

Kinetic:       -613.115057
Potential:     +459.281838
External:        +0.000000
XC:            -126.538639
Entropy (-ST):   -0.521634
Local:          +10.941152
--------------------------
Free energy:   -269.952341
Extrapolated:  -269.691524

Fermi level: -2.18150

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45374    0.23458
  0   296     -2.41353    0.22764
  0   297     -2.26632    0.17504
  0   298     -1.91971    0.01700

  1   295     -2.51192    0.24114
  1   296     -2.47536    0.23743
  1   297     -2.36299    0.21499
  1   298     -2.27815    0.18111



Forces in eV/Ang:
  0 Cu    0.00363   -0.01142    0.02343
  1 Cu    0.00381   -0.00123    0.04665
  2 Cu    0.00669    0.00067    0.04110
  3 Cu   -0.00349    0.00082    0.04173
  4 Cu    0.01136   -0.00653   -0.02215
  5 Cu   -0.00115    0.00286   -0.02260
  6 Cu   -0.02931   -0.02108   -0.05833
  7 Cu    0.00073   -0.01948   -0.04048
  8 Cu   -0.00797    0.00044    0.01821
  9 Cu    0.00164   -0.00531   -0.00624
 10 Cu    0.01102   -0.00743   -0.00847
 11 Cu    0.00890   -0.00104   -0.00089
 12 Cu    0.01517   -0.02179    0.02256
 13 Cu    0.00318   -0.01320   -0.01839
 14 Cu    0.00715   -0.01579   -0.01397
 15 Cu    0.01680   -0.00957   -0.02755
 16 Cu   -0.00584    0.00316    0.04822
 17 Cu    0.00147   -0.00163    0.03478
 18 Cu    0.00239    0.01494    0.02226
 19 Cu   -0.01475    0.00058    0.04311
 20 Cu   -0.01066   -0.03540   -0.01090
 21 Cu    0.00568   -0.02115   -0.01680
 22 Cu   -0.01561    0.00532   -0.07205
 23 Cu    0.00110   -0.00755    0.00392
 24 Cu    0.00519   -0.00469    0.00091
 25 Cu    0.00654   -0.00912    0.00955
 26 Cu    0.00378   -0.00838   -0.00729
 27 Cu    0.00619   -0.00204   -0.00620
 28 Cu    0.00879   -0.00913   -0.03219
 29 Cu    0.01037   -0.01281   -0.00492
 30 Cu   -0.00838   -0.00029    0.04739
 31 Cu    0.00049   -0.00001    0.03603
 32 Cu   -0.00376   -0.01304   -0.07951
 33 Cu    0.01121   -0.01548   -0.09952
 34 Cu    0.00926    0.00164   -0.00275
 35 Cu    0.00258    0.00190   -0.01167
 36 Cu    0.00682   -0.00497   -0.01627
 37 Cu    0.01209   -0.01997   -0.02854
 38 Cu    0.00555    0.00402    0.04146
 39 Cu    0.01483    0.00011    0.04733
 40 Cu   -0.01326   -0.00866   -0.05462
 41 Cu    0.01165   -0.01509   -0.06529
 42 Cu    0.00228   -0.00957   -0.04087
 43 Cu   -0.00012   -0.00201    0.00671
 44 Cu    0.00783   -0.00731    0.00385
 45 Cu    0.00835   -0.01269   -0.00745
 46 Cu    0.00064   -0.00422    0.00400
 47 Cu    0.00643   -0.00833   -0.02487
 48 H    -0.01233    0.12996    0.05410
 49 H    -0.17055    0.21398   -0.34932
 50 H     0.06761    0.06918    0.14752
 51 H    -0.02046    0.01452    0.00195
 52 H     0.00531   -0.01951    0.03372
 53 H    -0.01863   -0.01205   -0.00133
 54 H    -0.00043    0.01558    0.06124
 55 H    -0.05183   -0.04289    0.00205
 56 H     0.05067   -0.01723    0.02792
 57 H    -0.00434   -0.00898    0.00752
 58 H    -0.01402   -0.00486    0.00092
 59 H    -0.00312    0.00524    0.00665
 60 H     0.03179   -0.02227    0.01409
 61 H     0.03278    0.02842    0.00142
 62 H     0.01402   -0.07154    0.00665
 63 H    -0.00546   -0.00178    0.04958
 64 H    -0.01074    0.00555    0.01501
 65 H     0.01162    0.00071    0.00582
 66 O     0.10806    0.02896    0.28342
 67 O     0.01600    0.03491   -0.01226
 68 O     0.00042    0.02804   -0.01682
 69 O    -0.06685    0.03584    0.03199
 70 O    -0.00477    0.01400   -0.00848
 71 O    -0.02490   -0.00520    0.02505
 72 O    -0.00867   -0.01451   -0.02781
 73 O    -0.00406    0.00650    0.01279

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156099    1.467620   14.191625    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442306    3.683816   14.186741    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737603    1.468486   14.197952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024139    3.682451   14.204454    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310912    4.384901   16.346652    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016862    2.178292   16.324247    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728007    4.417004   16.269502    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456948    2.180172   16.292848    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732440    5.919384   14.189233    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017503    8.136008   14.192455    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298775    5.897855   14.206255    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579454    8.145062   14.186750    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584912    6.634281   16.272958    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292636    8.842927   16.304982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016703    6.628409   16.307685    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300577    1.457021   14.196762    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583286    3.686828   14.180211    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164644    4.410848   16.268086    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588847    2.181771   16.302712    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159535    5.913045   14.186320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444786    8.137410   14.178207    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724561    8.858057   16.267138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441943    6.634367   16.291230    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158652    8.852174   16.259816    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325242    1.793689   19.674245    ( 0.0000,  0.0000,  0.0000)
  49 H      7.286449    2.684524   17.763154    ( 0.0000,  0.0000,  0.0000)
  50 H      6.583576    2.490114   19.966972    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009227    4.637820   19.661766    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168879    4.542768   18.574282    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742386    3.986802   19.686472    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355994    4.871295   18.530838    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734529    1.498301   20.248133    ( 0.0000,  0.0000,  0.0000)
  56 H      4.631895    3.078586   20.276656    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371987    6.176623   19.672944    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371419    7.072185   18.566063    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100629    6.825415   20.114581    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012826    8.997841   19.653447    ( 0.0000,  0.0000,  0.0000)
  61 H      4.167179    8.894647   18.562201    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795019    8.472952   19.692947    ( 0.0000,  0.0000,  0.0000)
  63 H      1.351951    9.366128   18.529825    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664252    5.893100   20.072418    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599185    7.615644   20.083114    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523731    2.653460   19.563690    ( 0.0000,  0.0000,  0.0000)
  67 O      4.024713    4.588552   19.571341    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354244    0.395677   19.537722    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158871    2.310425   20.642547    ( 0.0000,  0.0000,  0.0000)
  70 O      7.501261    7.020262   19.567335    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027144    8.890937   19.560709    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318512    4.837500   19.540552    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107982    6.765147   20.461102    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:05:07  -5.05   +inf  -269.693124    3             
iter:   2  06:06:13  -5.98  -3.82  -269.692494    3             
iter:   3  06:07:19  -6.31  -4.04  -269.692401    3             
iter:   4  06:08:25  -6.28  -4.00  -269.692221    3             
iter:   5  06:09:31  -6.41  -4.23  -269.692244    2             
iter:   6  06:10:37  -6.87  -4.51  -269.692231    2             
iter:   7  06:11:43  -6.58  -4.54  -269.692207    2             
iter:   8  06:12:49  -7.85  -4.73  -269.692201    2             

Converged after 8 iterations.

Dipole moment: (45.858269, -1.630186, 0.174124) |e|*Ang

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

Kinetic:       -613.397011
Potential:     +459.483570
External:        +0.000000
XC:            -126.472499
Entropy (-ST):   -0.521636
Local:          +10.954557
--------------------------
Free energy:   -269.953019
Extrapolated:  -269.692201

Fermi level: -2.18198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45415    0.23457
  0   296     -2.41399    0.22763
  0   297     -2.26677    0.17503
  0   298     -1.92021    0.01700

  1   295     -2.51233    0.24114
  1   296     -2.47580    0.23743
  1   297     -2.36378    0.21508
  1   298     -2.27866    0.18112



Forces in eV/Ang:
  0 Cu    0.00274   -0.01067    0.02804
  1 Cu    0.00423   -0.00197    0.05078
  2 Cu    0.00619    0.00142    0.04606
  3 Cu   -0.00492    0.00015    0.04663
  4 Cu    0.01032   -0.00740   -0.02276
  5 Cu   -0.00326    0.00312   -0.02220
  6 Cu   -0.02764   -0.02219   -0.05813
  7 Cu    0.00139   -0.01888   -0.04061
  8 Cu   -0.00646    0.00189    0.01403
  9 Cu    0.00025   -0.00578   -0.00457
 10 Cu    0.00911   -0.00540   -0.00875
 11 Cu    0.00872   -0.00169    0.00013
 12 Cu    0.01693   -0.02469    0.02671
 13 Cu    0.00387   -0.01087   -0.01251
 14 Cu    0.00560   -0.01621   -0.00919
 15 Cu    0.01533   -0.00660   -0.02302
 16 Cu   -0.00448    0.00242    0.05291
 17 Cu    0.00252   -0.00091    0.03968
 18 Cu    0.00146    0.01409    0.02688
 19 Cu   -0.01426    0.00144    0.04775
 20 Cu   -0.00955   -0.03484   -0.01197
 21 Cu    0.00580   -0.02122   -0.01652
 22 Cu   -0.01418    0.00502   -0.07247
 23 Cu    0.00036   -0.00801    0.00336
 24 Cu    0.00408   -0.00475   -0.00263
 25 Cu    0.00599   -0.01087    0.00892
 26 Cu    0.00473   -0.00621   -0.00934
 27 Cu    0.00593   -0.00602   -0.00183
 28 Cu    0.00892   -0.00702   -0.02619
 29 Cu    0.00952   -0.01615   -0.00031
 30 Cu   -0.00698    0.00056    0.05174
 31 Cu    0.00152   -0.00090    0.04095
 32 Cu   -0.00233   -0.01195   -0.07938
 33 Cu    0.01053   -0.01691   -0.09904
 34 Cu    0.00992    0.00276   -0.00519
 35 Cu    0.00387    0.00005   -0.00928
 36 Cu    0.00749   -0.00853   -0.01397
 37 Cu    0.01211   -0.01543   -0.02638
 38 Cu    0.00512    0.00329    0.04664
 39 Cu    0.01331    0.00096    0.05230
 40 Cu   -0.01270   -0.00825   -0.05548
 41 Cu    0.01019   -0.01435   -0.06455
 42 Cu    0.00081   -0.00945   -0.04084
 43 Cu    0.00111   -0.00391    0.00505
 44 Cu    0.00707   -0.00646   -0.00039
 45 Cu    0.00775   -0.00971   -0.00200
 46 Cu    0.00166   -0.00780    0.00637
 47 Cu    0.00678   -0.00541   -0.01921
 48 H    -0.03506    0.16205    0.05025
 49 H    -0.16965    0.21354   -0.35085
 50 H     0.11385    0.07196    0.12936
 51 H    -0.01027    0.01453    0.00311
 52 H     0.00700   -0.01679    0.03838
 53 H     0.00140    0.01428    0.00005
 54 H     0.00170    0.01926    0.07794
 55 H    -0.04629   -0.02254    0.00729
 56 H     0.04213   -0.02129    0.02725
 57 H    -0.00137   -0.01166    0.00548
 58 H    -0.01317   -0.00480   -0.00010
 59 H     0.00099    0.00442    0.00638
 60 H     0.03468   -0.01936    0.01142
 61 H     0.02997    0.02818    0.00315
 62 H     0.01341   -0.05999    0.00638
 63 H    -0.00576   -0.00137    0.05530
 64 H    -0.00776    0.00542    0.01390
 65 H     0.01371   -0.00124    0.00847
 66 O     0.06910   -0.01657    0.30757
 67 O     0.00265    0.03184   -0.02220
 68 O     0.01025    0.01097   -0.02924
 69 O    -0.05841    0.02926    0.01511
 70 O    -0.00501    0.01334   -0.00691
 71 O    -0.03341   -0.00404    0.02316
 72 O    -0.03623   -0.05306   -0.05291
 73 O    -0.01378    0.00936    0.00943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155674    1.467804   14.192491    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442256    3.683687   14.186627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737632    1.468386   14.197772    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024201    3.682537   14.204298    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310762    4.384995   16.346704    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016594    2.178433   16.323630    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727811    4.416636   16.269304    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456726    2.180272   16.292619    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732372    5.919192   14.189485    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017675    8.136151   14.192618    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298971    5.897847   14.206336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579569    8.144887   14.186532    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584975    6.634602   16.273091    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292780    8.843378   16.304507    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016792    6.628552   16.307728    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300838    1.457373   14.197185    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583216    3.686914   14.180272    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164259    4.410811   16.268128    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588771    2.181966   16.303889    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159482    5.912955   14.186607    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444828    8.137387   14.178605    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724552    8.858093   16.267295    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441640    6.634495   16.291748    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158489    8.852487   16.259737    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326592    1.794151   19.673926    ( 0.0000,  0.0000,  0.0000)
  49 H      7.285292    2.686177   17.764062    ( 0.0000,  0.0000,  0.0000)
  50 H      6.584535    2.490888   19.967440    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009302    4.638267   19.661673    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169153    4.542311   18.574626    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742207    3.986821   19.685447    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356217    4.872347   18.531794    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733824    1.497467   20.247967    ( 0.0000,  0.0000,  0.0000)
  56 H      4.634746    3.079022   20.276812    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371403    6.177072   19.673149    ( 0.0000,  0.0000,  0.0000)
  58 H      7.370741    7.072235   18.565609    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100266    6.825811   20.114556    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013922    8.996957   19.654156    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168303    8.895661   18.562219    ( 0.0000,  0.0000,  0.0000)
  62 H      0.795743    8.470214   19.692876    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352091    9.365663   18.531287    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663783    5.893417   20.072731    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599570    7.615799   20.083143    ( 0.0000,  0.0000,  0.0000)
  66 O      7.525454    2.651960   19.564140    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025354    4.589800   19.571077    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352800    0.396038   19.538370    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158106    2.310427   20.643495    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500979    7.021073   19.566842    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027277    8.891056   19.561128    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318447    4.837477   19.540345    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107844    6.765438   20.461587    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:16:33  -4.81   +inf  -269.694674    3             
iter:   2  06:17:39  -5.93  -3.82  -269.693981    3             
iter:   3  06:18:45  -6.18  -3.94  -269.693767    2             
iter:   4  06:19:51  -5.41  -4.01  -269.693553    3             
iter:   5  06:20:57  -6.30  -4.21  -269.693383    2             
iter:   6  06:22:03  -6.75  -4.36  -269.693382    2             
iter:   7  06:23:09  -6.52  -4.47  -269.693463    2             
iter:   8  06:24:15  -7.52  -4.75  -269.693440    2             

Converged after 8 iterations.

Dipole moment: (45.832784, -1.685783, 0.173564) |e|*Ang

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

Kinetic:       -613.577723
Potential:     +459.648775
External:        +0.000000
XC:            -126.474160
Entropy (-ST):   -0.521543
Local:          +10.970441
--------------------------
Free energy:   -269.954212
Extrapolated:  -269.693440

Fermi level: -2.18250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45445    0.23454
  0   296     -2.41444    0.22762
  0   297     -2.26714    0.17495
  0   298     -1.92104    0.01705

  1   295     -2.51277    0.24113
  1   296     -2.47630    0.23742
  1   297     -2.36441    0.21512
  1   298     -2.27932    0.18119



Forces in eV/Ang:
  0 Cu    0.00313   -0.01092    0.02597
  1 Cu    0.00378   -0.00185    0.04957
  2 Cu    0.00688    0.00138    0.04408
  3 Cu   -0.00408    0.00030    0.04487
  4 Cu    0.01046   -0.00729   -0.02143
  5 Cu   -0.00385    0.00385   -0.01802
  6 Cu   -0.02800   -0.02251   -0.05634
  7 Cu    0.00186   -0.01842   -0.03828
  8 Cu   -0.00437    0.00070    0.00953
  9 Cu   -0.00001   -0.00527   -0.00425
 10 Cu    0.00822   -0.00543   -0.00808
 11 Cu    0.00778   -0.00155   -0.00016
 12 Cu    0.01696   -0.02542    0.03065
 13 Cu    0.00491   -0.01138   -0.00609
 14 Cu    0.00589   -0.01319   -0.00754
 15 Cu    0.01735   -0.00703   -0.02125
 16 Cu   -0.00541    0.00255    0.05120
 17 Cu    0.00216   -0.00115    0.03729
 18 Cu    0.00181    0.01432    0.02498
 19 Cu   -0.01506    0.00122    0.04540
 20 Cu   -0.01070   -0.03486   -0.01024
 21 Cu    0.00537   -0.02126   -0.01496
 22 Cu   -0.01445    0.00436   -0.07002
 23 Cu    0.00060   -0.00611    0.00372
 24 Cu    0.00288   -0.00574   -0.00288
 25 Cu    0.00423   -0.01039    0.00976
 26 Cu    0.00479   -0.00486   -0.00752
 27 Cu    0.00526   -0.00585    0.00079
 28 Cu    0.00775   -0.00886   -0.02048
 29 Cu    0.00849   -0.01590    0.00287
 30 Cu   -0.00807    0.00050    0.05024
 31 Cu    0.00114   -0.00062    0.03957
 32 Cu   -0.00233   -0.01075   -0.07584
 33 Cu    0.01073   -0.01785   -0.09554
 34 Cu    0.00890    0.00102   -0.00775
 35 Cu    0.00455   -0.00040   -0.00963
 36 Cu    0.00879   -0.00781   -0.01592
 37 Cu    0.00905   -0.01276   -0.02150
 38 Cu    0.00572    0.00344    0.04460
 39 Cu    0.01445    0.00074    0.04960
 40 Cu   -0.01174   -0.00824   -0.05251
 41 Cu    0.01066   -0.01435   -0.06140
 42 Cu    0.00156   -0.00992   -0.03804
 43 Cu    0.00256   -0.00346    0.00539
 44 Cu    0.00703   -0.00645   -0.00091
 45 Cu    0.00803   -0.01022    0.00246
 46 Cu    0.00324   -0.00772    0.00646
 47 Cu    0.00744   -0.00816   -0.01674
 48 H    -0.00860    0.09552    0.06178
 49 H    -0.16932    0.21321   -0.35396
 50 H     0.13318    0.06015    0.12437
 51 H     0.00860    0.01351    0.00257
 52 H     0.01177   -0.01426    0.01878
 53 H     0.00121    0.00830    0.00324
 54 H     0.00367    0.02191    0.03891
 55 H    -0.03192    0.01834    0.02148
 56 H     0.00720    0.00693    0.00990
 57 H    -0.00495   -0.00564    0.00211
 58 H    -0.01264   -0.00402   -0.00329
 59 H    -0.00075    0.00371    0.00832
 60 H     0.00491   -0.01250    0.00962
 61 H     0.02312    0.02809    0.02030
 62 H     0.03002   -0.01962    0.00005
 63 H    -0.00627    0.00059    0.02805
 64 H    -0.00578    0.00516    0.01110
 65 H     0.01141    0.00057    0.00968
 66 O     0.00433    0.06779    0.29599
 67 O    -0.02362    0.03251   -0.00045
 68 O     0.00506   -0.04557    0.00428
 69 O    -0.03575   -0.03929    0.01109
 70 O     0.00194   -0.00028   -0.00101
 71 O     0.00196   -0.00652   -0.00046
 72 O    -0.03817   -0.04884   -0.01297
 73 O    -0.01020    0.00750    0.00629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155184    1.468024   14.193461    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442171    3.683534   14.186510    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737642    1.468273   14.197546    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024263    3.682652   14.204103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310580    4.385113   16.346843    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016295    2.178605   16.322995    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727579    4.416224   16.269130    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456464    2.180403   16.292372    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732280    5.918986   14.189805    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017853    8.136295   14.192780    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299173    5.897837   14.206456    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579721    8.144708   14.186279    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585030    6.634946   16.273331    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292964    8.843940   16.304031    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016883    6.628680   16.307861    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301182    1.457794   14.197625    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583162    3.686983   14.180362    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163824    4.410756   16.268156    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588589    2.182317   16.305602    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159455    5.912846   14.186963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444885    8.137347   14.179048    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724551    8.858149   16.267606    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441306    6.634607   16.292413    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158295    8.852888   16.259719    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327850    1.794984   19.673209    ( 0.0000,  0.0000,  0.0000)
  49 H      7.283799    2.688075   17.765173    ( 0.0000,  0.0000,  0.0000)
  50 H      6.586719    2.491795   19.967525    ( 0.0000,  0.0000,  0.0000)
  51 H      3.009760    4.638820   19.661596    ( 0.0000,  0.0000,  0.0000)
  52 H      4.169596    4.541803   18.575022    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742431    3.987360   19.684200    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356572    4.873798   18.533070    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733089    1.497077   20.248063    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637912    3.079656   20.276990    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370687    6.177626   19.673329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369906    7.072299   18.564974    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099877    6.826286   20.114547    ( 0.0000,  0.0000,  0.0000)
  60 H      3.015168    8.995974   19.654982    ( 0.0000,  0.0000,  0.0000)
  61 H      4.169633    8.896957   18.562395    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796712    8.467318   19.692780    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352292    9.365069   18.533051    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663271    5.893825   20.073076    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600081    7.615980   20.083238    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526338    2.650041   19.565270    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025733    4.591273   19.570769    ( 0.0000,  0.0000,  0.0000)
  68 O      1.351245    0.395751   19.539189    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157697    2.309907   20.644097    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500673    7.021937   19.566322    ( 0.0000,  0.0000,  0.0000)
  71 O      4.027539    8.891213   19.561473    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317823    4.836743   19.539913    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107517    6.765843   20.462106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:29:02  -4.69   +inf  -269.696698    3             
iter:   2  06:30:08  -5.43  -3.60  -269.695203    3             
iter:   3  06:31:14  -5.77  -3.71  -269.694926    3             
iter:   4  06:32:20  -5.88  -3.88  -269.694564    3             
iter:   5  06:33:26  -6.02  -4.07  -269.694359    2             
iter:   6  06:34:32  -6.34  -4.17  -269.694344    3             
iter:   7  06:35:39  -6.38  -4.43  -269.694418    2             
iter:   8  06:36:45  -7.40  -4.42  -269.694385    2             

Converged after 8 iterations.

Dipole moment: (45.816168, -1.774849, 0.171676) |e|*Ang

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

Kinetic:       -613.259959
Potential:     +459.406864
External:        +0.000000
XC:            -126.563978
Entropy (-ST):   -0.521562
Local:          +10.983470
--------------------------
Free energy:   -269.955166
Extrapolated:  -269.694385

Fermi level: -2.18272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45449    0.23451
  0   296     -2.41460    0.22760
  0   297     -2.26723    0.17488
  0   298     -1.92133    0.01706

  1   295     -2.51286    0.24112
  1   296     -2.47655    0.23743
  1   297     -2.36502    0.21523
  1   298     -2.27950    0.18117



Forces in eV/Ang:
  0 Cu    0.00359   -0.01100    0.03179
  1 Cu    0.00383   -0.00122    0.05413
  2 Cu    0.00648    0.00113    0.04949
  3 Cu   -0.00375    0.00097    0.04954
  4 Cu    0.01127   -0.00690   -0.02349
  5 Cu   -0.00433    0.00260   -0.01696
  6 Cu   -0.02832   -0.02236   -0.05753
  7 Cu    0.00263   -0.01919   -0.03784
  8 Cu   -0.00281   -0.00116    0.00518
  9 Cu    0.00079   -0.00386   -0.00388
 10 Cu    0.00876   -0.00647   -0.00770
 11 Cu    0.00753   -0.00099   -0.00035
 12 Cu    0.01778   -0.02578    0.03553
 13 Cu    0.00535   -0.01169   -0.00057
 14 Cu    0.00525   -0.00985   -0.00238
 15 Cu    0.01687   -0.00693   -0.01420
 16 Cu   -0.00567    0.00280    0.05613
 17 Cu    0.00174   -0.00170    0.04328
 18 Cu    0.00228    0.01438    0.02998
 19 Cu   -0.01462    0.00076    0.05131
 20 Cu   -0.01138   -0.03562   -0.01052
 21 Cu    0.00543   -0.01964   -0.01548
 22 Cu   -0.01480    0.00583   -0.07118
 23 Cu    0.00212   -0.00303    0.00180
 24 Cu    0.00187   -0.00718   -0.00522
 25 Cu    0.00190   -0.00883    0.00853
 26 Cu    0.00336   -0.00427   -0.00771
 27 Cu    0.00373   -0.00698    0.00489
 28 Cu    0.00662   -0.01078   -0.01525
 29 Cu    0.00747   -0.01640    0.00640
 30 Cu   -0.00813    0.00036    0.05533
 31 Cu    0.00076   -0.00024    0.04419
 32 Cu   -0.00270   -0.01128   -0.07545
 33 Cu    0.01013   -0.01821   -0.09693
 34 Cu    0.00691   -0.00178   -0.01011
 35 Cu    0.00357   -0.00061   -0.00856
 36 Cu    0.01014   -0.00833   -0.01227
 37 Cu    0.00940   -0.01202   -0.02087
 38 Cu    0.00551    0.00363    0.04987
 39 Cu    0.01441    0.00023    0.05581
 40 Cu   -0.01105   -0.00928   -0.05250
 41 Cu    0.01101   -0.01489   -0.05974
 42 Cu    0.00197   -0.00822   -0.03891
 43 Cu    0.00333   -0.00189    0.00263
 44 Cu    0.00800   -0.00701   -0.00439
 45 Cu    0.00847   -0.01022    0.00575
 46 Cu    0.00576   -0.00871    0.00849
 47 Cu    0.00765   -0.00863   -0.01139
 48 H     0.02128    0.01406    0.07719
 49 H    -0.16863    0.21311   -0.35848
 50 H     0.09832    0.03308    0.14385
 51 H     0.01030    0.01217    0.00224
 52 H     0.01523   -0.01205   -0.00204
 53 H    -0.02032   -0.02837    0.00837
 54 H     0.00406    0.02149   -0.01684
 55 H    -0.03118    0.03380    0.02320
 56 H    -0.01684    0.01932    0.00013
 57 H    -0.01004   -0.00046   -0.00137
 58 H    -0.01158   -0.00400   -0.00131
 59 H    -0.00557    0.00281    0.01161
 60 H    -0.02395   -0.00597    0.00701
 61 H     0.01653    0.02861    0.03136
 62 H     0.03443    0.00339   -0.00343
 63 H    -0.00684    0.00262   -0.00190
 64 H    -0.00497    0.00543    0.00802
 65 H     0.00526    0.00654    0.00868
 66 O     0.00406    0.16924    0.25561
 67 O    -0.02646    0.03163    0.01961
 68 O     0.01711   -0.07045    0.02832
 69 O    -0.02103   -0.05198    0.01869
 70 O     0.00521   -0.01662    0.00004
 71 O     0.03016   -0.00963   -0.01448
 72 O    -0.01491   -0.00698    0.03146
 73 O     0.00263    0.00196    0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154653    1.468251   14.194469    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442067    3.683382   14.186398    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737651    1.468128   14.197284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024327    3.682799   14.203875    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310381    4.385262   16.347131    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015983    2.178784   16.322418    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727322    4.415817   16.269066    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456161    2.180556   16.292197    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732190    5.918814   14.190157    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018017    8.136410   14.192905    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299344    5.897845   14.206597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579885    8.144535   14.185994    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585054    6.635277   16.273739    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293179    8.844573   16.303618    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016967    6.628770   16.308139    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301585    1.458236   14.198036    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583111    3.687021   14.180495    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163382    4.410673   16.268212    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588305    2.182827   16.307883    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159464    5.912748   14.187340    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444977    8.137277   14.179478    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724578    8.858214   16.268113    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440990    6.634678   16.293249    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158077    8.853372   16.259825    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329451    1.794853   19.672215    ( 0.0000,  0.0000,  0.0000)
  49 H      7.281952    2.690130   17.766287    ( 0.0000,  0.0000,  0.0000)
  50 H      6.589366    2.492392   19.967554    ( 0.0000,  0.0000,  0.0000)
  51 H      3.010599    4.639443   19.661533    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170262    4.541269   18.575142    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742681    3.987768   19.682834    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357058    4.875611   18.533742    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732314    1.497313   20.248489    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640945    3.080697   20.277083    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369766    6.178349   19.673428    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368943    7.072373   18.564207    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099389    6.826816   20.114609    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016087    8.995021   19.655877    ( 0.0000,  0.0000,  0.0000)
  61 H      4.171060    8.898529   18.562903    ( 0.0000,  0.0000,  0.0000)
  62 H      0.797971    8.464694   19.692623    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352566    9.364378   18.534599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662732    5.894320   20.073400    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600606    7.616280   20.083373    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526405    2.649503   19.566509    ( 0.0000,  0.0000,  0.0000)
  67 O      4.025830    4.592923   19.570761    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349803    0.394492   19.540519    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157936    2.308704   20.644397    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500396    7.022582   19.565797    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028367    8.891360   19.561555    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317081    4.836048   19.539972    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107218    6.766263   20.462619    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:41:32  -4.57   +inf  -269.698453    3             
iter:   2  06:42:38  -5.10  -3.46  -269.697039    3             
iter:   3  06:43:44  -5.77  -3.62  -269.695500    3             
iter:   4  06:44:50  -5.83  -3.91  -269.695275    3             
iter:   5  06:45:56  -5.86  -4.14  -269.695141    3             
iter:   6  06:47:02  -6.66  -4.40  -269.695094    3             
iter:   7  06:48:08  -6.03  -4.35  -269.695200    2             
iter:   8  06:49:14  -7.57  -4.52  -269.695181    2             

Converged after 8 iterations.

Dipole moment: (45.812946, -1.906582, 0.172618) |e|*Ang

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

Kinetic:       -613.033246
Potential:     +459.243713
External:        +0.000000
XC:            -126.622840
Entropy (-ST):   -0.521594
Local:          +10.977989
--------------------------
Free energy:   -269.955978
Extrapolated:  -269.695181

Fermi level: -2.18414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45593    0.23452
  0   296     -2.41606    0.22761
  0   297     -2.26862    0.17487
  0   298     -1.92288    0.01708

  1   295     -2.51406    0.24110
  1   296     -2.47797    0.23743
  1   297     -2.36618    0.21515
  1   298     -2.28086    0.18114



Forces in eV/Ang:
  0 Cu    0.00305   -0.01164    0.02185
  1 Cu    0.00354   -0.00223    0.04613
  2 Cu    0.00732    0.00067    0.04011
  3 Cu   -0.00383   -0.00012    0.04119
  4 Cu    0.01008   -0.00689   -0.02204
  5 Cu   -0.00641    0.00413   -0.01389
  6 Cu   -0.02725   -0.02265   -0.05616
  7 Cu    0.00336   -0.01824   -0.03742
  8 Cu   -0.00052   -0.00115    0.00034
  9 Cu   -0.00004   -0.00371   -0.00417
 10 Cu    0.00761   -0.00445   -0.00541
 11 Cu    0.00654   -0.00164    0.00108
 12 Cu    0.01608   -0.02635    0.02750
 13 Cu    0.00642   -0.01160   -0.00622
 14 Cu    0.00746   -0.00630   -0.01179
 15 Cu    0.02087   -0.00948   -0.02301
 16 Cu   -0.00560    0.00326    0.04728
 17 Cu    0.00228   -0.00094    0.03306
 18 Cu    0.00178    0.01510    0.02097
 19 Cu   -0.01548    0.00154    0.04083
 20 Cu   -0.01118   -0.03538   -0.01074
 21 Cu    0.00519   -0.02032   -0.01467
 22 Cu   -0.01398    0.00435   -0.06865
 23 Cu    0.00159   -0.00259    0.00285
 24 Cu    0.00118   -0.00728   -0.00275
 25 Cu    0.00196   -0.00996    0.01081
 26 Cu    0.00427   -0.00299   -0.00402
 27 Cu    0.00329   -0.00555   -0.00635
 28 Cu    0.00531   -0.01510   -0.02192
 29 Cu    0.00724   -0.01549   -0.00275
 30 Cu   -0.00843   -0.00022    0.04625
 31 Cu    0.00113   -0.00085    0.03612
 32 Cu   -0.00147   -0.00946   -0.07390
 33 Cu    0.01022   -0.01929   -0.09339
 34 Cu    0.00575   -0.00229   -0.01082
 35 Cu    0.00473   -0.00026   -0.00941
 36 Cu    0.01201   -0.00460   -0.02116
 37 Cu    0.00782   -0.01431   -0.03663
 38 Cu    0.00594    0.00420    0.04069
 39 Cu    0.01477    0.00109    0.04503
 40 Cu   -0.01042   -0.00895   -0.05120
 41 Cu    0.01054   -0.01447   -0.05949
 42 Cu    0.00148   -0.00966   -0.03633
 43 Cu    0.00376   -0.00248    0.00343
 44 Cu    0.00633   -0.00662   -0.00330
 45 Cu    0.00750   -0.01111   -0.00567
 46 Cu    0.00649   -0.00779   -0.00242
 47 Cu    0.00897   -0.01316   -0.01954
 48 H     0.00521    0.01317    0.08372
 49 H    -0.16981    0.21467   -0.35878
 50 H     0.03334    0.00551    0.17561
 51 H    -0.01125    0.01122    0.00474
 52 H     0.01390   -0.00888   -0.00015
 53 H    -0.04354   -0.06342    0.01519
 54 H     0.00252    0.01832   -0.03130
 55 H    -0.04432    0.01648    0.01027
 56 H    -0.01669   -0.00213    0.00784
 57 H    -0.00826   -0.00697   -0.00254
 58 H    -0.00896   -0.00511    0.00710
 59 H    -0.00685    0.00092    0.01460
 60 H    -0.02339   -0.00283    0.00185
 61 H     0.01361    0.02849    0.02107
 62 H     0.01478   -0.00898    0.00151
 63 H    -0.00726    0.00181   -0.00750
 64 H    -0.00396    0.00603    0.00627
 65 H    -0.00037    0.01249    0.00733
 66 O     0.08957    0.18452    0.22049
 67 O    -0.00124    0.02415    0.02108
 68 O     0.04484   -0.04320    0.02549
 69 O    -0.02061   -0.00010    0.02815
 70 O    -0.00183   -0.01971   -0.00365
 71 O     0.02249   -0.01158    0.00009
 72 O     0.01584    0.03786    0.04168
 73 O     0.01224   -0.00383    0.00472

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154112    1.468487   14.195451    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441932    3.683230   14.186289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737652    1.467984   14.197023    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024382    3.682968   14.203640    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310134    4.385456   16.347410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015682    2.178959   16.321783    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727095    4.415458   16.268956    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455886    2.180682   16.291921    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732092    5.918674   14.190561    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018158    8.136488   14.193040    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299486    5.897851   14.206802    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580077    8.144385   14.185746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585040    6.635608   16.274130    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293420    8.845205   16.303135    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017047    6.628825   16.308412    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302048    1.458697   14.198404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583087    3.687025   14.180660    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162978    4.410623   16.268124    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587874    2.183462   16.310544    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159511    5.912654   14.187753    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445080    8.137177   14.179917    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724630    8.858266   16.268625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440710    6.634715   16.294078    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157857    8.853876   16.259897    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331031    1.793802   19.670870    ( 0.0000,  0.0000,  0.0000)
  49 H      7.279686    2.692273   17.767347    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591236    2.492212   19.968039    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011440    4.640113   19.661532    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171143    4.540736   18.575048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742567    3.987445   19.681454    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357656    4.877741   18.533577    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731252    1.497832   20.249070    ( 0.0000,  0.0000,  0.0000)
  56 H      4.643857    3.081778   20.277277    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368672    6.179120   19.673427    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367898    7.072435   18.563456    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098785    6.827366   20.114787    ( 0.0000,  0.0000,  0.0000)
  60 H      3.016702    8.994163   19.656762    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172554    8.900392   18.563582    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799169    8.462161   19.692508    ( 0.0000,  0.0000,  0.0000)
  63 H      1.352941    9.363556   18.535829    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662182    5.894911   20.073671    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601050    7.616799   20.083522    ( 0.0000,  0.0000,  0.0000)
  66 O      7.527110    2.650648   19.567331    ( 0.0000,  0.0000,  0.0000)
  67 O      4.026098    4.594600   19.571084    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348949    0.392783   19.542278    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158896    2.307749   20.644441    ( 0.0000,  0.0000,  0.0000)
  70 O      7.500020    7.022966   19.565199    ( 0.0000,  0.0000,  0.0000)
  71 O      4.029617    8.891475   19.561650    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316770    4.836165   19.540676    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107109    6.766598   20.463135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  06:53:05  -4.41   +inf  -269.699894    3             
iter:   2  06:54:11  -5.21  -3.57  -269.697595    3             
iter:   3  06:55:17  -5.81  -3.65  -269.696511    2             
iter:   4  06:56:23  -5.35  -3.99  -269.695998    2             
iter:   5  06:57:29  -5.79  -4.22  -269.696065    2             
iter:   6  06:58:35  -6.59  -4.31  -269.696049    2             
iter:   7  06:59:41  -6.34  -4.40  -269.695966    2             
iter:   8  07:00:47  -7.08  -4.58  -269.695953    2             
iter:   9  07:01:53  -7.32  -4.68  -269.695921    2             
iter:  10  07:02:59  -7.96  -4.83  -269.695926    2             

Converged after 10 iterations.

Dipole moment: (45.803500, -2.058653, 0.169871) |e|*Ang

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

Kinetic:       -612.897783
Potential:     +459.122368
External:        +0.000000
XC:            -126.620837
Entropy (-ST):   -0.521701
Local:          +10.961176
--------------------------
Free energy:   -269.956777
Extrapolated:  -269.695926

Fermi level: -2.18573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45761    0.23453
  0   296     -2.41763    0.22761
  0   297     -2.27016    0.17485
  0   298     -1.92440    0.01707

  1   295     -2.51550    0.24109
  1   296     -2.47962    0.23743
  1   297     -2.36809    0.21525
  1   298     -2.28233    0.18108



Forces in eV/Ang:
  0 Cu    0.00315   -0.01101    0.02570
  1 Cu    0.00352   -0.00160    0.04840
  2 Cu    0.00680    0.00099    0.04336
  3 Cu   -0.00381    0.00052    0.04384
  4 Cu    0.01045   -0.00677   -0.02461
  5 Cu   -0.00696    0.00332   -0.01380
  6 Cu   -0.02742   -0.02257   -0.05809
  7 Cu    0.00384   -0.01851   -0.03774
  8 Cu    0.00070   -0.00247   -0.00191
  9 Cu    0.00130   -0.00312   -0.00443
 10 Cu    0.00825   -0.00540   -0.00487
 11 Cu    0.00600   -0.00190    0.00093
 12 Cu    0.01626   -0.02553    0.02859
 13 Cu    0.00564   -0.01268   -0.00514
 14 Cu    0.00642   -0.00406   -0.00825
 15 Cu    0.02011   -0.01016   -0.01886
 16 Cu   -0.00552    0.00287    0.05023
 17 Cu    0.00215   -0.00140    0.03689
 18 Cu    0.00194    0.01439    0.02414
 19 Cu   -0.01483    0.00108    0.04485
 20 Cu   -0.01148   -0.03598   -0.01158
 21 Cu    0.00502   -0.01914   -0.01558
 22 Cu   -0.01382    0.00557   -0.07034
 23 Cu    0.00268   -0.00058    0.00112
 24 Cu    0.00063   -0.00741   -0.00383
 25 Cu    0.00069   -0.00847    0.00967
 26 Cu    0.00307   -0.00255   -0.00390
 27 Cu    0.00236   -0.00578   -0.00652
 28 Cu    0.00375   -0.01680   -0.02068
 29 Cu    0.00651   -0.01466   -0.00363
 30 Cu   -0.00801    0.00017    0.04906
 31 Cu    0.00111   -0.00053    0.03844
 32 Cu   -0.00137   -0.00969   -0.07467
 33 Cu    0.00990   -0.01965   -0.09587
 34 Cu    0.00340   -0.00456   -0.01158
 35 Cu    0.00347   -0.00023   -0.00796
 36 Cu    0.01346   -0.00326   -0.01388
 37 Cu    0.01042   -0.01807   -0.04871
 38 Cu    0.00571    0.00373    0.04403
 39 Cu    0.01423    0.00063    0.04958
 40 Cu   -0.00961   -0.00986   -0.05222
 41 Cu    0.01039   -0.01484   -0.05894
 42 Cu    0.00161   -0.00836   -0.03804
 43 Cu    0.00388   -0.00090    0.00077
 44 Cu    0.00711   -0.00627   -0.00527
 45 Cu    0.00767   -0.01085   -0.00808
 46 Cu    0.00789   -0.00779   -0.00210
 47 Cu    0.00950   -0.01314   -0.01577
 48 H    -0.03738    0.07717    0.08195
 49 H    -0.17004    0.21613   -0.35717
 50 H     0.00713   -0.00238    0.18709
 51 H    -0.03363    0.01023    0.00724
 52 H     0.00865   -0.00398    0.02245
 53 H    -0.04438   -0.06358    0.01944
 54 H     0.00004    0.01276    0.00614
 55 H    -0.05008    0.00198   -0.00013
 56 H    -0.01432   -0.02272    0.01758
 57 H     0.00221   -0.02451   -0.00218
 58 H    -0.00505   -0.00682    0.01567
 59 H    -0.00110   -0.00244    0.01528
 60 H    -0.00188   -0.00201   -0.00470
 61 H     0.01132    0.02554    0.00338
 62 H    -0.00904   -0.02637    0.00917
 63 H    -0.00678    0.00041    0.01141
 64 H    -0.00190    0.00410    0.00461
 65 H    -0.00178    0.01269    0.00814
 66 O     0.16799    0.10820    0.20994
 67 O     0.02856    0.01318   -0.00615
 68 O     0.06547   -0.00305   -0.00668
 69 O    -0.02261    0.04352    0.03020
 70 O    -0.01480   -0.00233   -0.01257
 71 O    -0.01266   -0.01056    0.02562
 72 O     0.02638    0.04582   -0.00196
 73 O     0.00678   -0.00142    0.00661

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153518    1.468736   14.196478    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441782    3.683074   14.186166    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737669    1.467800   14.196744    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024432    3.683167   14.203372    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309812    4.385755   16.347710    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015358    2.179107   16.321019    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726876    4.415142   16.268864    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455601    2.180768   16.291560    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731995    5.918587   14.191030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018283    8.136525   14.193181    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299588    5.897878   14.207076    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580295    8.144247   14.185519    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584970    6.635955   16.274546    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293699    8.845865   16.302525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017123    6.628853   16.308697    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302595    1.459186   14.198742    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583069    3.686980   14.180913    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162624    4.410626   16.267988    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587276    2.184225   16.313724    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159604    5.912591   14.188196    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445230    8.137035   14.180376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724733    8.858299   16.269153    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440476    6.634712   16.295003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157626    8.854463   16.259992    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331745    1.793051   19.668784    ( 0.0000,  0.0000,  0.0000)
  49 H      7.276632    2.694702   17.768347    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591802    2.491012   19.969304    ( 0.0000,  0.0000,  0.0000)
  51 H      3.011904    4.640872   19.661652    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172265    4.540205   18.575213    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742047    3.986300   19.679986    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358402    4.880339   18.533259    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729632    1.498391   20.249716    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647001    3.082588   20.277844    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367488    6.179654   19.673322    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366732    7.072456   18.562823    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098118    6.827923   20.115122    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017490    8.993357   19.657607    ( 0.0000,  0.0000,  0.0000)
  61 H      4.174252    8.902736   18.564199    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799932    8.459168   19.692603    ( 0.0000,  0.0000,  0.0000)
  63 H      1.353524    9.362444   18.537190    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661604    5.895629   20.073882    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601424    7.617611   20.083714    ( 0.0000,  0.0000,  0.0000)
  66 O      7.530150    2.652228   19.567665    ( 0.0000,  0.0000,  0.0000)
  67 O      4.027197    4.596230   19.571253    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349065    0.391272   19.543998    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160756    2.307863   20.644136    ( 0.0000,  0.0000,  0.0000)
  70 O      7.499230    7.023463   19.564282    ( 0.0000,  0.0000,  0.0000)
  71 O      4.030737    8.891597   19.562305    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317116    4.837327   19.541250    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107083    6.766926   20.463738    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:04:44  -4.76   +inf  -269.697683    3             
iter:   2  07:05:50  -5.96  -3.87  -269.697504    3             
iter:   3  07:06:56  -6.34  -3.90  -269.697343    2             
iter:   4  07:08:02  -5.89  -3.98  -269.697246    3             
iter:   5  07:09:08  -6.41  -4.08  -269.697217    2             
iter:   6  07:10:14  -6.50  -4.29  -269.697189    2             
iter:   7  07:11:20  -6.67  -4.47  -269.697130    2             
iter:   8  07:12:26  -7.20  -4.52  -269.697128    2             
iter:   9  07:13:32  -7.07  -4.69  -269.697156    2             
iter:  10  07:14:38  -8.35  -4.96  -269.697150    2             

Converged after 10 iterations.

Dipole moment: (45.762806, -2.230060, 0.168672) |e|*Ang

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

Kinetic:       -613.324488
Potential:     +459.459509
External:        +0.000000
XC:            -126.526888
Entropy (-ST):   -0.521702
Local:          +10.955568
--------------------------
Free energy:   -269.958001
Extrapolated:  -269.697150

Fermi level: -2.18651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45845    0.23454
  0   296     -2.41834    0.22760
  0   297     -2.27084    0.17479
  0   298     -1.92539    0.01710

  1   295     -2.51613    0.24107
  1   296     -2.48044    0.23744
  1   297     -2.36913    0.21533
  1   298     -2.28312    0.18108



Forces in eV/Ang:
  0 Cu    0.00308   -0.01097    0.02681
  1 Cu    0.00347   -0.00156    0.04898
  2 Cu    0.00682    0.00099    0.04432
  3 Cu   -0.00385    0.00055    0.04443
  4 Cu    0.01018   -0.00675   -0.02528
  5 Cu   -0.00810    0.00305   -0.01153
  6 Cu   -0.02692   -0.02261   -0.05818
  7 Cu    0.00441   -0.01873   -0.03713
  8 Cu    0.00268   -0.00340   -0.00408
  9 Cu    0.00200   -0.00265   -0.00377
 10 Cu    0.00776   -0.00540   -0.00335
 11 Cu    0.00489   -0.00245    0.00164
 12 Cu    0.01676   -0.02653    0.03049
 13 Cu    0.00582   -0.01296   -0.00077
 14 Cu    0.00571   -0.00228   -0.00693
 15 Cu    0.02040   -0.01070   -0.01658
 16 Cu   -0.00548    0.00286    0.05085
 17 Cu    0.00225   -0.00144    0.03780
 18 Cu    0.00192    0.01433    0.02492
 19 Cu   -0.01488    0.00108    0.04574
 20 Cu   -0.01167   -0.03621   -0.01133
 21 Cu    0.00478   -0.01823   -0.01512
 22 Cu   -0.01353    0.00584   -0.06915
 23 Cu    0.00286    0.00054   -0.00009
 24 Cu    0.00003   -0.00698   -0.00422
 25 Cu    0.00036   -0.00802    0.00896
 26 Cu    0.00291   -0.00183   -0.00277
 27 Cu    0.00287   -0.00577   -0.00754
 28 Cu    0.00239   -0.01868   -0.01706
 29 Cu    0.00531   -0.01336   -0.00346
 30 Cu   -0.00797    0.00020    0.04994
 31 Cu    0.00121   -0.00052    0.03914
 32 Cu   -0.00080   -0.00937   -0.07368
 33 Cu    0.00955   -0.02042   -0.09502
 34 Cu    0.00127   -0.00662   -0.01203
 35 Cu    0.00353   -0.00008   -0.00698
 36 Cu    0.01501   -0.00231   -0.01042
 37 Cu    0.01387   -0.02344   -0.06645
 38 Cu    0.00569    0.00368    0.04477
 39 Cu    0.01419    0.00067    0.05056
 40 Cu   -0.00877   -0.01021   -0.05125
 41 Cu    0.01018   -0.01482   -0.05729
 42 Cu    0.00167   -0.00777   -0.03700
 43 Cu    0.00396   -0.00011   -0.00064
 44 Cu    0.00646   -0.00520   -0.00593
 45 Cu    0.00680   -0.01062   -0.00783
 46 Cu    0.00871   -0.00656   -0.00337
 47 Cu    0.01059   -0.01450   -0.01296
 48 H    -0.03598    0.09787    0.08225
 49 H    -0.17211    0.21990   -0.35097
 50 H     0.07652    0.02252    0.15446
 51 H    -0.01918    0.01014    0.00577
 52 H     0.00764   -0.00010    0.02825
 53 H    -0.01472   -0.02254    0.01734
 54 H    -0.00065    0.01096    0.04221
 55 H    -0.03164    0.02097    0.00944
 56 H    -0.02522   -0.00582    0.01153
 57 H     0.00777   -0.03138   -0.00327
 58 H    -0.00490   -0.00693    0.00771
 59 H     0.00655   -0.00492    0.01348
 60 H     0.00397   -0.00207   -0.00775
 61 H     0.00881    0.02344    0.00777
 62 H    -0.00327   -0.00852    0.00968
 63 H    -0.00474   -0.00081    0.02458
 64 H     0.00062    0.00007    0.00216
 65 H     0.00102    0.00730    0.01171
 66 O     0.07262    0.06709    0.25023
 67 O     0.00442    0.00818   -0.00792
 68 O     0.05574   -0.01843   -0.02668
 69 O    -0.02297    0.00464    0.02251
 70 O    -0.01215    0.00026    0.00170
 71 O    -0.02107   -0.00372    0.02038
 72 O    -0.00143    0.00085   -0.03508
 73 O    -0.00604    0.01104    0.00695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152906    1.468980   14.197521    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441641    3.682918   14.186040    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737709    1.467560   14.196476    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024458    3.683383   14.203086    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309412    4.386180   16.348047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015021    2.179202   16.320186    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726673    4.414899   16.268844    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455322    2.180788   16.291125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731903    5.918577   14.191555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018378    8.136515   14.193328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299636    5.897942   14.207414    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580541    8.144133   14.185346    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584857    6.636309   16.274981    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294008    8.846505   16.301832    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017173    6.628872   16.309020    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303213    1.459661   14.199034    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583063    3.686868   14.181312    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162393    4.410715   16.267849    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586542    2.185010   16.317164    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159750    5.912589   14.188643    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445424    8.136867   14.180853    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724896    8.858300   16.269721    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440326    6.634683   16.296026    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157415    8.855121   16.260164    ( 0.0000,  0.0000,  0.0000)
  48 H      0.331291    1.793254   19.665629    ( 0.0000,  0.0000,  0.0000)
  49 H      7.272510    2.697453   17.769329    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592361    2.489192   19.970683    ( 0.0000,  0.0000,  0.0000)
  51 H      3.012270    4.641707   19.661884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.173682    4.539705   18.575870    ( 0.0000,  0.0000,  0.0000)
  53 H      0.741799    3.985204   19.678333    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359329    4.883471   18.533638    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727813    1.499455   20.250699    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650173    3.083485   20.278717    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366328    6.179731   19.673063    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365422    7.072427   18.562140    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097577    6.828423   20.115581    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018622    8.992644   19.658344    ( 0.0000,  0.0000,  0.0000)
  61 H      4.176163    8.905643   18.564907    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800312    8.456161   19.692971    ( 0.0000,  0.0000,  0.0000)
  63 H      1.354477    9.360905   18.538969    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661061    5.896396   20.073961    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601784    7.618629   20.084043    ( 0.0000,  0.0000,  0.0000)
  66 O      7.533490    2.653370   19.568395    ( 0.0000,  0.0000,  0.0000)
  67 O      4.028684    4.597636   19.571226    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350092    0.389679   19.545134    ( 0.0000,  0.0000,  0.0000)
  69 O      5.163753    2.308267   20.643121    ( 0.0000,  0.0000,  0.0000)
  70 O      7.498011    7.024148   19.563341    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031496    8.891916   19.563525    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317577    4.838613   19.540855    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106846    6.767547   20.464440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:17:21  -4.65   +inf  -269.698407    3             
iter:   2  07:18:27  -6.04  -3.92  -269.698270    2             
iter:   3  07:19:33  -5.74  -3.97  -269.698419    3             
iter:   4  07:20:39  -5.93  -3.90  -269.698349    3             
iter:   5  07:21:45  -6.08  -4.15  -269.698138    2             
iter:   6  07:22:51  -6.49  -4.32  -269.698124    2             
iter:   7  07:23:57  -6.92  -4.54  -269.698088    2             
iter:   8  07:25:03  -7.82  -4.61  -269.698079    2             

Converged after 8 iterations.

Dipole moment: (45.708351, -2.438810, 0.170330) |e|*Ang

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

Kinetic:       -613.245022
Potential:     +459.358666
External:        +0.000000
XC:            -126.508488
Entropy (-ST):   -0.521759
Local:          +10.957644
--------------------------
Free energy:   -269.958959
Extrapolated:  -269.698079

Fermi level: -2.18517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45716    0.23455
  0   296     -2.41688    0.22757
  0   297     -2.26948    0.17478
  0   298     -1.92424    0.01714

  1   295     -2.51451    0.24105
  1   296     -2.47910    0.23744
  1   297     -2.36814    0.21543
  1   298     -2.28171    0.18106



Forces in eV/Ang:
  0 Cu    0.00356   -0.01100    0.02654
  1 Cu    0.00354   -0.00217    0.04934
  2 Cu    0.00659    0.00059    0.04373
  3 Cu   -0.00344    0.00006    0.04383
  4 Cu    0.01077   -0.00706   -0.02482
  5 Cu   -0.00909    0.00330   -0.00839
  6 Cu   -0.02711   -0.02307   -0.05694
  7 Cu    0.00583   -0.01868   -0.03619
  8 Cu    0.00444   -0.00422   -0.00872
  9 Cu    0.00347   -0.00191   -0.00424
 10 Cu    0.00886   -0.00362   -0.00382
 11 Cu    0.00458   -0.00315    0.00202
 12 Cu    0.01806   -0.02909    0.02725
 13 Cu    0.00640   -0.01163    0.00009
 14 Cu    0.00612   -0.00180   -0.01185
 15 Cu    0.02326   -0.00888   -0.01805
 16 Cu   -0.00573    0.00294    0.05063
 17 Cu    0.00213   -0.00076    0.03732
 18 Cu    0.00217    0.01435    0.02460
 19 Cu   -0.01477    0.00180    0.04520
 20 Cu   -0.01184   -0.03585   -0.01049
 21 Cu    0.00498   -0.01766   -0.01369
 22 Cu   -0.01406    0.00600   -0.06617
 23 Cu    0.00420   -0.00002   -0.00272
 24 Cu    0.00148   -0.00627   -0.00628
 25 Cu    0.00092   -0.00879    0.00776
 26 Cu    0.00165   -0.00197   -0.00294
 27 Cu    0.00326   -0.00648   -0.01526
 28 Cu    0.00061   -0.02168   -0.01756
 29 Cu    0.00600   -0.01277   -0.00790
 30 Cu   -0.00820    0.00012    0.04986
 31 Cu    0.00068   -0.00117    0.03881
 32 Cu   -0.00122   -0.00927   -0.07237
 33 Cu    0.00904   -0.02154   -0.09286
 34 Cu   -0.00249   -0.00838   -0.01429
 35 Cu    0.00214    0.00189   -0.00784
 36 Cu    0.01547   -0.00162   -0.01502
 37 Cu    0.01672   -0.02725   -0.08829
 38 Cu    0.00571    0.00395    0.04388
 39 Cu    0.01419    0.00120    0.04958
 40 Cu   -0.00901   -0.01004   -0.04973
 41 Cu    0.01107   -0.01449   -0.05595
 42 Cu    0.00217   -0.00773   -0.03490
 43 Cu    0.00205    0.00007   -0.00230
 44 Cu    0.00462   -0.00409   -0.00835
 45 Cu    0.00696   -0.01009   -0.01096
 46 Cu    0.00815   -0.00597   -0.01021
 47 Cu    0.01053   -0.01864   -0.01755
 48 H     0.00624    0.05803    0.08743
 49 H    -0.17589    0.22502   -0.34777
 50 H     0.14638    0.05029    0.12193
 51 H     0.01337    0.01020    0.00128
 52 H     0.01139    0.00117    0.00858
 53 H     0.01586    0.01798    0.01171
 54 H     0.00102    0.01246    0.02048
 55 H    -0.01247    0.03677    0.02016
 56 H    -0.02965    0.01377    0.00606
 57 H     0.00049   -0.01876   -0.00601
 58 H    -0.00768   -0.00551   -0.00334
 59 H     0.00795   -0.00470    0.01296
 60 H    -0.01615   -0.00138   -0.00638
 61 H     0.00548    0.02336    0.03189
 62 H     0.02093    0.03045    0.00457
 63 H    -0.00142   -0.00118    0.00439
 64 H     0.00411    0.00201    0.00246
 65 H     0.00153    0.00519    0.01406
 66 O    -0.04334    0.08989    0.28373
 67 O    -0.04054    0.00527    0.02434
 68 O     0.02698   -0.05859    0.00037
 69 O    -0.03389   -0.02662    0.01928
 70 O     0.00604   -0.01857    0.02395
 71 O     0.00470    0.00309   -0.00669
 72 O    -0.02692   -0.03804    0.00476
 73 O    -0.00999    0.01081    0.00555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152324    1.469197   14.198457    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441569    3.682782   14.185891    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737821    1.467290   14.196201    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024455    3.683592   14.202785    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308956    4.386705   16.348292    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014704    2.179257   16.319282    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726518    4.414725   16.268791    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455141    2.180772   16.290543    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731856    5.918628   14.192082    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018491    8.136465   14.193433    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299643    5.898026   14.207783    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580791    8.144030   14.185232    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584724    6.636649   16.275237    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294320    8.847029   16.301020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017218    6.628899   16.309284    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303822    1.460069   14.199206    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583040    3.686729   14.181875    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162342    4.410918   16.267545    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585710    2.185711   16.320312    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159903    5.912666   14.189045    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445623    8.136697   14.181296    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725149    8.858262   16.270269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440271    6.634634   16.296989    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157241    8.855738   16.260285    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330520    1.793455   19.661255    ( 0.0000,  0.0000,  0.0000)
  49 H      7.266951    2.700613   17.770307    ( 0.0000,  0.0000,  0.0000)
  50 H      6.594725    2.487410   19.971273    ( 0.0000,  0.0000,  0.0000)
  51 H      3.013448    4.642585   19.662114    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175589    4.539176   18.576579    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742750    3.985326   19.676264    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360545    4.887291   18.534205    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726346    1.501539   20.252335    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653296    3.085034   20.279731    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364979    6.179646   19.672548    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363867    7.072385   18.561097    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097245    6.828857   20.116140    ( 0.0000,  0.0000,  0.0000)
  60 H      3.019571    8.992103   19.659013    ( 0.0000,  0.0000,  0.0000)
  61 H      4.178265    8.909264   18.566444    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800926    8.454364   19.693515    ( 0.0000,  0.0000,  0.0000)
  63 H      1.356047    9.358786   18.540585    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660669    5.897267   20.073896    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602145    7.619809   20.084596    ( 0.0000,  0.0000,  0.0000)
  66 O      7.533599    2.654764   19.570397    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029317    4.598635   19.571944    ( 0.0000,  0.0000,  0.0000)
  68 O      1.351347    0.386930   19.546276    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167824    2.308067   20.641172    ( 0.0000,  0.0000,  0.0000)
  70 O      7.496813    7.024498   19.563013    ( 0.0000,  0.0000,  0.0000)
  71 O      4.032553    8.892685   19.564696    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317471    4.838933   19.540460    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106269    6.768493   20.465192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:30:42  -4.46   +inf  -269.704447    3             
iter:   2  07:31:48  -4.79  -3.34  -269.702399    3             
iter:   3  07:32:54  -5.53  -3.46  -269.699874    2             
iter:   4  07:34:00  -5.99  -3.86  -269.699611    3             
iter:   5  07:35:06  -6.00  -4.12  -269.699476    2             
iter:   6  07:36:12  -6.69  -4.05  -269.699420    2             
iter:   7  07:37:18  -6.12  -4.35  -269.699538    2             
iter:   8  07:38:24  -7.48  -4.48  -269.699535    2             

Converged after 8 iterations.

Dipole moment: (45.700573, -2.724245, 0.166611) |e|*Ang

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

Kinetic:       -613.620993
Potential:     +459.710808
External:        +0.000000
XC:            -126.500606
Entropy (-ST):   -0.521674
Local:          +10.972093
--------------------------
Free energy:   -269.960372
Extrapolated:  -269.699535

Fermi level: -2.18686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45868    0.23452
  0   296     -2.41845    0.22755
  0   297     -2.27083    0.17460
  0   298     -1.92638    0.01721

  1   295     -2.51611    0.24104
  1   296     -2.48075    0.23743
  1   297     -2.37025    0.21556
  1   298     -2.28356    0.18113



Forces in eV/Ang:
  0 Cu    0.00321   -0.01075    0.03088
  1 Cu    0.00338   -0.00114    0.05193
  2 Cu    0.00681    0.00134    0.04830
  3 Cu   -0.00393    0.00099    0.04771
  4 Cu    0.00972   -0.00667   -0.02471
  5 Cu   -0.01081    0.00281   -0.00418
  6 Cu   -0.02473   -0.02171   -0.05465
  7 Cu    0.00557   -0.01896   -0.03359
  8 Cu    0.00635   -0.00442   -0.00940
  9 Cu    0.00302   -0.00102   -0.00328
 10 Cu    0.00722   -0.00528   -0.00142
 11 Cu    0.00447   -0.00287    0.00241
 12 Cu    0.02025   -0.03100    0.03637
 13 Cu    0.00512   -0.01264    0.01030
 14 Cu    0.00287   -0.00017    0.00196
 15 Cu    0.01893   -0.00887   -0.00291
 16 Cu   -0.00558    0.00273    0.05465
 17 Cu    0.00225   -0.00209    0.04186
 18 Cu    0.00220    0.01411    0.02833
 19 Cu   -0.01496    0.00067    0.04944
 20 Cu   -0.01224   -0.03773   -0.00804
 21 Cu    0.00502   -0.01622   -0.01123
 22 Cu   -0.01348    0.00522   -0.06282
 23 Cu    0.00354    0.00148   -0.00426
 24 Cu   -0.00136   -0.00578   -0.00566
 25 Cu    0.00067   -0.00947    0.00501
 26 Cu    0.00250   -0.00138   -0.00351
 27 Cu    0.00519   -0.00598   -0.00222
 28 Cu   -0.00095   -0.02185   -0.00535
 29 Cu    0.00223   -0.01084    0.00294
 30 Cu   -0.00806    0.00059    0.05311
 31 Cu    0.00132   -0.00012    0.04317
 32 Cu    0.00100   -0.00790   -0.06938
 33 Cu    0.00760   -0.02170   -0.09019
 34 Cu   -0.00404   -0.00939   -0.01330
 35 Cu    0.00269    0.00212   -0.00861
 36 Cu    0.01712   -0.00499   -0.00460
 37 Cu    0.02535   -0.03045   -0.08713
 38 Cu    0.00551    0.00338    0.04901
 39 Cu    0.01425    0.00041    0.05485
 40 Cu   -0.00684   -0.01116   -0.04666
 41 Cu    0.00977   -0.01548   -0.05119
 42 Cu    0.00168   -0.00645   -0.03228
 43 Cu    0.00281   -0.00036   -0.00476
 44 Cu    0.00531   -0.00281   -0.00831
 45 Cu    0.00478   -0.00993   -0.00291
 46 Cu    0.01027   -0.00370   -0.00347
 47 Cu    0.01265   -0.01645   -0.00608
 48 H     0.01260    0.06781    0.08963
 49 H    -0.17645    0.22674   -0.35014
 50 H     0.08720    0.05248    0.14111
 51 H    -0.00362    0.00948    0.00004
 52 H     0.00706    0.00330    0.01888
 53 H     0.00578    0.00587    0.01380
 54 H     0.00065    0.00800   -0.00452
 55 H    -0.01717    0.00711    0.00842
 56 H    -0.01124   -0.00737    0.01905
 57 H    -0.00463   -0.01154   -0.00594
 58 H    -0.00535   -0.00567    0.02196
 59 H     0.00169   -0.00328    0.01445
 60 H    -0.01936   -0.00192   -0.00740
 61 H     0.00466    0.02081    0.02911
 62 H     0.00986    0.01633    0.00741
 63 H     0.00092   -0.00194   -0.01087
 64 H     0.00671    0.00940    0.00624
 65 H    -0.00158    0.00802    0.01110
 66 O     0.04318    0.07563    0.23083
 67 O    -0.01879   -0.00029    0.00471
 68 O     0.02736   -0.01513   -0.00124
 69 O    -0.08142    0.03004    0.03861
 70 O     0.01042   -0.03166   -0.00827
 71 O    -0.00136    0.00279   -0.01173
 72 O    -0.01215   -0.01759    0.02443
 73 O    -0.00068   -0.00627   -0.00262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151860    1.469368   14.199227    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441590    3.682693   14.185727    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737981    1.466900   14.195988    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024424    3.683786   14.202467    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308530    4.387273   16.348710    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014392    2.179211   16.318641    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726331    4.414662   16.269198    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.454962    2.180699   16.290287    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731844    5.918793   14.192573    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018542    8.136372   14.193515    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299597    5.898111   14.208080    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581085    8.143944   14.185157    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584668    6.636988   16.275734    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294596    8.847374   16.300476    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017138    6.629007   16.309874    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304372    1.460343   14.199255    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583024    3.686568   14.182623    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162600    4.411138   16.267363    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585063    2.186157   16.322986    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160095    5.912823   14.189302    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445863    8.136569   14.181708    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725453    8.858155   16.271091    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440424    6.634635   16.298125    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157215    8.856347   16.260722    ( 0.0000,  0.0000,  0.0000)
  48 H      0.329391    1.794092   19.655541    ( 0.0000,  0.0000,  0.0000)
  49 H      7.259383    2.704440   17.770872    ( 0.0000,  0.0000,  0.0000)
  50 H      6.597076    2.485741   19.971754    ( 0.0000,  0.0000,  0.0000)
  51 H      3.014983    4.643427   19.662295    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177993    4.538534   18.577780    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744792    3.986493   19.673719    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362143    4.891828   18.534141    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725203    1.503814   20.254222    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657105    3.086578   20.281244    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363223    6.179602   19.671727    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362088    7.072333   18.560515    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096989    6.829248   20.116828    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020158    8.991806   19.659583    ( 0.0000,  0.0000,  0.0000)
  61 H      4.180621    8.913768   18.568961    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801436    8.453672   19.694360    ( 0.0000,  0.0000,  0.0000)
  63 H      1.358554    9.355844   18.541373    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660571    5.898509   20.073804    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602403    7.621262   20.085331    ( 0.0000,  0.0000,  0.0000)
  66 O      7.532542    2.656065   19.572035    ( 0.0000,  0.0000,  0.0000)
  67 O      4.029654    4.598858   19.572944    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352892    0.384379   19.547271    ( 0.0000,  0.0000,  0.0000)
  69 O      5.171497    2.309087   20.638899    ( 0.0000,  0.0000,  0.0000)
  70 O      7.495781    7.023973   19.562331    ( 0.0000,  0.0000,  0.0000)
  71 O      4.033746    8.894022   19.565700    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317212    4.838784   19.540754    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105629    6.769221   20.465696    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:42:23  -4.28   +inf  -269.704022    3             
iter:   2  07:43:29  -5.21  -3.43  -269.701859    3             
iter:   3  07:44:35  -5.64  -3.68  -269.701164    3             
iter:   4  07:45:41  -5.85  -3.71  -269.700865    3             
iter:   5  07:46:47  -5.65  -3.97  -269.700637    3             
iter:   6  07:47:53  -6.39  -4.17  -269.700601    3             
iter:   7  07:48:59  -5.79  -4.24  -269.700717    3             
iter:   8  07:50:06  -7.53  -4.44  -269.700665    2             

Converged after 8 iterations.

Dipole moment: (45.689151, -3.067326, 0.167167) |e|*Ang

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

Kinetic:       -613.172055
Potential:     +459.353505
External:        +0.000000
XC:            -126.606651
Entropy (-ST):   -0.521781
Local:          +10.985427
--------------------------
Free energy:   -269.961556
Extrapolated:  -269.700665

Fermi level: -2.18720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45909    0.23453
  0   296     -2.41862    0.22751
  0   297     -2.27123    0.17463
  0   298     -1.92686    0.01723

  1   295     -2.51629    0.24103
  1   296     -2.48103    0.23743
  1   297     -2.37075    0.21560
  1   298     -2.28385    0.18110



Forces in eV/Ang:
  0 Cu    0.00373   -0.01134    0.02803
  1 Cu    0.00296   -0.00275    0.05176
  2 Cu    0.00666   -0.00045    0.04453
  3 Cu   -0.00277   -0.00017    0.04445
  4 Cu    0.01090   -0.00752   -0.02469
  5 Cu   -0.01058    0.00384   -0.00316
  6 Cu   -0.02701   -0.02322   -0.05458
  7 Cu    0.00747   -0.01864   -0.03541
  8 Cu    0.00811   -0.00524   -0.01140
  9 Cu    0.00630   -0.00165   -0.00269
 10 Cu    0.00969    0.00045   -0.00058
 11 Cu    0.00256   -0.00486    0.00574
 12 Cu    0.02108   -0.03530    0.03821
 13 Cu    0.00880   -0.00777    0.01022
 14 Cu    0.00934   -0.00128   -0.00462
 15 Cu    0.02499   -0.00791   -0.00778
 16 Cu   -0.00614    0.00326    0.05182
 17 Cu    0.00273    0.00017    0.03823
 18 Cu    0.00192    0.01449    0.02581
 19 Cu   -0.01523    0.00267    0.04574
 20 Cu   -0.01143   -0.03527   -0.00946
 21 Cu    0.00453   -0.01694   -0.01216
 22 Cu   -0.01412    0.00569   -0.06075
 23 Cu    0.00503   -0.00314   -0.00473
 24 Cu    0.00384   -0.00317   -0.00523
 25 Cu    0.00348   -0.01022    0.00836
 26 Cu    0.00016   -0.00256   -0.00136
 27 Cu    0.00398   -0.00631   -0.00993
 28 Cu    0.00013   -0.02610   -0.00642
 29 Cu    0.00940   -0.01256   -0.00041
 30 Cu   -0.00844   -0.00035    0.05169
 31 Cu    0.00052   -0.00183    0.04033
 32 Cu   -0.00113   -0.00955   -0.07107
 33 Cu    0.00856   -0.02250   -0.08884
 34 Cu   -0.00986   -0.01088   -0.01368
 35 Cu    0.00100    0.00634   -0.01043
 36 Cu    0.01266   -0.00070   -0.00438
 37 Cu    0.02184   -0.02859   -0.09035
 38 Cu    0.00639    0.00465    0.04421
 39 Cu    0.01410    0.00172    0.04963
 40 Cu   -0.00902   -0.00981   -0.04761
 41 Cu    0.01167   -0.01401   -0.05411
 42 Cu    0.00292   -0.00795   -0.03164
 43 Cu   -0.00132   -0.00064   -0.00233
 44 Cu    0.00115   -0.00154   -0.00822
 45 Cu    0.00416   -0.00863   -0.01119
 46 Cu    0.00456   -0.00327   -0.00750
 47 Cu    0.00983   -0.02346   -0.00881
 48 H     0.01254    0.07545    0.09238
 49 H    -0.18127    0.23024   -0.35553
 50 H     0.00511    0.04606    0.17078
 51 H    -0.03816    0.00781   -0.00025
 52 H     0.00159    0.00354    0.02593
 53 H    -0.03350   -0.04604    0.02287
 54 H    -0.00219    0.00036    0.02004
 55 H    -0.01799   -0.00709    0.00161
 56 H    -0.02919    0.02156    0.00543
 57 H     0.00612   -0.02911   -0.00261
 58 H    -0.00534   -0.00592    0.02105
 59 H    -0.00383   -0.00256    0.01518
 60 H    -0.00942   -0.00313   -0.00875
 61 H     0.01142    0.02136   -0.01143
 62 H    -0.00646   -0.01055    0.01162
 63 H     0.00303   -0.00658   -0.00657
 64 H     0.00088    0.00400    0.00533
 65 H    -0.00227    0.00685    0.00843
 66 O     0.14658    0.05887    0.18011
 67 O     0.02009    0.00589   -0.01040
 68 O     0.04038    0.02785   -0.02336
 69 O    -0.08374    0.00343    0.08455
 70 O    -0.00454   -0.01236   -0.00334
 71 O    -0.02030    0.00460    0.03471
 72 O     0.03744    0.05293   -0.02206
 73 O     0.01292    0.00258   -0.00212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151633    1.469438   14.199694    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.441881    3.682622   14.185545    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738305    1.466571   14.195866    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024289    3.683870   14.202242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308202    4.387686   16.349373    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014276    2.179244   16.318309    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726377    4.414657   16.269881    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455056    2.180584   16.290203    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731938    5.918892   14.193027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018745    8.136328   14.193594    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299614    5.898174   14.208410    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581352    8.143815   14.185192    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584691    6.637326   16.276193    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294887    8.847323   16.300212    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017214    6.629156   16.310714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304608    1.460377   14.199141    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582960    3.686569   14.183513    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163042    4.411537   16.267313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584500    2.186341   16.324700    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160180    5.913054   14.189480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445990    8.136540   14.182099    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725803    8.858005   16.271914    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440599    6.634707   16.299299    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157275    8.856618   16.261405    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327643    1.795683   19.648602    ( 0.0000,  0.0000,  0.0000)
  49 H      7.249125    2.709301   17.770598    ( 0.0000,  0.0000,  0.0000)
  50 H      6.595960    2.483935   19.973486    ( 0.0000,  0.0000,  0.0000)
  51 H      3.015500    4.644065   19.662404    ( 0.0000,  0.0000,  0.0000)
  52 H      4.180786    4.537585   18.579907    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746463    3.986765   19.670918    ( 0.0000,  0.0000,  0.0000)
  54 H      1.364116    4.896908   18.534332    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724545    1.505751   20.255914    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661152    3.089181   20.282590    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361441    6.178900   19.670706    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360052    7.072277   18.560443    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096649    6.829606   20.117628    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020694    8.991809   19.660012    ( 0.0000,  0.0000,  0.0000)
  61 H      4.183574    8.919411   18.571065    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801172    8.453277   19.695675    ( 0.0000,  0.0000,  0.0000)
  63 H      1.362309    9.351691   18.541263    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660602    5.899932   20.073662    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602525    7.622948   20.086186    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534091    2.656478   19.570988    ( 0.0000,  0.0000,  0.0000)
  67 O      4.031222    4.598327   19.573692    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355257    0.383872   19.547140    ( 0.0000,  0.0000,  0.0000)
  69 O      5.174465    2.310357   20.638369    ( 0.0000,  0.0000,  0.0000)
  70 O      7.494321    7.023232   19.561461    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034339    8.896118   19.568391    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318761    4.840891   19.539996    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105505    6.770034   20.465907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  07:54:40  -4.22   +inf  -269.705781    2             
iter:   2  07:55:46  -5.36  -3.55  -269.704044    3             
iter:   3  07:56:52  -5.80  -3.70  -269.703116    2             
iter:   4  07:57:58  -4.94  -3.79  -269.702876    2             
iter:   5  07:59:04  -5.63  -3.97  -269.703049    3             
iter:   6  08:00:10  -5.88  -4.10  -269.702560    2             
iter:   7  08:01:16  -5.66  -4.23  -269.702413    2             
iter:   8  08:02:22  -6.32  -4.39  -269.702422    2             
iter:   9  08:03:29  -6.55  -4.39  -269.702376    2             
iter:  10  08:04:35  -7.20  -4.57  -269.702354    2             
iter:  11  08:05:41  -7.82  -4.77  -269.702364    2             

Converged after 11 iterations.

Dipole moment: (45.626358, -3.420213, 0.168595) |e|*Ang

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

Kinetic:       -613.037361
Potential:     +459.238455
External:        +0.000000
XC:            -126.605379
Entropy (-ST):   -0.521833
Local:          +10.962837
--------------------------
Free energy:   -269.963281
Extrapolated:  -269.702364

Fermi level: -2.18634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45839    0.23456
  0   296     -2.41803    0.22757
  0   297     -2.27055    0.17473
  0   298     -1.92598    0.01723

  1   295     -2.51525    0.24101
  1   296     -2.48012    0.23742
  1   297     -2.37014    0.21568
  1   298     -2.28296    0.18109



Forces in eV/Ang:
  0 Cu    0.00328   -0.01083    0.02810
  1 Cu    0.00295   -0.00165    0.05010
  2 Cu    0.00655    0.00044    0.04468
  3 Cu   -0.00345    0.00075    0.04437
  4 Cu    0.01003   -0.00718   -0.02755
  5 Cu   -0.01156    0.00319   -0.00290
  6 Cu   -0.02432   -0.02184   -0.05510
  7 Cu    0.00681   -0.01914   -0.03687
  8 Cu    0.00794   -0.00440   -0.00864
  9 Cu    0.00347   -0.00066   -0.00112
 10 Cu    0.00736   -0.00131    0.00010
 11 Cu    0.00344   -0.00403    0.00616
 12 Cu    0.02510   -0.03999    0.04007
 13 Cu    0.01151   -0.00906    0.01162
 14 Cu    0.00560    0.00067   -0.01185
 15 Cu    0.02213   -0.00771   -0.01385
 16 Cu   -0.00565    0.00296    0.05139
 17 Cu    0.00271   -0.00128    0.03850
 18 Cu    0.00211    0.01398    0.02562
 19 Cu   -0.01485    0.00125    0.04592
 20 Cu   -0.01150   -0.03709   -0.00963
 21 Cu    0.00445   -0.01580   -0.01296
 22 Cu   -0.01343    0.00492   -0.06152
 23 Cu    0.00331   -0.00093   -0.00516
 24 Cu    0.00020   -0.00394   -0.00535
 25 Cu    0.00228   -0.01007    0.00659
 26 Cu    0.00097   -0.00050   -0.00259
 27 Cu    0.00662   -0.00863   -0.01436
 28 Cu   -0.00184   -0.02287   -0.00936
 29 Cu    0.00634   -0.01319   -0.00755
 30 Cu   -0.00789    0.00014    0.05062
 31 Cu    0.00120   -0.00067    0.03989
 32 Cu    0.00098   -0.00835   -0.07138
 33 Cu    0.00685   -0.02202   -0.08938
 34 Cu   -0.00821   -0.01097   -0.01215
 35 Cu    0.00315    0.00497   -0.01337
 36 Cu    0.01248   -0.00126   -0.00865
 37 Cu    0.02129   -0.02492   -0.09471
 38 Cu    0.00569    0.00390    0.04505
 39 Cu    0.01371    0.00095    0.05102
 40 Cu   -0.00704   -0.01076   -0.04828
 41 Cu    0.01027   -0.01494   -0.05303
 42 Cu    0.00251   -0.00655   -0.03244
 43 Cu    0.00165   -0.00148   -0.00372
 44 Cu    0.00354   -0.00193   -0.00835
 45 Cu    0.00331   -0.00789   -0.01474
 46 Cu    0.00557   -0.00277   -0.01458
 47 Cu    0.01149   -0.02223   -0.01695
 48 H     0.08009   -0.01860    0.11252
 49 H    -0.18122    0.22874   -0.37226
 50 H     0.08963    0.07255    0.13081
 51 H    -0.00746    0.00202   -0.00560
 52 H     0.00142    0.00087   -0.01402
 53 H    -0.01717   -0.02017    0.02153
 54 H    -0.00171   -0.00666   -0.00812
 55 H    -0.01052   -0.00400    0.00071
 56 H    -0.04048    0.02724   -0.00078
 57 H     0.01452   -0.03149    0.00080
 58 H    -0.00534   -0.00494   -0.00075
 59 H     0.00685   -0.00144    0.00873
 60 H    -0.02799    0.00074   -0.00390
 61 H     0.00292    0.01257    0.02196
 62 H     0.02808    0.03653    0.00219
 63 H    -0.00002   -0.00162   -0.01716
 64 H    -0.00122   -0.00475    0.00571
 65 H     0.00099    0.00202    0.00801
 66 O    -0.03479    0.15194    0.23061
 67 O    -0.02396    0.01630    0.03964
 68 O    -0.01216   -0.03211   -0.00317
 69 O    -0.07334   -0.01302    0.08938
 70 O     0.00597    0.00322    0.03106
 71 O     0.00396   -0.00586   -0.01488
 72 O     0.00824    0.01142    0.02107
 73 O    -0.00177    0.01259    0.00650

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151722    1.469412   14.199880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442386    3.682608   14.185388    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.738698    1.466197   14.195879    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024063    3.683851   14.202102    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308188    4.387682   16.350356    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.014558    2.179332   16.318463    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726505    4.414800   16.270592    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455319    2.180426   16.290108    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732085    5.919024   14.193449    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018966    8.136309   14.193673    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299652    5.898249   14.208658    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581648    8.143728   14.185276    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584966    6.637586   16.276425    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295109    8.846985   16.300223    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017337    6.629371   16.311537    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304528    1.460086   14.198900    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582953    3.686724   14.184423    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163658    4.412095   16.267280    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584012    2.186375   16.324754    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160308    5.913322   14.189483    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446107    8.136618   14.182473    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726159    8.857864   16.272625    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440857    6.634891   16.300214    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157532    8.856541   16.262065    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328201    1.793937   19.641341    ( 0.0000,  0.0000,  0.0000)
  49 H      7.235744    2.715139   17.769166    ( 0.0000,  0.0000,  0.0000)
  50 H      6.594559    2.483164   19.974727    ( 0.0000,  0.0000,  0.0000)
  51 H      3.016315    4.644035   19.662168    ( 0.0000,  0.0000,  0.0000)
  52 H      4.184078    4.535908   18.581290    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748418    3.987232   19.667587    ( 0.0000,  0.0000,  0.0000)
  54 H      1.366631    4.902359   18.533506    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725058    1.507435   20.257054    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665214    3.093220   20.283183    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359999    6.177383   19.669638    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357714    7.072301   18.559952    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096774    6.829969   20.118148    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020321    8.992439   19.660543    ( 0.0000,  0.0000,  0.0000)
  61 H      4.186861    8.926121   18.574293    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801602    8.455520   19.697026    ( 0.0000,  0.0000,  0.0000)
  63 H      1.367504    9.346248   18.539510    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660725    5.901126   20.073501    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602658    7.624632   20.087187    ( 0.0000,  0.0000,  0.0000)
  66 O      7.529717    2.659918   19.568396    ( 0.0000,  0.0000,  0.0000)
  67 O      4.032142    4.597210   19.576542    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356082    0.383043   19.546526    ( 0.0000,  0.0000,  0.0000)
  69 O      5.177044    2.311049   20.640447    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492844    7.022971   19.561999    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035335    8.898684   19.570796    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321023    4.843626   19.540014    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105327    6.771374   20.466151    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  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  -4.12   +inf  -269.711053    3             
iter:   2  08:08:35  -4.69  -3.29  -269.709248    3             
iter:   3  08:09:41  -5.42  -3.36  -269.705720    3             
iter:   4  08:10:47  -5.35  -3.69  -269.704982    3             
iter:   5  08:11:53  -5.75  -3.82  -269.704935    2             
iter:   6  08:12:59  -5.90  -3.88  -269.704720    3             
iter:   7  08:14:05  -6.03  -4.19  -269.704558    2             
iter:   8  08:15:11  -6.92  -4.17  -269.704541    2             
iter:   9  08:16:17  -6.28  -4.28  -269.704649    2             
iter:  10  08:17:23  -7.33  -4.54  -269.704582    2             
iter:  11  08:18:29  -7.32  -4.70  -269.704620    2             
iter:  12  08:19:35  -7.43  -4.69  -269.704583    2             

Converged after 12 iterations.

Dipole moment: (45.636639, -3.825743, 0.164101) |e|*Ang

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

Kinetic:       -613.693473
Potential:     +459.726732
External:        +0.000000
XC:            -126.432706
Entropy (-ST):   -0.521869
Local:          +10.955799
--------------------------
Free energy:   -269.965517
Extrapolated:  -269.704583

Fermi level: -2.19011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46232    0.23458
  0   296     -2.42204    0.22761
  0   297     -2.27453    0.17484
  0   298     -1.92979    0.01723

  1   295     -2.51901    0.24101
  1   296     -2.48367    0.23739
  1   297     -2.37416    0.21575
  1   298     -2.28692    0.18118



Forces in eV/Ang:
  0 Cu    0.00330   -0.01038    0.02763
  1 Cu    0.00291   -0.00158    0.04923
  2 Cu    0.00647    0.00067    0.04373
  3 Cu   -0.00341    0.00076    0.04292
  4 Cu    0.01013   -0.00762   -0.02880
  5 Cu   -0.01146    0.00310   -0.00172
  6 Cu   -0.02341   -0.02144   -0.05385
  7 Cu    0.00662   -0.01956   -0.03833
  8 Cu    0.00706   -0.00371   -0.00661
  9 Cu    0.00142   -0.00034    0.00142
 10 Cu    0.00697   -0.00037    0.00157
 11 Cu    0.00482   -0.00309    0.00775
 12 Cu    0.02749   -0.04464    0.04336
 13 Cu    0.01348   -0.01077    0.01488
 14 Cu    0.00645    0.00129   -0.01268
 15 Cu    0.02225   -0.00914   -0.01554
 16 Cu   -0.00557    0.00265    0.05047
 17 Cu    0.00280   -0.00146    0.03773
 18 Cu    0.00233    0.01358    0.02483
 19 Cu   -0.01476    0.00111    0.04497
 20 Cu   -0.01154   -0.03736   -0.00923
 21 Cu    0.00438   -0.01536   -0.01274
 22 Cu   -0.01356    0.00437   -0.06032
 23 Cu    0.00324   -0.00061   -0.00441
 24 Cu   -0.00129   -0.00472   -0.00363
 25 Cu    0.00176   -0.01091    0.00825
 26 Cu    0.00036    0.00011   -0.00249
 27 Cu    0.00625   -0.00892   -0.01386
 28 Cu   -0.00286   -0.02105   -0.00965
 29 Cu    0.00615   -0.01372   -0.01092
 30 Cu   -0.00783    0.00055    0.04967
 31 Cu    0.00118   -0.00052    0.03888
 32 Cu    0.00135   -0.00813   -0.07152
 33 Cu    0.00606   -0.02178   -0.08819
 34 Cu   -0.00754   -0.01016   -0.01144
 35 Cu    0.00390    0.00488   -0.01738
 36 Cu    0.01174   -0.00208   -0.01009
 37 Cu    0.02005   -0.02093   -0.07974
 38 Cu    0.00543    0.00355    0.04407
 39 Cu    0.01352    0.00095    0.05050
 40 Cu   -0.00653   -0.01056   -0.04800
 41 Cu    0.01031   -0.01489   -0.05197
 42 Cu    0.00295   -0.00617   -0.03175
 43 Cu    0.00246   -0.00215   -0.00277
 44 Cu    0.00494   -0.00312   -0.00840
 45 Cu    0.00217   -0.00703   -0.01558
 46 Cu    0.00624   -0.00089   -0.01717
 47 Cu    0.01264   -0.02059   -0.01957
 48 H    -0.04292    0.19479    0.09881
 49 H    -0.18191    0.22634   -0.38838
 50 H     0.06383    0.07441    0.14233
 51 H    -0.01560    0.00063    0.00033
 52 H    -0.01015    0.00407    0.05079
 53 H    -0.00204    0.01918    0.02342
 54 H    -0.00104   -0.01042    0.02514
 55 H    -0.00472    0.01191    0.01024
 56 H    -0.00418   -0.04577    0.03257
 57 H     0.00491   -0.00856    0.00482
 58 H     0.00026   -0.00507    0.04048
 59 H     0.01140    0.00333    0.00587
 60 H     0.00891    0.00151   -0.00205
 61 H     0.00187    0.00692    0.01133
 62 H    -0.01066   -0.02435    0.01016
 63 H    -0.00673   -0.00055    0.00779
 64 H    -0.00107    0.00124    0.01510
 65 H     0.00444    0.00070    0.00524
 66 O     0.17418   -0.08660    0.22917
 67 O     0.00248    0.01597   -0.05656
 68 O     0.02526    0.05804   -0.04880
 69 O    -0.14178    0.04398    0.04190
 70 O     0.01911   -0.01925   -0.01951
 71 O    -0.04054   -0.00630   -0.00953
 72 O    -0.02935   -0.04174   -0.02314
 73 O    -0.00775   -0.00611    0.00328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152184    1.469281   14.199770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443042    3.682659   14.185380    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739129    1.465796   14.196133    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023793    3.683758   14.202103    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308681    4.386916   16.351875    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015419    2.179423   16.319426    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726739    4.415149   16.271308    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455777    2.180136   16.289997    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732305    5.919221   14.193906    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019130    8.136281   14.193847    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299696    5.898316   14.208885    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581973    8.143730   14.185394    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585532    6.637770   16.276432    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295201    8.846439   16.300637    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017517    6.629666   16.312166    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304078    1.459422   14.198517    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583071    3.687088   14.185079    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164391    4.412754   16.267291    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583575    2.186425   16.323271    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160565    5.913574   14.189331    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446298    8.136753   14.182825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726443    8.857813   16.273203    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441252    6.635290   16.300723    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158098    8.856133   16.262640    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325020    1.799411   19.633346    ( 0.0000,  0.0000,  0.0000)
  49 H      7.218876    2.721960   17.766206    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591493    2.483690   19.975984    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017079    4.643009   19.661862    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187343    4.533358   18.585203    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751355    3.989960   19.663562    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369852    4.908068   18.533289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727394    1.509610   20.257845    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671385    3.094984   20.284506    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358429    6.176200   19.668764    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355340    7.072442   18.561130    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097688    6.830571   20.118116    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020870    8.993898   19.661309    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190456    8.933841   18.578201    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800791    8.457516   19.698741    ( 0.0000,  0.0000,  0.0000)
  63 H      1.373971    9.339428   18.537191    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660995    5.902340   20.073833    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602996    7.626191   20.088243    ( 0.0000,  0.0000,  0.0000)
  66 O      7.529264    2.654054   19.563409    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033788    4.595218   19.576738    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357105    0.386555   19.542962    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175529    2.314037   20.643326    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492004    7.022125   19.561487    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034493    8.901795   19.573194    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322046    4.844222   19.538603    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104854    6.772292   20.466244    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:21:20  -3.84   +inf  -269.733327    3             
iter:   2  08:22:27  -4.06  -2.98  -269.723573    3             
iter:   3  08:23:33  -4.80  -3.08  -269.709251    3             
iter:   4  08:24:39  -5.23  -3.52  -269.707701    3             
iter:   5  08:25:45  -5.22  -3.71  -269.707210    3             
iter:   6  08:26:51  -5.87  -3.69  -269.706802    2             
iter:   7  08:27:57  -5.58  -4.02  -269.707002    3             
iter:   8  08:29:03  -6.89  -4.09  -269.706950    2             
iter:   9  08:30:09  -6.06  -4.14  -269.706772    2             
iter:  10  08:31:15  -7.24  -4.50  -269.706783    2             
iter:  11  08:32:21  -6.77  -4.63  -269.706754    2             
iter:  12  08:33:27  -8.06  -4.75  -269.706765    2             

Converged after 12 iterations.

Dipole moment: (45.555115, -4.169361, 0.168492) |e|*Ang

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

Kinetic:       -613.054322
Potential:     +459.255986
External:        +0.000000
XC:            -126.618130
Entropy (-ST):   -0.521864
Local:          +10.970633
--------------------------
Free energy:   -269.967697
Extrapolated:  -269.706765

Fermi level: -2.18570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45765    0.23454
  0   296     -2.41790    0.22767
  0   297     -2.27045    0.17501
  0   298     -1.92545    0.01724

  1   295     -2.51464    0.24102
  1   296     -2.47891    0.23735
  1   297     -2.37026    0.21590
  1   298     -2.28265    0.18125



Forces in eV/Ang:
  0 Cu    0.00323   -0.01103    0.03078
  1 Cu    0.00268   -0.00203    0.05211
  2 Cu    0.00637   -0.00008    0.04658
  3 Cu   -0.00354    0.00057    0.04561
  4 Cu    0.00953   -0.00806   -0.02823
  5 Cu   -0.01143    0.00241    0.00037
  6 Cu   -0.02216   -0.02112   -0.05073
  7 Cu    0.00575   -0.02075   -0.03915
  8 Cu    0.00405   -0.00174   -0.00261
  9 Cu   -0.00228   -0.00103    0.00276
 10 Cu    0.00633    0.00202    0.00149
 11 Cu    0.00716   -0.00269    0.00916
 12 Cu    0.03031   -0.04712    0.05143
 13 Cu    0.01168   -0.01107    0.02042
 14 Cu    0.00406   -0.00247   -0.01382
 15 Cu    0.02178   -0.00582   -0.01260
 16 Cu   -0.00530    0.00338    0.05336
 17 Cu    0.00328   -0.00118    0.04085
 18 Cu    0.00226    0.01408    0.02792
 19 Cu   -0.01484    0.00144    0.04759
 20 Cu   -0.01107   -0.03771   -0.00831
 21 Cu    0.00410   -0.01458   -0.01200
 22 Cu   -0.01308    0.00466   -0.05878
 23 Cu    0.00216   -0.00161   -0.00631
 24 Cu   -0.00223   -0.00507   -0.00506
 25 Cu    0.00275   -0.01310    0.00929
 26 Cu    0.00062    0.00067   -0.00344
 27 Cu    0.00547   -0.01184   -0.01169
 28 Cu   -0.00040   -0.01774   -0.00814
 29 Cu    0.00853   -0.01798   -0.00973
 30 Cu   -0.00767   -0.00001    0.05255
 31 Cu    0.00152   -0.00077    0.04193
 32 Cu    0.00248   -0.00842   -0.07052
 33 Cu    0.00579   -0.02140   -0.08525
 34 Cu   -0.00374   -0.00684   -0.01106
 35 Cu    0.00542    0.00286   -0.02149
 36 Cu    0.01366   -0.00497   -0.00991
 37 Cu    0.02019   -0.01424   -0.05192
 38 Cu    0.00527    0.00428    0.04719
 39 Cu    0.01312    0.00141    0.05341
 40 Cu   -0.00585   -0.01032   -0.04715
 41 Cu    0.00970   -0.01498   -0.05066
 42 Cu    0.00315   -0.00538   -0.03008
 43 Cu    0.00254   -0.00306   -0.00304
 44 Cu    0.00494   -0.00409   -0.01092
 45 Cu    0.00183   -0.00327   -0.01210
 46 Cu    0.00459   -0.00339   -0.01476
 47 Cu    0.00994   -0.01515   -0.02254
 48 H     0.14864   -0.17794    0.13157
 49 H    -0.18391    0.22294   -0.42403
 50 H     0.17532    0.05990    0.09970
 51 H     0.02182   -0.00481   -0.00509
 52 H     0.00342   -0.00210   -0.06903
 53 H    -0.04158   -0.04794    0.02389
 54 H    -0.00272   -0.01727   -0.01050
 55 H    -0.02510    0.01098    0.00538
 56 H    -0.11205    0.07393   -0.02898
 57 H     0.00848   -0.00460    0.00511
 58 H    -0.00277   -0.00239   -0.01228
 59 H    -0.01087    0.00328    0.01231
 60 H    -0.05003    0.01267   -0.00209
 61 H    -0.00495    0.00329   -0.01121
 62 H     0.05937    0.07621   -0.01574
 63 H    -0.01385    0.00877   -0.05360
 64 H    -0.00675   -0.00342    0.01012
 65 H     0.00022   -0.00151    0.00144
 66 O    -0.17786    0.35634    0.26335
 67 O    -0.05651    0.03919    0.07849
 68 O    -0.03281   -0.10621    0.05722
 69 O     0.01036   -0.09484    0.10856
 70 O     0.01987   -0.01197    0.05021
 71 O     0.04466   -0.01814    0.00717
 72 O     0.01252    0.02581    0.01561
 73 O     0.02876    0.00106    0.00196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152240    1.469273   14.199734    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443035    3.682662   14.185427    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739124    1.465815   14.196187    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023803    3.683747   14.202140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308806    4.386741   16.352056    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015515    2.179430   16.319659    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726727    4.415159   16.271296    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455805    2.180145   16.290040    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732314    5.919228   14.193899    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019108    8.136277   14.193853    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299709    5.898298   14.208892    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581987    8.143757   14.185392    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585582    6.637732   16.276408    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295199    8.846440   16.300755    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017556    6.629644   16.312136    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304032    1.459375   14.198483    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583113    3.687116   14.184969    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164422    4.412739   16.267325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583587    2.186498   16.323184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160599    5.913557   14.189299    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446315    8.136753   14.182796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726420    8.857880   16.273217    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441262    6.635305   16.300670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158133    8.856122   16.262609    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326237    1.797045   19.633541    ( 0.0000,  0.0000,  0.0000)
  49 H      7.218237    2.722065   17.765803    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592264    2.483800   19.975515    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017471    4.642719   19.661797    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187475    4.533091   18.584475    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751121    3.989729   19.663375    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369985    4.908060   18.533044    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727583    1.509698   20.257728    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670728    3.095743   20.284033    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358432    6.176319   19.668811    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355305    7.072498   18.560915    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097623    6.830615   20.118058    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020470    8.994188   19.661359    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190438    8.934017   18.578100    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801253    8.458455   19.698534    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374138    9.339271   18.536465    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660977    5.902293   20.073882    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602999    7.626134   20.088223    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526503    2.656579   19.563118    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033352    4.595236   19.577571    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356546    0.385745   19.543469    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176271    2.313066   20.644169    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492131    7.022097   19.561984    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035008    8.901793   19.573347    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322208    4.844472   19.538722    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105168    6.772273   20.466201    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:35:45  -4.72   +inf  -269.714409    3             
iter:   2  08:36:51  -4.74  -3.33  -269.712760    3             
iter:   3  08:37:57  -5.47  -3.41  -269.709057    2             
iter:   4  08:39:03  -5.63  -3.98  -269.708737    3             
iter:   5  08:40:10  -6.02  -4.10  -269.708796    2             
iter:   6  08:41:16  -6.19  -4.10  -269.708650    2             
iter:   7  08:42:21  -6.50  -4.45  -269.708607    2             
iter:   8  08:43:27  -7.42  -4.50  -269.708582    2             

Converged after 8 iterations.

Dipole moment: (45.588867, -4.201304, 0.167087) |e|*Ang

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

Kinetic:       -613.206603
Potential:     +459.358826
External:        +0.000000
XC:            -126.539915
Entropy (-ST):   -0.521920
Local:          +10.940071
--------------------------
Free energy:   -269.969542
Extrapolated:  -269.708582

Fermi level: -2.18872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46085    0.23457
  0   296     -2.42099    0.22768
  0   297     -2.27353    0.17504
  0   298     -1.92834    0.01722

  1   295     -2.51772    0.24102
  1   296     -2.48192    0.23735
  1   297     -2.37287    0.21578
  1   298     -2.28565    0.18124



Forces in eV/Ang:
  0 Cu    0.00319   -0.01002    0.02323
  1 Cu    0.00286   -0.00180    0.04488
  2 Cu    0.00634    0.00086    0.03888
  3 Cu   -0.00356    0.00056    0.03812
  4 Cu    0.00997   -0.00806   -0.02895
  5 Cu   -0.01133    0.00359   -0.00104
  6 Cu   -0.02240   -0.02101   -0.05183
  7 Cu    0.00605   -0.01971   -0.04018
  8 Cu    0.00298   -0.00107   -0.00252
  9 Cu   -0.00198   -0.00078    0.00263
 10 Cu    0.00728    0.00236    0.00098
 11 Cu    0.00730   -0.00196    0.00830
 12 Cu    0.02908   -0.04500    0.04489
 13 Cu    0.01244   -0.01132    0.01406
 14 Cu    0.00453    0.00087   -0.01747
 15 Cu    0.02100   -0.00716   -0.01781
 16 Cu   -0.00522    0.00241    0.04618
 17 Cu    0.00310   -0.00144    0.03327
 18 Cu    0.00241    0.01314    0.02057
 19 Cu   -0.01459    0.00117    0.04019
 20 Cu   -0.01136   -0.03773   -0.00880
 21 Cu    0.00453   -0.01559   -0.01228
 22 Cu   -0.01371    0.00371   -0.05968
 23 Cu    0.00346   -0.00186   -0.00508
 24 Cu   -0.00142   -0.00589   -0.00311
 25 Cu    0.00212   -0.01292    0.01079
 26 Cu   -0.00077    0.00022   -0.00179
 27 Cu    0.00390   -0.01029   -0.01688
 28 Cu   -0.00054   -0.02145   -0.01518
 29 Cu    0.00819   -0.01751   -0.01530
 30 Cu   -0.00759    0.00090    0.04493
 31 Cu    0.00135   -0.00052    0.03462
 32 Cu    0.00209   -0.00737   -0.07198
 33 Cu    0.00564   -0.02142   -0.08701
 34 Cu   -0.00353   -0.00683   -0.01139
 35 Cu    0.00485    0.00300   -0.02149
 36 Cu    0.01447   -0.00230   -0.01690
 37 Cu    0.02083   -0.01709   -0.05994
 38 Cu    0.00503    0.00326    0.03976
 39 Cu    0.01304    0.00124    0.04608
 40 Cu   -0.00622   -0.01016   -0.04836
 41 Cu    0.01038   -0.01500   -0.05210
 42 Cu    0.00340   -0.00650   -0.03116
 43 Cu    0.00181   -0.00302   -0.00175
 44 Cu    0.00555   -0.00466   -0.00993
 45 Cu    0.00215   -0.00653   -0.01770
 46 Cu    0.00619   -0.00315   -0.01936
 47 Cu    0.01007   -0.01629   -0.02607
 48 H     0.03044    0.02370    0.11799
 49 H    -0.18316    0.22229   -0.41962
 50 H     0.10199    0.05250    0.13187
 51 H    -0.00977   -0.00415    0.00093
 52 H    -0.00610    0.00081   -0.01167
 53 H    -0.03596   -0.03177    0.02570
 54 H    -0.00372   -0.01950    0.00431
 55 H    -0.02723    0.00260    0.00515
 56 H    -0.06141   -0.00286    0.00896
 57 H     0.01172   -0.01053    0.00767
 58 H     0.00125   -0.00469    0.01469
 59 H    -0.00134    0.00241    0.01017
 60 H    -0.01629    0.01077   -0.00193
 61 H    -0.00525    0.00155   -0.00511
 62 H     0.01659    0.01279   -0.00137
 63 H    -0.01714    0.00911   -0.01224
 64 H    -0.00373   -0.00095    0.01420
 65 H     0.00328   -0.00357    0.00376
 66 O     0.04599    0.13845    0.23566
 67 O    -0.00861    0.02144    0.01109
 68 O     0.00733   -0.02001    0.00337
 69 O    -0.05600   -0.00568    0.07136
 70 O     0.00421   -0.00935    0.01621
 71 O     0.00744   -0.00391   -0.00082
 72 O     0.00357    0.00636    0.00057
 73 O     0.01123   -0.00116    0.00396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152346    1.469265   14.199659    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443023    3.682671   14.185527    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739126    1.465863   14.196295    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023828    3.683734   14.202213    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309059    4.386394   16.352363    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015729    2.179442   16.320080    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726709    4.415222   16.271223    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455856    2.180148   16.290069    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732348    5.919239   14.193898    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019073    8.136259   14.193892    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299729    5.898261   14.208926    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581998    8.143810   14.185410    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585668    6.637669   16.276292    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295194    8.846397   16.300920    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017635    6.629603   16.312002    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303938    1.459274   14.198407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583197    3.687178   14.184733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164498    4.412741   16.267311    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583621    2.186623   16.322909    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160664    5.913521   14.189249    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446358    8.136745   14.182746    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726375    8.857983   16.273177    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441304    6.635340   16.300499    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158210    8.856086   16.262498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327387    1.794461   19.633775    ( 0.0000,  0.0000,  0.0000)
  49 H      7.216886    2.722266   17.765019    ( 0.0000,  0.0000,  0.0000)
  50 H      6.593014    2.483944   19.974895    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017919    4.642105   19.661733    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187639    4.532555   18.583625    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750688    3.989432   19.662994    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370256    4.908016   18.532705    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727954    1.509772   20.257480    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669942    3.096413   20.283503    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358480    6.176500   19.668943    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355280    7.072591   18.560789    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097602    6.830701   20.117907    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020039    8.994785   19.661467    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190394    8.934371   18.577954    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801710    8.459675   19.698270    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374455    9.338941   18.535430    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660975    5.902224   20.074037    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603042    7.625986   20.088207    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523354    2.659297   19.562146    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033017    4.595056   19.578515    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355848    0.385082   19.543881    ( 0.0000,  0.0000,  0.0000)
  69 O      5.177052    2.312115   20.645502    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492210    7.022072   19.562625    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035643    8.901962   19.573579    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322445    4.844768   19.538787    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105622    6.772205   20.466135    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:45:14  -4.66   +inf  -269.711165    3             
iter:   2  08:46:21  -5.39  -3.52  -269.709164    3             
iter:   3  08:47:27  -5.81  -3.73  -269.708636    3             
iter:   4  08:48:33  -5.71  -3.80  -269.708096    3             
iter:   5  08:49:39  -5.70  -4.01  -269.708082    3             
iter:   6  08:50:45  -6.20  -4.24  -269.707966    3             
iter:   7  08:51:51  -5.99  -4.30  -269.707946    3             
iter:   8  08:52:58  -7.26  -4.50  -269.707905    2             
iter:   9  08:54:04  -6.54  -4.60  -269.707879    2             
iter:  10  08:55:10  -7.13  -4.68  -269.707906    2             
iter:  11  08:56:16  -7.90  -4.86  -269.707896    2             

Converged after 11 iterations.

Dipole moment: (45.618149, -4.250741, 0.161478) |e|*Ang

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

Kinetic:       -613.826469
Potential:     +459.845463
External:        +0.000000
XC:            -126.412420
Entropy (-ST):   -0.521873
Local:          +10.946466
--------------------------
Free energy:   -269.968833
Extrapolated:  -269.707896

Fermi level: -2.19189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46409    0.23458
  0   296     -2.42417    0.22769
  0   297     -2.27668    0.17503
  0   298     -1.93160    0.01724

  1   295     -2.52095    0.24103
  1   296     -2.48507    0.23735
  1   297     -2.37631    0.21586
  1   298     -2.28894    0.18131



Forces in eV/Ang:
  0 Cu    0.00321   -0.01057    0.02777
  1 Cu    0.00279   -0.00172    0.04924
  2 Cu    0.00637    0.00038    0.04353
  3 Cu   -0.00354    0.00069    0.04255
  4 Cu    0.00979   -0.00783   -0.02795
  5 Cu   -0.01106    0.00307   -0.00023
  6 Cu   -0.02253   -0.02092   -0.05100
  7 Cu    0.00567   -0.02027   -0.03939
  8 Cu    0.00271   -0.00108   -0.00141
  9 Cu   -0.00153   -0.00105    0.00312
 10 Cu    0.00732    0.00250    0.00202
 11 Cu    0.00731   -0.00241    0.00966
 12 Cu    0.02885   -0.04474    0.04901
 13 Cu    0.01274   -0.01111    0.01746
 14 Cu    0.00574   -0.00068   -0.01138
 15 Cu    0.02084   -0.00668   -0.01484
 16 Cu   -0.00532    0.00291    0.05062
 17 Cu    0.00315   -0.00145    0.03783
 18 Cu    0.00242    0.01364    0.02512
 19 Cu   -0.01472    0.00113    0.04465
 20 Cu   -0.01132   -0.03793   -0.00811
 21 Cu    0.00435   -0.01517   -0.01159
 22 Cu   -0.01355    0.00444   -0.05932
 23 Cu    0.00297   -0.00242   -0.00504
 24 Cu   -0.00135   -0.00536   -0.00280
 25 Cu    0.00250   -0.01324    0.01104
 26 Cu   -0.00031   -0.00004   -0.00154
 27 Cu    0.00406   -0.01078   -0.01010
 28 Cu   -0.00003   -0.01959   -0.01094
 29 Cu    0.00833   -0.01780   -0.01005
 30 Cu   -0.00765    0.00043    0.04947
 31 Cu    0.00140   -0.00049    0.03902
 32 Cu    0.00219   -0.00787   -0.07098
 33 Cu    0.00603   -0.02120   -0.08617
 34 Cu   -0.00300   -0.00591   -0.00919
 35 Cu    0.00452    0.00224   -0.01826
 36 Cu    0.01350   -0.00291   -0.01252
 37 Cu    0.02127   -0.01877   -0.05874
 38 Cu    0.00512    0.00380    0.04422
 39 Cu    0.01312    0.00120    0.05055
 40 Cu   -0.00611   -0.01043   -0.04756
 41 Cu    0.01025   -0.01528   -0.05124
 42 Cu    0.00349   -0.00610   -0.03044
 43 Cu    0.00175   -0.00271   -0.00122
 44 Cu    0.00508   -0.00430   -0.00962
 45 Cu    0.00262   -0.00615   -0.01234
 46 Cu    0.00559   -0.00305   -0.01421
 47 Cu    0.00966   -0.01514   -0.01974
 48 H    -0.09286    0.23753    0.09663
 49 H    -0.18555    0.22431   -0.41408
 50 H     0.02128    0.04793    0.16546
 51 H    -0.04049   -0.00076    0.00625
 52 H    -0.01497    0.00519    0.05362
 53 H    -0.02911   -0.00893    0.02571
 54 H    -0.00381   -0.01806    0.01932
 55 H    -0.02463   -0.00257    0.00921
 56 H    -0.00386   -0.08000    0.05079
 57 H     0.01554   -0.01709    0.00932
 58 H     0.00538   -0.00604    0.04363
 59 H     0.00956    0.00129    0.00744
 60 H     0.02437    0.00510   -0.00172
 61 H    -0.00436    0.00017    0.00480
 62 H    -0.03025   -0.05778    0.01306
 63 H    -0.01877    0.00488    0.03645
 64 H    -0.00056    0.00150    0.01691
 65 H     0.00667   -0.00521    0.00538
 66 O     0.27948   -0.08511    0.21112
 67 O     0.03688    0.01279   -0.07045
 68 O     0.05411    0.06940   -0.06666
 69 O    -0.12872    0.08406    0.02113
 70 O    -0.00347   -0.00023   -0.02353
 71 O    -0.03937   -0.00163   -0.01664
 72 O    -0.00970   -0.01625   -0.01865
 73 O    -0.00862   -0.00106    0.00303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152356    1.469265   14.199653    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443023    3.682672   14.185541    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739128    1.465870   14.196310    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023832    3.683732   14.202225    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309086    4.386357   16.352403    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015754    2.179443   16.320130    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726710    4.415229   16.271225    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455861    2.180149   16.290074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732352    5.919238   14.193898    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019070    8.136258   14.193899    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299732    5.898255   14.208932    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581998    8.143815   14.185415    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585676    6.637661   16.276289    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295195    8.846392   16.300941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017645    6.629597   16.311993    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303929    1.459265   14.198403    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583204    3.687183   14.184713    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164506    4.412742   16.267313    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583627    2.186630   16.322873    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160670    5.913517   14.189246    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446363    8.136744   14.182741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726372    8.857992   16.273179    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441308    6.635344   16.300487    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158217    8.856083   16.262496    ( 0.0000,  0.0000,  0.0000)
  48 H      0.327095    1.794903   19.633733    ( 0.0000,  0.0000,  0.0000)
  49 H      7.216726    2.722298   17.764939    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592831    2.483944   19.974943    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017861    4.642044   19.661745    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187625    4.532510   18.583748    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750660    3.989470   19.662953    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370285    4.908012   18.532720    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727995    1.509757   20.257466    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670042    3.096217   20.283593    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358498    6.176498   19.668965    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355292    7.072596   18.560876    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097636    6.830707   20.117882    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020127    8.994837   19.661479    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190391    8.934405   18.577966    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801602    8.459571   19.698291    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374480    9.338896   18.535479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.660986    5.902224   20.074066    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603058    7.625964   20.088211    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523809    2.658835   19.561957    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033142    4.594997   19.578349    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355928    0.385316   19.543697    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176895    2.312329   20.645487    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492184    7.022094   19.562563    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035559    8.902001   19.573559    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322429    4.844726   19.538730    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105606    6.772195   20.466128    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:58:01  -6.19   +inf  -269.708470    2             
iter:   2  08:59:07  -6.84  -4.31  -269.708389    2             
iter:   3  09:00:13  -7.21  -4.38  -269.708386    2             
iter:   4  09:01:20  -6.55  -4.58  -269.708344    2             
iter:   5  09:02:25  -7.02  -4.68  -269.708344    2             
iter:   6  09:03:31  -7.68  -5.10  -269.708346    2             

Converged after 6 iterations.

Dipole moment: (45.610866, -4.248955, 0.161551) |e|*Ang

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

Kinetic:       -613.797183
Potential:     +459.814487
External:        +0.000000
XC:            -126.428552
Entropy (-ST):   -0.521863
Local:          +10.963834
--------------------------
Free energy:   -269.969278
Extrapolated:  -269.708346

Fermi level: -2.19129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46346    0.23457
  0   296     -2.42357    0.22769
  0   297     -2.27608    0.17503
  0   298     -1.93100    0.01724

  1   295     -2.52033    0.24102
  1   296     -2.48445    0.23735
  1   297     -2.37580    0.21589
  1   298     -2.28834    0.18130



Forces in eV/Ang:
  0 Cu    0.00333   -0.01048    0.03039
  1 Cu    0.00280   -0.00171    0.05175
  2 Cu    0.00633    0.00050    0.04623
  3 Cu   -0.00348    0.00080    0.04510
  4 Cu    0.00978   -0.00799   -0.02804
  5 Cu   -0.01100    0.00292   -0.00009
  6 Cu   -0.02257   -0.02112   -0.05114
  7 Cu    0.00558   -0.02035   -0.03935
  8 Cu    0.00279   -0.00127   -0.00176
  9 Cu   -0.00160   -0.00126    0.00255
 10 Cu    0.00733    0.00245    0.00147
 11 Cu    0.00740   -0.00278    0.00925
 12 Cu    0.02941   -0.04590    0.05102
 13 Cu    0.01272   -0.01100    0.01899
 14 Cu    0.00539   -0.00182   -0.01143
 15 Cu    0.02150   -0.00637   -0.01462
 16 Cu   -0.00538    0.00280    0.05305
 17 Cu    0.00311   -0.00147    0.04047
 18 Cu    0.00245    0.01354    0.02756
 19 Cu   -0.01474    0.00111    0.04723
 20 Cu   -0.01125   -0.03776   -0.00808
 21 Cu    0.00427   -0.01515   -0.01176
 22 Cu   -0.01341    0.00459   -0.05939
 23 Cu    0.00267   -0.00236   -0.00607
 24 Cu   -0.00143   -0.00492   -0.00404
 25 Cu    0.00278   -0.01343    0.01013
 26 Cu    0.00004    0.00023   -0.00250
 27 Cu    0.00436   -0.01119   -0.00908
 28 Cu   -0.00010   -0.01872   -0.00956
 29 Cu    0.00851   -0.01788   -0.00872
 30 Cu   -0.00773    0.00054    0.05209
 31 Cu    0.00134   -0.00047    0.04145
 32 Cu    0.00222   -0.00798   -0.07092
 33 Cu    0.00609   -0.02134   -0.08625
 34 Cu   -0.00305   -0.00592   -0.00989
 35 Cu    0.00459    0.00210   -0.01884
 36 Cu    0.01351   -0.00361   -0.01155
 37 Cu    0.02021   -0.01776   -0.05847
 38 Cu    0.00515    0.00372    0.04673
 39 Cu    0.01318    0.00114    0.05321
 40 Cu   -0.00606   -0.01036   -0.04736
 41 Cu    0.01012   -0.01511   -0.05110
 42 Cu    0.00345   -0.00599   -0.03039
 43 Cu    0.00182   -0.00258   -0.00215
 44 Cu    0.00484   -0.00404   -0.01062
 45 Cu    0.00251   -0.00504   -0.01136
 46 Cu    0.00527   -0.00319   -0.01260
 47 Cu    0.00992   -0.01471   -0.01874
 48 H    -0.07257    0.20539    0.09784
 49 H    -0.18565    0.22477   -0.41403
 50 H     0.03522    0.04998    0.15879
 51 H    -0.03393    0.00028    0.00460
 52 H    -0.01321    0.00556    0.04343
 53 H    -0.02977   -0.01041    0.02551
 54 H    -0.00400   -0.01738    0.01646
 55 H    -0.02349   -0.00044    0.01023
 56 H    -0.01245   -0.06522    0.04430
 57 H     0.01521   -0.01606    0.00837
 58 H     0.00482   -0.00543    0.03795
 59 H     0.00825    0.00120    0.00763
 60 H     0.01910    0.00424   -0.00209
 61 H    -0.00457   -0.00057    0.00388
 62 H    -0.02135   -0.04631    0.00958
 63 H    -0.01880    0.00508    0.02939
 64 H    -0.00108    0.00079    0.01559
 65 H     0.00605   -0.00474    0.00472
 66 O     0.24851   -0.06070    0.21737
 67 O     0.02870    0.01646   -0.06263
 68 O     0.05132    0.04925   -0.05834
 69 O    -0.11571    0.07081    0.02374
 70 O    -0.00105    0.00019   -0.01777
 71 O    -0.03314   -0.00229   -0.01620
 72 O    -0.00977   -0.01453   -0.01590
 73 O    -0.00754   -0.00015    0.00301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152376    1.469264   14.199642    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443022    3.682673   14.185566    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739132    1.465884   14.196339    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023839    3.683728   14.202248    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309143    4.386279   16.352489    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015806    2.179446   16.320235    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726713    4.415240   16.271229    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455873    2.180150   16.290083    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732360    5.919237   14.193896    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019064    8.136255   14.193910    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299738    5.898243   14.208944    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582000    8.143826   14.185423    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585693    6.637644   16.276287    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295195    8.846386   16.300988    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017664    6.629584   16.311979    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303910    1.459247   14.198393    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583221    3.687192   14.184672    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164520    4.412743   16.267319    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583636    2.186647   16.322804    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160682    5.913511   14.189238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446372    8.136743   14.182729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726365    8.858014   16.273186    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441317    6.635353   16.300467    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158233    8.856080   16.262495    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326562    1.795705   19.633651    ( 0.0000,  0.0000,  0.0000)
  49 H      7.216405    2.722361   17.764784    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592501    2.483948   19.975019    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017762    4.641924   19.661766    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187601    4.532421   18.583968    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750602    3.989544   19.662870    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370344    4.908005   18.532742    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728080    1.509733   20.257443    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670219    3.095864   20.283757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358534    6.176496   19.669006    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355315    7.072606   18.561033    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097701    6.830720   20.117832    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020290    8.994938   19.661503    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190382    8.934471   18.577987    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801409    8.459392   19.698324    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374532    9.338806   18.535559    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661005    5.902224   20.074120    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603090    7.625919   20.088217    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524638    2.657973   19.561593    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033372    4.594888   19.578035    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356080    0.385734   19.543350    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176616    2.312722   20.645464    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492139    7.022140   19.562455    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035408    8.902076   19.573518    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322398    4.844646   19.538622    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105575    6.772179   20.466114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:06:24  -5.60   +inf  -269.709176    3             
iter:   2  09:07:30  -6.87  -4.14  -269.709067    3             
iter:   3  09:08:36  -6.34  -4.34  -269.708985    3             
iter:   4  09:09:42  -6.60  -4.32  -269.708983    2             
iter:   5  09:10:48  -6.96  -4.53  -269.708910    2             
iter:   6  09:11:54  -7.22  -4.73  -269.708914    2             
iter:   7  09:13:00  -6.93  -4.83  -269.708950    2             
iter:   8  09:14:06  -8.35  -4.95  -269.708941    2             

Converged after 8 iterations.

Dipole moment: (45.597724, -4.248322, 0.163280) |e|*Ang

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

Kinetic:       -613.678871
Potential:     +459.722374
External:        +0.000000
XC:            -126.457443
Entropy (-ST):   -0.521838
Local:          +10.965919
--------------------------
Free energy:   -269.969860
Extrapolated:  -269.708941

Fermi level: -2.19061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46273    0.23457
  0   296     -2.42289    0.22769
  0   297     -2.27541    0.17504
  0   298     -1.93038    0.01725

  1   295     -2.51970    0.24103
  1   296     -2.48378    0.23735
  1   297     -2.37498    0.21585
  1   298     -2.28769    0.18132



Forces in eV/Ang:
  0 Cu    0.00316   -0.01056    0.02673
  1 Cu    0.00271   -0.00179    0.04857
  2 Cu    0.00643    0.00038    0.04255
  3 Cu   -0.00353    0.00061    0.04175
  4 Cu    0.00991   -0.00776   -0.02707
  5 Cu   -0.01105    0.00330    0.00040
  6 Cu   -0.02263   -0.02088   -0.05023
  7 Cu    0.00570   -0.02012   -0.03871
  8 Cu    0.00242   -0.00095   -0.00103
  9 Cu   -0.00140   -0.00112    0.00266
 10 Cu    0.00748    0.00262    0.00176
 11 Cu    0.00727   -0.00215    0.00907
 12 Cu    0.02913   -0.04495    0.04932
 13 Cu    0.01241   -0.01144    0.01710
 14 Cu    0.00498   -0.00095   -0.01387
 15 Cu    0.02126   -0.00635   -0.01627
 16 Cu   -0.00532    0.00293    0.04993
 17 Cu    0.00320   -0.00140    0.03688
 18 Cu    0.00237    0.01361    0.02432
 19 Cu   -0.01479    0.00120    0.04377
 20 Cu   -0.01136   -0.03798   -0.00732
 21 Cu    0.00445   -0.01540   -0.01077
 22 Cu   -0.01373    0.00431   -0.05871
 23 Cu    0.00337   -0.00252   -0.00528
 24 Cu   -0.00107   -0.00553   -0.00308
 25 Cu    0.00220   -0.01332    0.01074
 26 Cu   -0.00059    0.00004   -0.00156
 27 Cu    0.00379   -0.01066   -0.01083
 28 Cu   -0.00012   -0.01970   -0.01106
 29 Cu    0.00835   -0.01757   -0.01027
 30 Cu   -0.00766    0.00045    0.04863
 31 Cu    0.00147   -0.00055    0.03825
 32 Cu    0.00215   -0.00770   -0.07036
 33 Cu    0.00604   -0.02127   -0.08558
 34 Cu   -0.00279   -0.00596   -0.00987
 35 Cu    0.00450    0.00209   -0.01903
 36 Cu    0.01413   -0.00331   -0.01306
 37 Cu    0.02063   -0.01814   -0.05843
 38 Cu    0.00517    0.00376    0.04339
 39 Cu    0.01313    0.00127    0.04952
 40 Cu   -0.00623   -0.01041   -0.04713
 41 Cu    0.01042   -0.01533   -0.05076
 42 Cu    0.00360   -0.00633   -0.02979
 43 Cu    0.00164   -0.00273   -0.00160
 44 Cu    0.00513   -0.00419   -0.00958
 45 Cu    0.00293   -0.00604   -0.01268
 46 Cu    0.00600   -0.00314   -0.01385
 47 Cu    0.00955   -0.01505   -0.02054
 48 H    -0.03429    0.14136    0.10246
 49 H    -0.18566    0.22470   -0.41465
 50 H     0.06427    0.05342    0.14608
 51 H    -0.02177   -0.00043    0.00272
 52 H    -0.01013    0.00452    0.02397
 53 H    -0.02996   -0.01470    0.02488
 54 H    -0.00395   -0.01740    0.01171
 55 H    -0.02129    0.00490    0.01215
 56 H    -0.03007   -0.03894    0.03166
 57 H     0.01375   -0.01357    0.00760
 58 H     0.00350   -0.00486    0.02802
 59 H     0.00614    0.00106    0.00815
 60 H     0.00804    0.00558   -0.00218
 61 H    -0.00499   -0.00041    0.00236
 62 H    -0.00606   -0.02364    0.00484
 63 H    -0.01846    0.00676    0.01454
 64 H    -0.00154   -0.00046    0.01409
 65 H     0.00516   -0.00426    0.00440
 66 O     0.17532    0.00284    0.22812
 67 O     0.01193    0.01903   -0.03966
 68 O     0.03826    0.01878   -0.03726
 69 O    -0.09524    0.03842    0.03316
 70 O     0.00252   -0.00254   -0.00569
 71 O    -0.02015   -0.00255   -0.01323
 72 O    -0.00846   -0.01117   -0.00954
 73 O    -0.00435    0.00080    0.00380

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152406    1.469264   14.199626    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443020    3.682675   14.185605    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739138    1.465907   14.196383    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023850    3.683722   14.202282    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309230    4.386160   16.352618    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015884    2.179449   16.320394    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726716    4.415258   16.271227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455892    2.180153   16.290093    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732374    5.919235   14.193894    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019055    8.136250   14.193928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299747    5.898225   14.208962    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582002    8.143843   14.185436    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585717    6.637619   16.276279    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295196    8.846374   16.301057    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017695    6.629565   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     6.303882    1.459220   14.198378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583245    3.687207   14.184607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164545    4.412744   16.267324    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583648    2.186675   16.322699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160701    5.913501   14.189226    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446385    8.136740   14.182713    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726355    8.858046   16.273194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441333    6.635365   16.300434    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158258    8.856074   16.262489    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325891    1.796691   19.633537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.215911    2.722453   17.764550    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592104    2.483969   19.975083    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017659    4.641736   19.661790    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187577    4.532279   18.584230    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750511    3.989642   19.662737    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370434    4.907995   18.532757    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728222    1.509717   20.257416    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670422    3.095425   20.283961    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358585    6.176502   19.669066    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355345    7.072625   18.561237    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097794    6.830739   20.117757    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020500    8.995098   19.661540    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190368    8.934573   18.578013    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801172    8.459206   19.698355    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374614    9.338672   18.535624    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661033    5.902219   20.074197    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603135    7.625853   20.088225    ( 0.0000,  0.0000,  0.0000)
  66 O      7.525640    2.656875   19.561066    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033660    4.594733   19.577634    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356267    0.386252   19.542894    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176271    2.313204   20.645460    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492083    7.022204   19.562336    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035226    8.902191   19.573465    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322354    4.844535   19.538479    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105541    6.772157   20.466094    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:15:54  -5.23   +inf  -269.710458    3             
iter:   2  09:17:00  -5.60  -3.75  -269.709808    3             
iter:   3  09:18:06  -6.16  -3.83  -269.709410    2             
iter:   4  09:19:12  -5.93  -4.26  -269.709311    3             
iter:   5  09:20:18  -6.68  -4.45  -269.709258    2             
iter:   6  09:21:24  -6.78  -4.52  -269.709247    2             
iter:   7  09:22:30  -7.13  -4.79  -269.709259    2             
iter:   8  09:23:36  -8.33  -4.88  -269.709259    2             

Converged after 8 iterations.

Dipole moment: (45.581276, -4.248947, 0.163986) |e|*Ang

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

Kinetic:       -613.540916
Potential:     +459.616990
External:        +0.000000
XC:            -126.492212
Entropy (-ST):   -0.521840
Local:          +10.967799
--------------------------
Free energy:   -269.970179
Extrapolated:  -269.709259

Fermi level: -2.18914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46120    0.23456
  0   296     -2.42142    0.22769
  0   297     -2.27396    0.17505
  0   298     -1.92890    0.01725

  1   295     -2.51822    0.24103
  1   296     -2.48230    0.23735
  1   297     -2.37370    0.21590
  1   298     -2.28619    0.18131



Forces in eV/Ang:
  0 Cu    0.00342   -0.01055    0.03116
  1 Cu    0.00278   -0.00168    0.05247
  2 Cu    0.00632    0.00044    0.04692
  3 Cu   -0.00343    0.00089    0.04571
  4 Cu    0.00985   -0.00780   -0.02775
  5 Cu   -0.01087    0.00278    0.00014
  6 Cu   -0.02275   -0.02100   -0.05105
  7 Cu    0.00549   -0.02056   -0.03916
  8 Cu    0.00247   -0.00141   -0.00119
  9 Cu   -0.00130   -0.00103    0.00212
 10 Cu    0.00760    0.00220    0.00128
 11 Cu    0.00736   -0.00250    0.00912
 12 Cu    0.02926   -0.04526    0.05165
 13 Cu    0.01228   -0.01122    0.01933
 14 Cu    0.00528   -0.00211   -0.01177
 15 Cu    0.02172   -0.00598   -0.01430
 16 Cu   -0.00541    0.00286    0.05377
 17 Cu    0.00309   -0.00155    0.04131
 18 Cu    0.00250    0.01360    0.02830
 19 Cu   -0.01475    0.00107    0.04801
 20 Cu   -0.01129   -0.03792   -0.00767
 21 Cu    0.00431   -0.01502   -0.01154
 22 Cu   -0.01352    0.00490   -0.05935
 23 Cu    0.00277   -0.00237   -0.00625
 24 Cu   -0.00127   -0.00512   -0.00438
 25 Cu    0.00271   -0.01328    0.00989
 26 Cu   -0.00006   -0.00023   -0.00259
 27 Cu    0.00429   -0.01126   -0.00854
 28 Cu    0.00001   -0.01863   -0.00911
 29 Cu    0.00843   -0.01780   -0.00798
 30 Cu   -0.00780    0.00050    0.05283
 31 Cu    0.00131   -0.00040    0.04212
 32 Cu    0.00218   -0.00819   -0.07077
 33 Cu    0.00625   -0.02123   -0.08630
 34 Cu   -0.00284   -0.00587   -0.00975
 35 Cu    0.00436    0.00213   -0.01839
 36 Cu    0.01370   -0.00358   -0.01094
 37 Cu    0.02028   -0.01811   -0.05708
 38 Cu    0.00514    0.00379    0.04743
 39 Cu    0.01321    0.00108    0.05395
 40 Cu   -0.00611   -0.01048   -0.04707
 41 Cu    0.01022   -0.01530   -0.05080
 42 Cu    0.00356   -0.00585   -0.03016
 43 Cu    0.00166   -0.00218   -0.00240
 44 Cu    0.00483   -0.00417   -0.01050
 45 Cu    0.00292   -0.00533   -0.01060
 46 Cu    0.00535   -0.00323   -0.01163
 47 Cu    0.00952   -0.01485   -0.01950
 48 H     0.01458    0.05921    0.10828
 49 H    -0.18604    0.22485   -0.41635
 50 H     0.09836    0.05721    0.13086
 51 H    -0.00713   -0.00118    0.00016
 52 H    -0.00624    0.00315   -0.00047
 53 H    -0.03009   -0.01982    0.02387
 54 H    -0.00394   -0.01734    0.00570
 55 H    -0.01916    0.01039    0.01389
 56 H    -0.05189   -0.00635    0.01580
 57 H     0.01202   -0.01055    0.00641
 58 H     0.00200   -0.00424    0.01586
 59 H     0.00336    0.00084    0.00874
 60 H    -0.00583    0.00717   -0.00248
 61 H    -0.00550   -0.00009    0.00018
 62 H     0.01261    0.00374   -0.00108
 63 H    -0.01800    0.00864   -0.00349
 64 H    -0.00209   -0.00190    0.01202
 65 H     0.00395   -0.00363    0.00384
 66 O     0.08208    0.08357    0.24234
 67 O    -0.00888    0.02266   -0.01235
 68 O     0.02260   -0.01913   -0.01150
 69 O    -0.06937   -0.00137    0.04371
 70 O     0.00705   -0.00605    0.00748
 71 O    -0.00393   -0.00331   -0.01115
 72 O    -0.00697   -0.00643   -0.00349
 73 O    -0.00021    0.00194    0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152447    1.469263   14.199604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443019    3.682678   14.185658    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739147    1.465937   14.196444    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023866    3.683714   14.202331    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309352    4.385994   16.352806    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.015993    2.179454   16.320622    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726719    4.415280   16.271227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455919    2.180160   16.290111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732393    5.919232   14.193888    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019043    8.136244   14.193950    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299760    5.898199   14.208985    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582005    8.143866   14.185452    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585752    6.637583   16.276274    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295198    8.846360   16.301160    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017737    6.629539   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     6.303843    1.459182   14.198355    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583279    3.687228   14.184517    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164579    4.412744   16.267337    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583663    2.186716   16.322561    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160728    5.913489   14.189206    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446403    8.136737   14.182688    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726342    8.858093   16.273211    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441354    6.635382   16.300395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158290    8.856067   16.262481    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325250    1.797572   19.633403    ( 0.0000,  0.0000,  0.0000)
  49 H      7.215223    2.722576   17.764228    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591759    2.484021   19.975071    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017607    4.641469   19.661807    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187567    4.532073   18.584445    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750382    3.989748   19.662544    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370560    4.907982   18.532738    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728437    1.509732   20.257395    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670570    3.095014   20.284152    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358645    6.176530   19.669143    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355377    7.072657   18.561445    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097906    6.830764   20.117656    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020708    8.995331   19.661590    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190344    8.934715   18.578037    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800958    8.459116   19.698361    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374730    9.338496   18.535602    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661069    5.902202   20.074291    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603190    7.625764   20.088231    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526484    2.655819   19.560406    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033937    4.594539   19.577241    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356434    0.386739   19.542416    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175952    2.313631   20.645517    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492033    7.022274   19.562254    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035072    8.902349   19.573405    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322301    4.844408   19.538320    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105517    6.772135   20.466071    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:25:23  -5.40   +inf  -269.709678    3             
iter:   2  09:26:29  -6.06  -3.91  -269.709539    3             
iter:   3  09:27:35  -6.62  -4.06  -269.709314    2             
iter:   4  09:28:41  -6.20  -4.29  -269.709257    3             
iter:   5  09:29:47  -6.61  -4.49  -269.709191    2             
iter:   6  09:30:53  -7.05  -4.75  -269.709182    2             
iter:   7  09:31:59  -6.85  -4.72  -269.709220    2             
iter:   8  09:33:05  -8.15  -4.87  -269.709212    2             

Converged after 8 iterations.

Dipole moment: (45.565226, -4.257560, 0.166522) |e|*Ang

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

Kinetic:       -613.455387
Potential:     +459.559534
External:        +0.000000
XC:            -126.519779
Entropy (-ST):   -0.521825
Local:          +10.967333
--------------------------
Free energy:   -269.970124
Extrapolated:  -269.709212

Fermi level: -2.18817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46020    0.23455
  0   296     -2.42047    0.22769
  0   297     -2.27301    0.17506
  0   298     -1.92794    0.01725

  1   295     -2.51728    0.24103
  1   296     -2.48131    0.23734
  1   297     -2.37249    0.21583
  1   298     -2.28523    0.18131



Forces in eV/Ang:
  0 Cu    0.00315   -0.01066    0.02671
  1 Cu    0.00267   -0.00190    0.04855
  2 Cu    0.00645    0.00026    0.04246
  3 Cu   -0.00354    0.00056    0.04171
  4 Cu    0.00984   -0.00776   -0.02695
  5 Cu   -0.01096    0.00329    0.00027
  6 Cu   -0.02275   -0.02094   -0.05042
  7 Cu    0.00550   -0.02021   -0.03892
  8 Cu    0.00193   -0.00082   -0.00069
  9 Cu   -0.00123   -0.00129    0.00182
 10 Cu    0.00790    0.00261    0.00128
 11 Cu    0.00736   -0.00233    0.00891
 12 Cu    0.02883   -0.04411    0.04831
 13 Cu    0.01181   -0.01169    0.01545
 14 Cu    0.00504   -0.00146   -0.01566
 15 Cu    0.02171   -0.00604   -0.01749
 16 Cu   -0.00527    0.00303    0.04982
 17 Cu    0.00328   -0.00135    0.03685
 18 Cu    0.00232    0.01370    0.02427
 19 Cu   -0.01482    0.00127    0.04372
 20 Cu   -0.01131   -0.03797   -0.00746
 21 Cu    0.00446   -0.01542   -0.01107
 22 Cu   -0.01370    0.00455   -0.05924
 23 Cu    0.00336   -0.00268   -0.00577
 24 Cu   -0.00083   -0.00527   -0.00363
 25 Cu    0.00233   -0.01351    0.01053
 26 Cu   -0.00064   -0.00010   -0.00186
 27 Cu    0.00363   -0.01066   -0.01144
 28 Cu   -0.00002   -0.01972   -0.01240
 29 Cu    0.00846   -0.01761   -0.01043
 30 Cu   -0.00766    0.00035    0.04860
 31 Cu    0.00152   -0.00060    0.03818
 32 Cu    0.00227   -0.00778   -0.07064
 33 Cu    0.00631   -0.02134   -0.08600
 34 Cu   -0.00249   -0.00557   -0.00980
 35 Cu    0.00425    0.00177   -0.01853
 36 Cu    0.01430   -0.00314   -0.01410
 37 Cu    0.02079   -0.01876   -0.05936
 38 Cu    0.00518    0.00387    0.04334
 39 Cu    0.01309    0.00133    0.04949
 40 Cu   -0.00627   -0.01033   -0.04747
 41 Cu    0.01040   -0.01532   -0.05126
 42 Cu    0.00364   -0.00635   -0.03007
 43 Cu    0.00136   -0.00247   -0.00197
 44 Cu    0.00501   -0.00401   -0.00981
 45 Cu    0.00350   -0.00626   -0.01341
 46 Cu    0.00594   -0.00326   -0.01390
 47 Cu    0.00906   -0.01516   -0.02278
 48 H     0.05989   -0.01731    0.11383
 49 H    -0.18634    0.22485   -0.41790
 50 H     0.12881    0.06023    0.11757
 51 H     0.00549   -0.00188   -0.00197
 52 H    -0.00278    0.00197   -0.02307
 53 H    -0.03023   -0.02513    0.02311
 54 H    -0.00396   -0.01733    0.00063
 55 H    -0.01811    0.01394    0.01517
 56 H    -0.07115    0.02239    0.00201
 57 H     0.01031   -0.00779    0.00546
 58 H     0.00056   -0.00367    0.00469
 59 H     0.00057    0.00055    0.00955
 60 H    -0.01835    0.00866   -0.00272
 61 H    -0.00591    0.00016   -0.00227
 62 H     0.02868    0.02732   -0.00596
 63 H    -0.01769    0.01055   -0.01977
 64 H    -0.00250   -0.00305    0.01014
 65 H     0.00260   -0.00274    0.00332
 66 O    -0.00398    0.16161    0.25836
 67 O    -0.02780    0.02549    0.01590
 68 O     0.00801   -0.05171    0.01352
 69 O    -0.04581   -0.03643    0.05455
 70 O     0.01094   -0.00967    0.02135
 71 O     0.01064   -0.00431   -0.00700
 72 O    -0.00523   -0.00183    0.00374
 73 O     0.00430    0.00253    0.00488

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152495    1.469262   14.199580    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443018    3.682681   14.185721    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739160    1.465977   14.196517    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023885    3.683705   14.202389    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309499    4.385796   16.353027    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016123    2.179459   16.320891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726722    4.415308   16.271215    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455954    2.180169   16.290124    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732417    5.919228   14.193880    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019030    8.136237   14.193978    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299775    5.898167   14.209014    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582007    8.143893   14.185474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585793    6.637539   16.276260    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295200    8.846342   16.301277    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017790    6.629507   16.311886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303797    1.459138   14.198328    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583320    3.687252   14.184407    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164623    4.412746   16.267345    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583682    2.186764   16.322391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160759    5.913474   14.189182    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446426    8.136734   14.182658    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726328    8.858148   16.273225    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441380    6.635403   16.300344    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158328    8.856058   16.262460    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324803    1.798079   19.633270    ( 0.0000,  0.0000,  0.0000)
  49 H      7.214384    2.722717   17.763840    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591570    2.484110   19.974945    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017645    4.641135   19.661811    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187582    4.531812   18.584536    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750223    3.989843   19.662299    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370716    4.907967   18.532673    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728713    1.509788   20.257388    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670597    3.094735   20.284283    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358707    6.176586   19.669229    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355407    7.072700   18.561615    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098023    6.830794   20.117537    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020868    8.995628   19.661650    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190310    8.934891   18.578049    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800823    8.459191   19.698328    ( 0.0000,  0.0000,  0.0000)
  63 H      1.374874    9.338296   18.535450    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661109    5.902172   20.074392    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603248    7.625659   20.088235    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526878    2.655088   19.559696    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034132    4.594324   19.576959    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356528    0.387078   19.542015    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175746    2.313882   20.645659    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492003    7.022335   19.562255    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034997    8.902538   19.573353    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322246    4.844285   19.538176    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105518    6.772114   20.466047    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:34:52  -5.28   +inf  -269.710695    3             
iter:   2  09:35:59  -5.37  -3.67  -269.709912    3             
iter:   3  09:37:05  -6.04  -3.74  -269.709171    2             
iter:   4  09:38:11  -6.13  -4.38  -269.709105    2             
iter:   5  09:39:17  -6.88  -4.67  -269.709085    2             
iter:   6  09:40:23  -7.38  -4.66  -269.709078    2             
iter:   7  09:41:29  -7.28  -4.97  -269.709083    2             
iter:   8  09:42:35  -8.60  -5.06  -269.709084    2             

Converged after 8 iterations.

Dipole moment: (45.554330, -4.273395, 0.166645) |e|*Ang

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

Kinetic:       -613.357805
Potential:     +459.486001
External:        +0.000000
XC:            -126.541741
Entropy (-ST):   -0.521831
Local:          +10.965377
--------------------------
Free energy:   -269.969999
Extrapolated:  -269.709084

Fermi level: -2.18725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45924    0.23455
  0   296     -2.41958    0.22770
  0   297     -2.27212    0.17507
  0   298     -1.92702    0.01725

  1   295     -2.51639    0.24103
  1   296     -2.48039    0.23734
  1   297     -2.37177    0.21589
  1   298     -2.28430    0.18130



Forces in eV/Ang:
  0 Cu    0.00340   -0.01046    0.03044
  1 Cu    0.00274   -0.00171    0.05180
  2 Cu    0.00632    0.00047    0.04609
  3 Cu   -0.00342    0.00087    0.04493
  4 Cu    0.00988   -0.00781   -0.02733
  5 Cu   -0.01070    0.00301    0.00019
  6 Cu   -0.02301   -0.02105   -0.05100
  7 Cu    0.00529   -0.02045   -0.03911
  8 Cu    0.00185   -0.00129   -0.00068
  9 Cu   -0.00091   -0.00113    0.00134
 10 Cu    0.00825    0.00218    0.00101
 11 Cu    0.00746   -0.00255    0.00911
 12 Cu    0.02839   -0.04323    0.04999
 13 Cu    0.01123   -0.01156    0.01703
 14 Cu    0.00565   -0.00203   -0.01298
 15 Cu    0.02211   -0.00593   -0.01506
 16 Cu   -0.00538    0.00282    0.05302
 17 Cu    0.00314   -0.00154    0.04053
 18 Cu    0.00248    0.01351    0.02761
 19 Cu   -0.01474    0.00107    0.04725
 20 Cu   -0.01129   -0.03792   -0.00747
 21 Cu    0.00440   -0.01526   -0.01151
 22 Cu   -0.01364    0.00501   -0.05970
 23 Cu    0.00301   -0.00257   -0.00607
 24 Cu   -0.00086   -0.00500   -0.00416
 25 Cu    0.00271   -0.01338    0.01037
 26 Cu   -0.00037   -0.00062   -0.00227
 27 Cu    0.00386   -0.01095   -0.00907
 28 Cu    0.00017   -0.01948   -0.01090
 29 Cu    0.00855   -0.01789   -0.00807
 30 Cu   -0.00778    0.00056    0.05208
 31 Cu    0.00133   -0.00040    0.04136
 32 Cu    0.00222   -0.00812   -0.07086
 33 Cu    0.00656   -0.02132   -0.08664
 34 Cu   -0.00259   -0.00550   -0.00943
 35 Cu    0.00388    0.00191   -0.01752
 36 Cu    0.01411   -0.00278   -0.01211
 37 Cu    0.02113   -0.01963   -0.05816
 38 Cu    0.00513    0.00373    0.04663
 39 Cu    0.01314    0.00109    0.05321
 40 Cu   -0.00625   -0.01035   -0.04723
 41 Cu    0.01035   -0.01529   -0.05112
 42 Cu    0.00369   -0.00611   -0.03025
 43 Cu    0.00122   -0.00180   -0.00213
 44 Cu    0.00482   -0.00407   -0.01012
 45 Cu    0.00354   -0.00624   -0.01134
 46 Cu    0.00551   -0.00328   -0.01168
 47 Cu    0.00899   -0.01523   -0.02128
 48 H     0.08807   -0.06531    0.11694
 49 H    -0.18699    0.22513   -0.41913
 50 H     0.14562    0.06144    0.11004
 51 H     0.01213   -0.00229   -0.00336
 52 H    -0.00065    0.00111   -0.03705
 53 H    -0.03048   -0.02907    0.02245
 54 H    -0.00410   -0.01740   -0.00212
 55 H    -0.01888    0.01358    0.01495
 56 H    -0.08206    0.03884   -0.00585
 57 H     0.00923   -0.00630    0.00474
 58 H    -0.00022   -0.00345   -0.00191
 59 H    -0.00153    0.00019    0.01025
 60 H    -0.02596    0.00963   -0.00305
 61 H    -0.00614    0.00052   -0.00426
 62 H     0.03755    0.04015   -0.00859
 63 H    -0.01752    0.01183   -0.02900
 64 H    -0.00264   -0.00364    0.00872
 65 H     0.00142   -0.00176    0.00281
 66 O    -0.05724    0.21141    0.26738
 67 O    -0.03867    0.02652    0.03267
 68 O    -0.00032   -0.06982    0.02769
 69 O    -0.03137   -0.05495    0.06114
 70 O     0.01286   -0.01228    0.02795
 71 O     0.01946   -0.00517   -0.00523
 72 O    -0.00375    0.00184    0.00653
 73 O     0.00761    0.00242    0.00489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152548    1.469261   14.199555    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443017    3.682685   14.185791    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739177    1.466021   14.196601    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023908    3.683694   14.202458    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309664    4.385576   16.353280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016268    2.179464   16.321198    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726728    4.415339   16.271200    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.455995    2.180180   16.290141    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732445    5.919223   14.193869    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019015    8.136229   14.194008    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299794    5.898130   14.209046    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582009    8.143923   14.185498    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585839    6.637489   16.276247    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295203    8.846320   16.301411    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017851    6.629469   16.311844    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303744    1.459089   14.198298    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583364    3.687278   14.184284    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164673    4.412750   16.267356    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583704    2.186817   16.322202    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160793    5.913460   14.189154    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446451    8.136730   14.182624    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726314    8.858211   16.273243    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441410    6.635427   16.300289    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158369    8.856047   16.262432    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324618    1.798109   19.633146    ( 0.0000,  0.0000,  0.0000)
  49 H      7.213427    2.722872   17.763400    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591571    2.484233   19.974699    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017779    4.640747   19.661799    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187623    4.531506   18.584475    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750039    3.989914   19.662011    ( 0.0000,  0.0000,  0.0000)
  54 H      1.370894    4.907950   18.532561    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729034    1.509877   20.257394    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670485    3.094625   20.284340    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358765    6.176669   19.669320    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355431    7.072753   18.561728    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098135    6.830826   20.117408    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020962    8.995978   19.661716    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190266    8.935094   18.578044    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800784    8.459446   19.698254    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375040    9.338082   18.535160    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661152    5.902130   20.074493    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603305    7.625547   20.088234    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526720    2.654801   19.558983    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034220    4.594096   19.576829    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356532    0.387228   19.541733    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175686    2.313919   20.645892    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491997    7.022380   19.562346    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035019    8.902747   19.573314    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322196    4.844178   19.538055    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105552    6.772095   20.466022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:44:20  -5.76   +inf  -269.709467    2             
iter:   2  09:45:27  -6.17  -4.04  -269.709443    2             
iter:   3  09:46:33  -6.84  -4.16  -269.709257    2             
iter:   4  09:47:39  -6.62  -4.59  -269.709236    2             
iter:   5  09:48:45  -7.36  -4.88  -269.709225    2             
iter:   6  09:49:51  -8.12  -5.04  -269.709219    2             

Converged after 6 iterations.

Dipole moment: (45.550229, -4.297711, 0.167498) |e|*Ang

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

Kinetic:       -613.320635
Potential:     +459.457658
External:        +0.000000
XC:            -126.548156
Entropy (-ST):   -0.521847
Local:          +10.962838
--------------------------
Free energy:   -269.970143
Extrapolated:  -269.709219

Fermi level: -2.18709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45909    0.23455
  0   296     -2.41944    0.22770
  0   297     -2.27199    0.17509
  0   298     -1.92681    0.01724

  1   295     -2.51626    0.24104
  1   296     -2.48021    0.23734
  1   297     -2.37148    0.21585
  1   298     -2.28411    0.18129



Forces in eV/Ang:
  0 Cu    0.00332   -0.01033    0.02866
  1 Cu    0.00269   -0.00172    0.05021
  2 Cu    0.00631    0.00049    0.04421
  3 Cu   -0.00340    0.00081    0.04317
  4 Cu    0.00996   -0.00784   -0.02743
  5 Cu   -0.01062    0.00330   -0.00016
  6 Cu   -0.02320   -0.02107   -0.05139
  7 Cu    0.00526   -0.02027   -0.03943
  8 Cu    0.00156   -0.00123   -0.00090
  9 Cu   -0.00075   -0.00109    0.00044
 10 Cu    0.00847    0.00200    0.00020
 11 Cu    0.00734   -0.00238    0.00832
 12 Cu    0.02739   -0.04172    0.04815
 13 Cu    0.01055   -0.01164    0.01506
 14 Cu    0.00578   -0.00152   -0.01386
 15 Cu    0.02251   -0.00630   -0.01593
 16 Cu   -0.00534    0.00278    0.05128
 17 Cu    0.00318   -0.00150    0.03866
 18 Cu    0.00246    0.01340    0.02593
 19 Cu   -0.01467    0.00106    0.04544
 20 Cu   -0.01133   -0.03787   -0.00765
 21 Cu    0.00455   -0.01550   -0.01181
 22 Cu   -0.01378    0.00491   -0.06027
 23 Cu    0.00313   -0.00255   -0.00600
 24 Cu   -0.00058   -0.00519   -0.00411
 25 Cu    0.00255   -0.01315    0.01037
 26 Cu   -0.00067   -0.00099   -0.00224
 27 Cu    0.00351   -0.01030   -0.01017
 28 Cu    0.00022   -0.02070   -0.01297
 29 Cu    0.00841   -0.01782   -0.00890
 30 Cu   -0.00770    0.00059    0.05031
 31 Cu    0.00135   -0.00043    0.03961
 32 Cu    0.00217   -0.00796   -0.07137
 33 Cu    0.00673   -0.02134   -0.08732
 34 Cu   -0.00235   -0.00541   -0.00988
 35 Cu    0.00372    0.00188   -0.01746
 36 Cu    0.01466   -0.00173   -0.01390
 37 Cu    0.02152   -0.02061   -0.05856
 38 Cu    0.00512    0.00368    0.04482
 39 Cu    0.01305    0.00110    0.05140
 40 Cu   -0.00639   -0.01021   -0.04776
 41 Cu    0.01053   -0.01531   -0.05176
 42 Cu    0.00374   -0.00638   -0.03068
 43 Cu    0.00101   -0.00152   -0.00191
 44 Cu    0.00488   -0.00410   -0.00980
 45 Cu    0.00364   -0.00728   -0.01246
 46 Cu    0.00571   -0.00327   -0.01260
 47 Cu    0.00899   -0.01578   -0.02248
 48 H     0.09289   -0.07471    0.11664
 49 H    -0.18817    0.22540   -0.41992
 50 H     0.14630    0.06069    0.10913
 51 H     0.01178   -0.00305   -0.00358
 52 H    -0.00032    0.00023   -0.03994
 53 H    -0.03085   -0.03083    0.02187
 54 H    -0.00399   -0.01764   -0.00202
 55 H    -0.02073    0.00982    0.01371
 56 H    -0.08286    0.03969   -0.00596
 57 H     0.00900   -0.00617    0.00471
 58 H    -0.00029   -0.00336   -0.00303
 59 H    -0.00246   -0.00008    0.01070
 60 H    -0.02706    0.01054   -0.00327
 61 H    -0.00617    0.00125   -0.00562
 62 H     0.03754    0.04045   -0.00845
 63 H    -0.01733    0.01196   -0.03017
 64 H    -0.00243   -0.00348    0.00829
 65 H     0.00073   -0.00103    0.00259
 66 O    -0.06931    0.22158    0.27183
 67 O    -0.04188    0.02167    0.03896
 68 O    -0.00304   -0.07229    0.03269
 69 O    -0.02950   -0.05728    0.06326
 70 O     0.01245   -0.01303    0.02975
 71 O     0.01992   -0.00224   -0.00316
 72 O    -0.00325    0.00299    0.00728
 73 O     0.00672    0.00207    0.00450

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152603    1.469260   14.199527    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443017    3.682690   14.185864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739198    1.466071   14.196690    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023933    3.683683   14.202532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309842    4.385343   16.353555    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016423    2.179468   16.321531    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726735    4.415373   16.271180    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456043    2.180193   16.290158    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732477    5.919216   14.193855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019000    8.136221   14.194040    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299814    5.898089   14.209083    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582010    8.143954   14.185526    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585888    6.637434   16.276231    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295207    8.846292   16.301551    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.017919    6.629427   16.311797    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303688    1.459036   14.198264    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583412    3.687307   14.184151    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164732    4.412760   16.267361    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583730    2.186871   16.321998    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160829    5.913446   14.189124    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446479    8.136726   14.182586    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726300    8.858275   16.273260    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441443    6.635453   16.300228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158414    8.856034   16.262394    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324685    1.797682   19.633024    ( 0.0000,  0.0000,  0.0000)
  49 H      7.212369    2.723036   17.762916    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591746    2.484384   19.974342    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017999    4.640309   19.661772    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187688    4.531159   18.584268    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749831    3.989957   19.661682    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371091    4.907930   18.532406    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729386    1.509981   20.257413    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670243    3.094667   20.284335    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358819    6.176777   19.669415    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355450    7.072815   18.561787    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098241    6.830859   20.117272    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020993    8.996378   19.661786    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190215    8.935320   18.578019    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800833    8.459860   19.698145    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375224    9.337859   18.534745    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661198    5.902076   20.074592    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603358    7.625431   20.088227    ( 0.0000,  0.0000,  0.0000)
  66 O      7.526034    2.654946   19.558282    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034203    4.593843   19.576854    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356447    0.387202   19.541573    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175765    2.313759   20.646207    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492009    7.022407   19.562525    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035128    8.902984   19.573292    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322151    4.844092   19.537957    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105610    6.772076   20.465997    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:51:37  -5.96   +inf  -269.709868    2             
iter:   2  09:52:43  -6.51  -4.21  -269.709729    2             
iter:   3  09:53:49  -7.27  -4.26  -269.709696    2             
iter:   4  09:54:55  -6.79  -4.61  -269.709660    2             
iter:   5  09:56:01  -7.33  -4.74  -269.709667    2             
iter:   6  09:57:08  -7.70  -4.94  -269.709666    2             

Converged after 6 iterations.

Dipole moment: (45.552732, -4.330489, 0.166670) |e|*Ang

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

Kinetic:       -613.338958
Potential:     +459.472726
External:        +0.000000
XC:            -126.540021
Entropy (-ST):   -0.521835
Local:          +10.957504
--------------------------
Free energy:   -269.970583
Extrapolated:  -269.709666

Fermi level: -2.18745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45946    0.23455
  0   296     -2.41982    0.22771
  0   297     -2.27237    0.17510
  0   298     -1.92723    0.01725

  1   295     -2.51664    0.24104
  1   296     -2.48057    0.23734
  1   297     -2.37193    0.21588
  1   298     -2.28452    0.18131



Forces in eV/Ang:
  0 Cu    0.00332   -0.01031    0.02941
  1 Cu    0.00265   -0.00172    0.05104
  2 Cu    0.00626    0.00045    0.04487
  3 Cu   -0.00339    0.00079    0.04391
  4 Cu    0.01012   -0.00786   -0.02623
  5 Cu   -0.01035    0.00346    0.00067
  6 Cu   -0.02365   -0.02112   -0.05037
  7 Cu    0.00508   -0.02022   -0.03837
  8 Cu    0.00140   -0.00153   -0.00080
  9 Cu    0.00007   -0.00123   -0.00011
 10 Cu    0.00902    0.00202    0.00009
 11 Cu    0.00725   -0.00227    0.00820
 12 Cu    0.02620   -0.03894    0.04724
 13 Cu    0.00843   -0.01212    0.01383
 14 Cu    0.00617   -0.00114   -0.01230
 15 Cu    0.02211   -0.00667   -0.01394
 16 Cu   -0.00536    0.00284    0.05202
 17 Cu    0.00320   -0.00144    0.03937
 18 Cu    0.00247    0.01340    0.02675
 19 Cu   -0.01463    0.00107    0.04618
 20 Cu   -0.01131   -0.03790   -0.00651
 21 Cu    0.00461   -0.01564   -0.01070
 22 Cu   -0.01403    0.00523   -0.05960
 23 Cu    0.00371   -0.00277   -0.00567
 24 Cu   -0.00014   -0.00516   -0.00377
 25 Cu    0.00242   -0.01303    0.01086
 26 Cu   -0.00105   -0.00141   -0.00202
 27 Cu    0.00308   -0.00964   -0.00936
 28 Cu    0.00084   -0.02199   -0.01331
 29 Cu    0.00847   -0.01814   -0.00810
 30 Cu   -0.00765    0.00054    0.05105
 31 Cu    0.00137   -0.00048    0.04028
 32 Cu    0.00208   -0.00813   -0.07047
 33 Cu    0.00707   -0.02148   -0.08675
 34 Cu   -0.00258   -0.00556   -0.01001
 35 Cu    0.00311    0.00201   -0.01727
 36 Cu    0.01577   -0.00140   -0.01312
 37 Cu    0.02441   -0.02320   -0.05917
 38 Cu    0.00513    0.00373    0.04542
 39 Cu    0.01298    0.00112    0.05203
 40 Cu   -0.00664   -0.01014   -0.04701
 41 Cu    0.01077   -0.01527   -0.05097
 42 Cu    0.00400   -0.00654   -0.03000
 43 Cu    0.00055   -0.00103   -0.00171
 44 Cu    0.00491   -0.00395   -0.00949
 45 Cu    0.00342   -0.00781   -0.01160
 46 Cu    0.00610   -0.00301   -0.01144
 47 Cu    0.00887   -0.01531   -0.02092
 48 H     0.07579   -0.04586    0.11379
 49 H    -0.18840    0.22577   -0.41947
 50 H     0.13158    0.05848    0.11638
 51 H     0.00428   -0.00190   -0.00258
 52 H    -0.00184    0.00136   -0.03134
 53 H    -0.03121   -0.03148    0.02254
 54 H    -0.00443   -0.01759    0.00095
 55 H    -0.02448    0.00303    0.01200
 56 H    -0.07302    0.02654    0.00115
 57 H     0.00933   -0.00772    0.00494
 58 H     0.00031   -0.00385    0.00104
 59 H    -0.00273   -0.00064    0.01154
 60 H    -0.02250    0.00928   -0.00342
 61 H    -0.00597    0.00090   -0.00577
 62 H     0.02952    0.02761   -0.00528
 63 H    -0.01787    0.01223   -0.02237
 64 H    -0.00216   -0.00296    0.00812
 65 H    -0.00010    0.00027    0.00232
 66 O    -0.03489    0.20218    0.27162
 67 O    -0.03228    0.02389    0.03170
 68 O     0.00348   -0.05440    0.02179
 69 O    -0.03576   -0.03609    0.06200
 70 O     0.01037   -0.01285    0.02485
 71 O     0.01553   -0.00750   -0.00234
 72 O    -0.00155    0.00411    0.00566
 73 O     0.01045    0.00015    0.00455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152667    1.469257   14.199495    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443022    3.682696   14.185947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739229    1.466132   14.196795    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023965    3.683670   14.202621    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310048    4.385081   16.353880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016597    2.179471   16.321926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726748    4.415419   16.271159    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456103    2.180208   16.290184    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732519    5.919208   14.193837    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018986    8.136211   14.194080    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299839    5.898040   14.209131    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582007    8.143988   14.185562    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585943    6.637372   16.276213    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295215    8.846248   16.301712    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018002    6.629373   16.311742    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303619    1.458973   14.198222    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583465    3.687341   14.183991    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164810    4.412779   16.267366    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583774    2.186922   16.321756    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160869    5.913435   14.189088    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446513    8.136720   14.182542    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726284    8.858348   16.273282    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441485    6.635487   16.300157    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158465    8.856018   16.262346    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324976    1.796803   19.632870    ( 0.0000,  0.0000,  0.0000)
  49 H      7.211081    2.723222   17.762345    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592075    2.484573   19.973841    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018309    4.639769   19.661730    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187782    4.530731   18.583906    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749573    3.989972   19.661271    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371331    4.907906   18.532198    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729796    1.510086   20.257446    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669864    3.094832   20.284294    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358876    6.176919   19.669525    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355469    7.072892   18.561808    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098347    6.830896   20.117116    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020977    8.996874   19.661868    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190147    8.935598   18.577965    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800951    8.460446   19.697997    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375445    9.337602   18.534174    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661254    5.902007   20.074698    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603408    7.625302   20.088212    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524814    2.655515   19.557509    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034105    4.593539   19.577028    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356276    0.387046   19.541491    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175989    2.313448   20.646645    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492037    7.022418   19.562801    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035332    8.903256   19.573290    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322115    4.844022   19.537867    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105720    6.772047   20.465969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:58:54  -5.55   +inf  -269.710746    3             
iter:   2  10:00:00  -5.70  -3.80  -269.710706    2             
iter:   3  10:01:06  -6.45  -3.88  -269.710228    2             
iter:   4  10:02:12  -6.11  -4.37  -269.710227    3             
iter:   5  10:03:19  -7.05  -4.46  -269.710216    2             
iter:   6  10:04:25  -6.85  -4.57  -269.710196    2             
iter:   7  10:05:31  -7.75  -4.85  -269.710176    2             

Converged after 7 iterations.

Dipole moment: (45.560198, -4.371402, 0.166375) |e|*Ang

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

Kinetic:       -613.329587
Potential:     +459.450661
External:        +0.000000
XC:            -126.525090
Entropy (-ST):   -0.521865
Local:          +10.954773
--------------------------
Free energy:   -269.971108
Extrapolated:  -269.710176

Fermi level: -2.18844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46052    0.23456
  0   296     -2.42090    0.22772
  0   297     -2.27342    0.17513
  0   298     -1.92813    0.01723

  1   295     -2.51771    0.24104
  1   296     -2.48154    0.23734
  1   297     -2.37276    0.21583
  1   298     -2.28551    0.18131



Forces in eV/Ang:
  0 Cu    0.00329   -0.01055    0.02632
  1 Cu    0.00267   -0.00196    0.04793
  2 Cu    0.00634    0.00035    0.04184
  3 Cu   -0.00348    0.00057    0.04090
  4 Cu    0.00984   -0.00783   -0.02667
  5 Cu   -0.01036    0.00334    0.00006
  6 Cu   -0.02329   -0.02114   -0.05100
  7 Cu    0.00487   -0.02051   -0.03923
  8 Cu    0.00082   -0.00100   -0.00057
  9 Cu   -0.00038   -0.00112   -0.00045
 10 Cu    0.00924    0.00179    0.00029
 11 Cu    0.00771   -0.00250    0.00893
 12 Cu    0.02601   -0.03962    0.04546
 13 Cu    0.00926   -0.01203    0.01242
 14 Cu    0.00707   -0.00195   -0.01309
 15 Cu    0.02176   -0.00649   -0.01513
 16 Cu   -0.00529    0.00295    0.04908
 17 Cu    0.00323   -0.00134    0.03636
 18 Cu    0.00246    0.01358    0.02369
 19 Cu   -0.01473    0.00126    0.04307
 20 Cu   -0.01138   -0.03791   -0.00731
 21 Cu    0.00461   -0.01545   -0.01144
 22 Cu   -0.01376    0.00525   -0.06041
 23 Cu    0.00322   -0.00259   -0.00577
 24 Cu   -0.00039   -0.00500   -0.00358
 25 Cu    0.00258   -0.01342    0.01096
 26 Cu   -0.00091   -0.00139   -0.00223
 27 Cu    0.00299   -0.00993   -0.01134
 28 Cu    0.00078   -0.02052   -0.01530
 29 Cu    0.00830   -0.01835   -0.00994
 30 Cu   -0.00770    0.00042    0.04803
 31 Cu    0.00144   -0.00062    0.03741
 32 Cu    0.00232   -0.00799   -0.07115
 33 Cu    0.00706   -0.02144   -0.08718
 34 Cu   -0.00196   -0.00484   -0.00862
 35 Cu    0.00320    0.00148   -0.01561
 36 Cu    0.01510   -0.00225   -0.01544
 37 Cu    0.02434   -0.02380   -0.05997
 38 Cu    0.00507    0.00382    0.04257
 39 Cu    0.01305    0.00135    0.04899
 40 Cu   -0.00640   -0.01012   -0.04783
 41 Cu    0.01061   -0.01524   -0.05195
 42 Cu    0.00380   -0.00641   -0.03049
 43 Cu    0.00080   -0.00120   -0.00175
 44 Cu    0.00510   -0.00413   -0.00967
 45 Cu    0.00416   -0.00765   -0.01356
 46 Cu    0.00635   -0.00329   -0.01388
 47 Cu    0.00842   -0.01417   -0.02241
 48 H     0.03681    0.01965    0.10708
 49 H    -0.18942    0.22630   -0.41894
 50 H     0.10114    0.05416    0.12985
 51 H    -0.00942   -0.00068   -0.00075
 52 H    -0.00481    0.00255   -0.01150
 53 H    -0.03158   -0.02975    0.02319
 54 H    -0.00495   -0.01762    0.00631
 55 H    -0.02865   -0.00544    0.00974
 56 H    -0.05479    0.00132    0.01421
 57 H     0.01060   -0.01095    0.00558
 58 H     0.00156   -0.00450    0.01017
 59 H    -0.00191   -0.00123    0.01220
 60 H    -0.01228    0.00764   -0.00341
 61 H    -0.00541    0.00091   -0.00504
 62 H     0.01430    0.00440    0.00003
 63 H    -0.01860    0.01175   -0.00631
 64 H    -0.00147   -0.00174    0.00878
 65 H    -0.00013    0.00083    0.00256
 66 O     0.04435    0.13814    0.26449
 67 O    -0.01376    0.02086    0.01016
 68 O     0.01733   -0.02280    0.00107
 69 O    -0.05492   -0.00030    0.05185
 70 O     0.00658   -0.00997    0.01432
 71 O     0.00357   -0.00867   -0.00235
 72 O    -0.00171    0.00268    0.00098
 73 O     0.00959   -0.00123    0.00416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152740    1.469256   14.199458    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443029    3.682705   14.186044    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739277    1.466211   14.196927    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024008    3.683653   14.202740    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310294    4.384774   16.354269    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016806    2.179473   16.322405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726775    4.415476   16.271129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456178    2.180226   16.290218    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732572    5.919196   14.193812    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018970    8.136199   14.194133    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299872    5.897975   14.209195    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582000    8.144026   14.185610    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586006    6.637295   16.276179    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295228    8.846191   16.301893    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018108    6.629298   16.311663    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303537    1.458901   14.198176    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583527    3.687380   14.183800    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164913    4.412806   16.267353    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583843    2.186968   16.321460    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160916    5.913426   14.189044    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446557    8.136713   14.182485    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726269    8.858435   16.273297    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441542    6.635528   16.300057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158525    8.856007   16.262273    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325359    1.795662   19.632617    ( 0.0000,  0.0000,  0.0000)
  49 H      7.209456    2.723436   17.761663    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592448    2.484791   19.973206    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018670    4.639082   19.661677    ( 0.0000,  0.0000,  0.0000)
  52 H      4.187896    4.530192   18.583436    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749237    3.989956   19.660741    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371632    4.907873   18.531943    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730262    1.510137   20.257493    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669390    3.095020   20.284292    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358944    6.177091   19.669662    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355496    7.072987   18.561829    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098462    6.830933   20.116937    ( 0.0000,  0.0000,  0.0000)
  60 H      3.020956    8.997503   19.661969    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190059    8.935949   18.577870    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801079    8.461140   19.697826    ( 0.0000,  0.0000,  0.0000)
  63 H      1.375714    9.337296   18.533478    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661329    5.901924   20.074820    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603454    7.625158   20.088184    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523301    2.656314   19.556578    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034004    4.593139   19.577286    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356064    0.386896   19.541395    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176316    2.313143   20.647194    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492062    7.022425   19.563157    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035602    8.903576   19.573317    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322089    4.843971   19.537756    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105898    6.771994   20.465933    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:08:24  -5.37   +inf  -269.710981    3             
iter:   2  10:09:30  -6.21  -3.93  -269.710589    3             
iter:   3  10:10:36  -6.60  -4.12  -269.710530    2             
iter:   4  10:11:42  -6.43  -4.19  -269.710414    3             
iter:   5  10:12:48  -6.49  -4.38  -269.710448    2             
iter:   6  10:13:54  -6.94  -4.67  -269.710421    2             
iter:   7  10:15:00  -6.72  -4.69  -269.710403    2             
iter:   8  10:16:06  -8.10  -4.86  -269.710399    2             

Converged after 8 iterations.

Dipole moment: (45.568741, -4.419218, 0.164187) |e|*Ang

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

Kinetic:       -613.468587
Potential:     +459.554431
External:        +0.000000
XC:            -126.488491
Entropy (-ST):   -0.521873
Local:          +10.953184
--------------------------
Free energy:   -269.971336
Extrapolated:  -269.710399

Fermi level: -2.18925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46136    0.23457
  0   296     -2.42170    0.22772
  0   297     -2.27424    0.17514
  0   298     -1.92894    0.01724

  1   295     -2.51851    0.24104
  1   296     -2.48232    0.23734
  1   297     -2.37377    0.21589
  1   298     -2.28633    0.18132



Forces in eV/Ang:
  0 Cu    0.00327   -0.01029    0.03070
  1 Cu    0.00273   -0.00156    0.05211
  2 Cu    0.00616    0.00047    0.04618
  3 Cu   -0.00354    0.00097    0.04511
  4 Cu    0.00987   -0.00769   -0.02661
  5 Cu   -0.01022    0.00353    0.00005
  6 Cu   -0.02367   -0.02111   -0.05123
  7 Cu    0.00470   -0.02035   -0.03926
  8 Cu    0.00074   -0.00120   -0.00108
  9 Cu    0.00023   -0.00118   -0.00158
 10 Cu    0.00938    0.00202   -0.00062
 11 Cu    0.00770   -0.00268    0.00838
 12 Cu    0.02548   -0.03918    0.04677
 13 Cu    0.00868   -0.01155    0.01354
 14 Cu    0.00767   -0.00307   -0.00991
 15 Cu    0.02189   -0.00600   -0.01268
 16 Cu   -0.00523    0.00276    0.05311
 17 Cu    0.00333   -0.00159    0.04073
 18 Cu    0.00244    0.01334    0.02801
 19 Cu   -0.01459    0.00093    0.04734
 20 Cu   -0.01108   -0.03805   -0.00709
 21 Cu    0.00466   -0.01574   -0.01154
 22 Cu   -0.01373    0.00559   -0.06086
 23 Cu    0.00297   -0.00317   -0.00664
 24 Cu    0.00013   -0.00481   -0.00474
 25 Cu    0.00310   -0.01358    0.01015
 26 Cu   -0.00058   -0.00199   -0.00318
 27 Cu    0.00337   -0.01010   -0.00898
 28 Cu    0.00162   -0.01992   -0.01409
 29 Cu    0.00862   -0.01901   -0.00779
 30 Cu   -0.00751    0.00064    0.05224
 31 Cu    0.00144   -0.00034    0.04139
 32 Cu    0.00235   -0.00815   -0.07129
 33 Cu    0.00750   -0.02133   -0.08793
 34 Cu   -0.00181   -0.00438   -0.00884
 35 Cu    0.00270    0.00158   -0.01469
 36 Cu    0.01492   -0.00222   -0.01350
 37 Cu    0.02501   -0.02468   -0.05834
 38 Cu    0.00504    0.00367    0.04668
 39 Cu    0.01282    0.00098    0.05337
 40 Cu   -0.00672   -0.01024   -0.04778
 41 Cu    0.01062   -0.01543   -0.05208
 42 Cu    0.00383   -0.00660   -0.03083
 43 Cu    0.00033   -0.00074   -0.00223
 44 Cu    0.00436   -0.00392   -0.01030
 45 Cu    0.00405   -0.00737   -0.01151
 46 Cu    0.00550   -0.00347   -0.01181
 47 Cu    0.00808   -0.01400   -0.01998
 48 H    -0.01281    0.10300    0.09825
 49 H    -0.19098    0.22726   -0.41805
 50 H     0.06285    0.04950    0.14649
 51 H    -0.02520    0.00075    0.00139
 52 H    -0.00873    0.00401    0.01482
 53 H    -0.03126   -0.02550    0.02371
 54 H    -0.00526   -0.01723    0.01253
 55 H    -0.03063   -0.01108    0.00925
 56 H    -0.03374   -0.02730    0.02924
 57 H     0.01241   -0.01484    0.00626
 58 H     0.00332   -0.00526    0.02198
 59 H     0.00029   -0.00189    0.01231
 60 H     0.00074    0.00560   -0.00336
 61 H    -0.00487    0.00083   -0.00249
 62 H    -0.00325   -0.02244    0.00593
 63 H    -0.01923    0.01044    0.01296
 64 H    -0.00047   -0.00037    0.00960
 65 H     0.00067    0.00050    0.00312
 66 O     0.14068    0.05653    0.25534
 67 O     0.00690    0.01648   -0.01969
 68 O     0.03267    0.01194   -0.02382
 69 O    -0.07928    0.03433    0.03772
 70 O     0.00250   -0.00587   -0.00138
 71 O    -0.01110   -0.00872   -0.00588
 72 O    -0.00309   -0.00077   -0.00644
 73 O     0.00507   -0.00169    0.00287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152821    1.469255   14.199412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443042    3.682717   14.186150    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739344    1.466313   14.197082    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024066    3.683632   14.202889    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310581    4.384418   16.354741    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017048    2.179476   16.322988    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726823    4.415538   16.271112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456271    2.180254   16.290275    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732638    5.919177   14.193769    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018957    8.136187   14.194192    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299918    5.897890   14.209273    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581989    8.144066   14.185665    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586082    6.637199   16.276143    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295253    8.846122   16.302104    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018243    6.629195   16.311570    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303439    1.458822   14.198123    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583595    3.687424   14.183582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165043    4.412844   16.267334    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583943    2.187003   16.321122    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160967    5.913422   14.188987    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446607    8.136704   14.182410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726254    8.858538   16.273319    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441609    6.635578   16.299936    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158591    8.856002   16.262188    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325495    1.794825   19.632173    ( 0.0000,  0.0000,  0.0000)
  49 H      7.207443    2.723684   17.760869    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592598    2.485011   19.972533    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018971    4.638238   19.661627    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188004    4.529542   18.583032    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748813    3.989937   19.660077    ( 0.0000,  0.0000,  0.0000)
  54 H      1.371998    4.907833   18.531680    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730768    1.510081   20.257566    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668949    3.095024   20.284460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359041    6.177267   19.669836    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355545    7.073097   18.561939    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098601    6.830969   20.116735    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021028    8.998268   19.662089    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189949    8.936381   18.577742    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801088    8.461757   19.697670    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376027    9.336928   18.532784    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661432    5.901833   20.074966    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603502    7.624995   20.088145    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522164    2.656789   19.555405    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034052    4.592598   19.577418    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355917    0.387008   19.541102    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176589    2.313108   20.647761    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492055    7.022455   19.563487    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035839    8.903949   19.573350    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322066    4.843917   19.537567    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106120    6.771911   20.465880    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:17:53  -5.17   +inf  -269.711557    3             
iter:   2  10:18:59  -5.62  -3.78  -269.711185    2             
iter:   3  10:20:06  -6.28  -3.84  -269.710600    2             
iter:   4  10:21:12  -5.83  -4.30  -269.710464    3             
iter:   5  10:22:18  -6.86  -4.42  -269.710473    2             
iter:   6  10:23:24  -6.91  -4.57  -269.710444    2             
iter:   7  10:24:30  -7.24  -4.81  -269.710443    2             
iter:   8  10:25:36  -8.01  -4.91  -269.710446    2             

Converged after 8 iterations.

Dipole moment: (45.568640, -4.470356, 0.164106) |e|*Ang

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

Kinetic:       -613.601775
Potential:     +459.654882
External:        +0.000000
XC:            -126.456544
Entropy (-ST):   -0.521856
Local:          +10.953920
--------------------------
Free energy:   -269.971374
Extrapolated:  -269.710446

Fermi level: -2.19026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46244    0.23457
  0   296     -2.42281    0.22774
  0   297     -2.27529    0.17516
  0   298     -1.92996    0.01724

  1   295     -2.51961    0.24105
  1   296     -2.48330    0.23733
  1   297     -2.37458    0.21583
  1   298     -2.28740    0.18135



Forces in eV/Ang:
  0 Cu    0.00333   -0.01051    0.02629
  1 Cu    0.00265   -0.00188    0.04797
  2 Cu    0.00630    0.00037    0.04184
  3 Cu   -0.00347    0.00064    0.04086
  4 Cu    0.00979   -0.00767   -0.02556
  5 Cu   -0.00997    0.00361    0.00075
  6 Cu   -0.02354   -0.02111   -0.05059
  7 Cu    0.00442   -0.02061   -0.03885
  8 Cu    0.00015   -0.00064   -0.00060
  9 Cu   -0.00009   -0.00117   -0.00207
 10 Cu    0.00961    0.00133   -0.00058
 11 Cu    0.00785   -0.00261    0.00842
 12 Cu    0.02495   -0.03823    0.04409
 13 Cu    0.00909   -0.01231    0.01055
 14 Cu    0.00807   -0.00275   -0.01175
 15 Cu    0.02193   -0.00638   -0.01572
 16 Cu   -0.00529    0.00292    0.04914
 17 Cu    0.00325   -0.00141    0.03638
 18 Cu    0.00253    0.01351    0.02377
 19 Cu   -0.01471    0.00116    0.04303
 20 Cu   -0.01144   -0.03810   -0.00655
 21 Cu    0.00477   -0.01568   -0.01093
 22 Cu   -0.01378    0.00551   -0.06053
 23 Cu    0.00282   -0.00266   -0.00599
 24 Cu   -0.00023   -0.00490   -0.00385
 25 Cu    0.00261   -0.01358    0.01051
 26 Cu   -0.00083   -0.00197   -0.00295
 27 Cu    0.00286   -0.00956   -0.01036
 28 Cu    0.00085   -0.01992   -0.01664
 29 Cu    0.00783   -0.01825   -0.00934
 30 Cu   -0.00770    0.00046    0.04802
 31 Cu    0.00144   -0.00054    0.03741
 32 Cu    0.00243   -0.00790   -0.07070
 33 Cu    0.00755   -0.02137   -0.08713
 34 Cu   -0.00106   -0.00392   -0.00768
 35 Cu    0.00290    0.00090   -0.01316
 36 Cu    0.01490   -0.00217   -0.01662
 37 Cu    0.02484   -0.02546   -0.05961
 38 Cu    0.00500    0.00380    0.04259
 39 Cu    0.01301    0.00131    0.04903
 40 Cu   -0.00651   -0.01010   -0.04753
 41 Cu    0.01078   -0.01538   -0.05186
 42 Cu    0.00387   -0.00664   -0.03007
 43 Cu    0.00069   -0.00084   -0.00182
 44 Cu    0.00510   -0.00403   -0.00967
 45 Cu    0.00522   -0.00853   -0.01332
 46 Cu    0.00657   -0.00336   -0.01353
 47 Cu    0.00807   -0.01371   -0.02159
 48 H    -0.04638    0.15970    0.09129
 49 H    -0.19286    0.22803   -0.41816
 50 H     0.03924    0.04726    0.15673
 51 H    -0.03365    0.00178    0.00280
 52 H    -0.01122    0.00490    0.03392
 53 H    -0.03019   -0.02131    0.02400
 54 H    -0.00525   -0.01645    0.01636
 55 H    -0.02803   -0.00855    0.01262
 56 H    -0.02146   -0.04220    0.03803
 57 H     0.01361   -0.01741    0.00676
 58 H     0.00446   -0.00563    0.02968
 59 H     0.00298   -0.00258    0.01216
 60 H     0.00971    0.00406   -0.00303
 61 H    -0.00455    0.00074    0.00117
 62 H    -0.01267   -0.03709    0.00932
 63 H    -0.01948    0.00960    0.02492
 64 H     0.00055    0.00022    0.00994
 65 H     0.00184   -0.00040    0.00397
 66 O     0.20274    0.00282    0.25236
 67 O     0.01717    0.01316   -0.03884
 68 O     0.04077    0.02896   -0.03660
 69 O    -0.09526    0.04602    0.02737
 70 O     0.00104   -0.00232   -0.01039
 71 O    -0.02092   -0.00820   -0.00837
 72 O    -0.00491   -0.00451   -0.00914
 73 O    -0.00134   -0.00093    0.00208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152905    1.469260   14.199362    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443059    3.682732   14.186261    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739433    1.466435   14.197262    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024140    3.683606   14.203071    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.310906    4.384023   16.355277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017326    2.179475   16.323655    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726896    4.415609   16.271091    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456382    2.180287   16.290333    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732716    5.919153   14.193712    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018942    8.136175   14.194263    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299973    5.897783   14.209368    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581972    8.144108   14.185730    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586164    6.637087   16.276094    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295285    8.846042   16.302323    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018400    6.629067   16.311450    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303333    1.458741   14.198075    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583671    3.687467   14.183347    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165200    4.412892   16.267284    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584073    2.187023   16.320745    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161026    5.913424   14.188921    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446669    8.136692   14.182320    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726248    8.858651   16.273331    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441696    6.635637   16.299779    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158663    8.856007   16.262075    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325131    1.794724   19.631468    ( 0.0000,  0.0000,  0.0000)
  49 H      7.205043    2.723963   17.759977    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592353    2.485218   19.971896    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019148    4.637242   19.661590    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188084    4.528791   18.582839    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748308    3.989947   19.659279    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372430    4.907791   18.531437    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731328    1.509933   20.257706    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668625    3.094725   20.284887    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359174    6.177428   19.670050    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355626    7.073218   18.562196    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098783    6.830997   20.116510    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021266    8.999156   19.662231    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189817    8.936889   18.577603    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800905    8.462174   19.697559    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376376    9.336501   18.532191    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661572    5.901742   20.075137    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603559    7.624806   20.088098    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521890    2.656530   19.553965    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034330    4.591890   19.577273    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355899    0.387514   19.540511    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176693    2.313446   20.648258    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492004    7.022536   19.563722    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035966    8.904379   19.573369    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322033    4.843835   19.537275    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106336    6.771804   20.465806    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:27:23  -5.29   +inf  -269.712069    3             
iter:   2  10:28:29  -5.51  -3.73  -269.711460    2             
iter:   3  10:29:35  -6.19  -3.81  -269.710923    2             
iter:   4  10:30:41  -6.02  -4.37  -269.710872    2             
iter:   5  10:31:47  -7.41  -4.61  -269.710867    2             

Converged after 5 iterations.

Dipole moment: (45.555789, -4.517895, 0.165117) |e|*Ang

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

Kinetic:       -613.658062
Potential:     +459.696170
External:        +0.000000
XC:            -126.445626
Entropy (-ST):   -0.521844
Local:          +10.957573
--------------------------
Free energy:   -269.971789
Extrapolated:  -269.710867

Fermi level: -2.18941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46160    0.23458
  0   296     -2.42199    0.22775
  0   297     -2.27447    0.17518
  0   298     -1.92913    0.01724

  1   295     -2.51877    0.24105
  1   296     -2.48240    0.23733
  1   297     -2.37375    0.21584
  1   298     -2.28657    0.18136



Forces in eV/Ang:
  0 Cu    0.00333   -0.01026    0.02678
  1 Cu    0.00259   -0.00179    0.04863
  2 Cu    0.00628    0.00048    0.04223
  3 Cu   -0.00335    0.00069    0.04120
  4 Cu    0.01001   -0.00768   -0.02488
  5 Cu   -0.00972    0.00398    0.00123
  6 Cu   -0.02377   -0.02115   -0.05035
  7 Cu    0.00437   -0.02044   -0.03855
  8 Cu   -0.00003   -0.00048   -0.00070
  9 Cu   -0.00024   -0.00121   -0.00356
 10 Cu    0.00895    0.00042   -0.00247
 11 Cu    0.00705   -0.00228    0.00577
 12 Cu    0.02394   -0.03837    0.04423
 13 Cu    0.01024   -0.01211    0.01010
 14 Cu    0.00731   -0.00282   -0.01253
 15 Cu    0.02353   -0.00690   -0.01859
 16 Cu   -0.00533    0.00281    0.04958
 17 Cu    0.00322   -0.00148    0.03675
 18 Cu    0.00261    0.01329    0.02423
 19 Cu   -0.01460    0.00100    0.04337
 20 Cu   -0.01159   -0.03811   -0.00605
 21 Cu    0.00511   -0.01607   -0.01066
 22 Cu   -0.01400    0.00531   -0.06060
 23 Cu    0.00221   -0.00241   -0.00616
 24 Cu   -0.00014   -0.00527   -0.00481
 25 Cu    0.00226   -0.01269    0.00903
 26 Cu   -0.00069   -0.00237   -0.00369
 27 Cu    0.00295   -0.00853   -0.00942
 28 Cu    0.00015   -0.02038   -0.01771
 29 Cu    0.00684   -0.01694   -0.00854
 30 Cu   -0.00769    0.00057    0.04846
 31 Cu    0.00137   -0.00045    0.03782
 32 Cu    0.00227   -0.00764   -0.07049
 33 Cu    0.00771   -0.02130   -0.08719
 34 Cu    0.00007   -0.00376   -0.00863
 35 Cu    0.00338    0.00046   -0.01267
 36 Cu    0.01511   -0.00040   -0.01846
 37 Cu    0.02147   -0.02427   -0.05572
 38 Cu    0.00498    0.00371    0.04285
 39 Cu    0.01294    0.00122    0.04949
 40 Cu   -0.00668   -0.00990   -0.04747
 41 Cu    0.01105   -0.01552   -0.05195
 42 Cu    0.00387   -0.00694   -0.02977
 43 Cu    0.00078   -0.00052   -0.00196
 44 Cu    0.00496   -0.00387   -0.00923
 45 Cu    0.00550   -0.01013   -0.01321
 46 Cu    0.00649   -0.00334   -0.01282
 47 Cu    0.00873   -0.01538   -0.02244
 48 H    -0.04440    0.15585    0.08593
 49 H    -0.19697    0.22879   -0.42054
 50 H     0.04335    0.04824    0.15162
 51 H    -0.02931   -0.00112    0.00165
 52 H    -0.01026    0.00169    0.03406
 53 H    -0.02894   -0.01831    0.02120
 54 H    -0.00394   -0.01560    0.01476
 55 H    -0.02192    0.00010    0.01771
 56 H    -0.02643   -0.03296    0.03619
 57 H     0.01361   -0.01682    0.00635
 58 H     0.00452   -0.00501    0.02831
 59 H     0.00510   -0.00315    0.01108
 60 H     0.00966    0.00652   -0.00291
 61 H    -0.00507    0.00263    0.00382
 62 H    -0.00806   -0.02875    0.00675
 63 H    -0.01806    0.00889    0.02185
 64 H     0.00227    0.00023    0.00957
 65 H     0.00345   -0.00237    0.00452
 66 O     0.19952   -0.00587    0.24584
 67 O     0.01058   -0.00620   -0.03836
 68 O     0.03904    0.01805   -0.02956
 69 O    -0.09504    0.03557    0.02752
 70 O     0.00297    0.00156   -0.01147
 71 O    -0.02431    0.00758   -0.00631
 72 O    -0.00504   -0.00302   -0.01253
 73 O    -0.01222   -0.00111   -0.00055

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152989    1.469272   14.199307    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443076    3.682752   14.186366    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739543    1.466575   14.197454    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024228    3.683578   14.203271    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311265    4.383578   16.355894    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.017656    2.179467   16.324418    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.726993    4.415690   16.271056    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456532    2.180323   16.290361    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732802    5.919126   14.193632    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018928    8.136157   14.194339    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300039    5.897657   14.209472    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581948    8.144148   14.185801    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586254    6.636963   16.276035    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295317    8.845943   16.302540    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018576    6.628919   16.311302    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303228    1.458662   14.198021    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583759    3.687504   14.183095    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165393    4.412969   16.267176    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584205    2.187036   16.320367    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161092    5.913436   14.188843    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446743    8.136678   14.182213    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726258    8.858756   16.273329    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441804    6.635707   16.299583    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158748    8.856007   16.261918    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324199    1.795482   19.630394    ( 0.0000,  0.0000,  0.0000)
  49 H      7.202152    2.724300   17.758919    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591692    2.485423   19.971265    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019211    4.636042   19.661559    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188132    4.527900   18.582898    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747717    3.990018   19.658300    ( 0.0000,  0.0000,  0.0000)
  54 H      1.372948    4.907751   18.531205    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731996    1.509758   20.257997    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668376    3.094150   20.285629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359352    6.177571   19.670306    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355748    7.073356   18.562618    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099034    6.831011   20.116257    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021703    9.000210   19.662396    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189651    8.937497   18.577469    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800536    8.462418   19.697480    ( 0.0000,  0.0000,  0.0000)
  63 H      1.376766    9.336005   18.531702    ( 0.0000,  0.0000,  0.0000)
  64 H      4.661771    5.901649   20.075335    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603643    7.624569   20.088044    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522650    2.655326   19.552182    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034823    4.590809   19.576793    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356019    0.388389   19.539633    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176597    2.314137   20.648665    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491918    7.022714   19.563831    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035932    8.905017   19.573386    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321984    4.843732   19.536828    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106444    6.771669   20.465684    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:51  -4.93   +inf  -269.715764    3             
iter:   2  10:37:57  -4.87  -3.42  -269.714078    3             
iter:   3  10:39:03  -5.63  -3.50  -269.711685    2             
iter:   4  10:40:09  -6.01  -4.19  -269.711598    3             
iter:   5  10:41:15  -6.49  -4.43  -269.711558    2             
iter:   6  10:42:21  -6.91  -4.36  -269.711525    2             
iter:   7  10:43:27  -6.78  -4.73  -269.711545    2             
iter:   8  10:44:33  -8.20  -4.84  -269.711547    1             

Converged after 8 iterations.

Dipole moment: (45.530075, -4.578260, 0.164458) |e|*Ang

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

Kinetic:       -613.636400
Potential:     +459.681153
External:        +0.000000
XC:            -126.461283
Entropy (-ST):   -0.521830
Local:          +10.965898
--------------------------
Free energy:   -269.972462
Extrapolated:  -269.711547

Fermi level: -2.18877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46086    0.23456
  0   296     -2.42136    0.22775
  0   297     -2.27387    0.17519
  0   298     -1.92855    0.01725

  1   295     -2.51824    0.24106
  1   296     -2.48178    0.23733
  1   297     -2.37335    0.21591
  1   298     -2.28598    0.18138



Forces in eV/Ang:
  0 Cu    0.00337   -0.01042    0.03162
  1 Cu    0.00261   -0.00180    0.05320
  2 Cu    0.00616    0.00034    0.04702
  3 Cu   -0.00348    0.00085    0.04585
  4 Cu    0.01001   -0.00761   -0.02453
  5 Cu   -0.00940    0.00377    0.00145
  6 Cu   -0.02436   -0.02129   -0.05031
  7 Cu    0.00388   -0.02086   -0.03842
  8 Cu   -0.00002   -0.00117    0.00031
  9 Cu    0.00128   -0.00171   -0.00339
 10 Cu    0.00998    0.00088   -0.00121
 11 Cu    0.00764   -0.00291    0.00791
 12 Cu    0.02473   -0.03640    0.04598
 13 Cu    0.00768   -0.01275    0.01067
 14 Cu    0.00811   -0.00447   -0.00952
 15 Cu    0.02276   -0.00569   -0.01439
 16 Cu   -0.00523    0.00290    0.05409
 17 Cu    0.00343   -0.00146    0.04168
 18 Cu    0.00249    0.01340    0.02906
 19 Cu   -0.01469    0.00109    0.04828
 20 Cu   -0.01122   -0.03821   -0.00551
 21 Cu    0.00501   -0.01593   -0.01059
 22 Cu   -0.01399    0.00648   -0.06114
 23 Cu    0.00283   -0.00331   -0.00620
 24 Cu    0.00067   -0.00442   -0.00520
 25 Cu    0.00291   -0.01350    0.00987
 26 Cu   -0.00047   -0.00272   -0.00388
 27 Cu    0.00333   -0.00938   -0.00533
 28 Cu    0.00166   -0.01966   -0.01468
 29 Cu    0.00794   -0.01804   -0.00434
 30 Cu   -0.00762    0.00055    0.05327
 31 Cu    0.00148   -0.00046    0.04223
 32 Cu    0.00248   -0.00843   -0.07037
 33 Cu    0.00842   -0.02160   -0.08794
 34 Cu   -0.00057   -0.00356   -0.00723
 35 Cu    0.00207    0.00064   -0.01031
 36 Cu    0.01501   -0.00210   -0.01382
 37 Cu    0.02550   -0.02653   -0.05805
 38 Cu    0.00500    0.00381    0.04743
 39 Cu    0.01282    0.00119    0.05423
 40 Cu   -0.00704   -0.00987   -0.04738
 41 Cu    0.01110   -0.01536   -0.05204
 42 Cu    0.00413   -0.00670   -0.03030
 43 Cu   -0.00012    0.00019   -0.00198
 44 Cu    0.00425   -0.00301   -0.00944
 45 Cu    0.00576   -0.00894   -0.00880
 46 Cu    0.00579   -0.00307   -0.00786
 47 Cu    0.00774   -0.01430   -0.01873
 48 H     0.00366    0.07930    0.09423
 49 H    -0.19644    0.23014   -0.42126
 50 H     0.08290    0.05346    0.13803
 51 H    -0.01308    0.00330   -0.00083
 52 H    -0.00676    0.00380    0.01419
 53 H    -0.02448   -0.01979    0.02330
 54 H    -0.00502   -0.01315    0.00790
 55 H    -0.01732    0.01192    0.02344
 56 H    -0.04464   -0.00057    0.01878
 57 H     0.01110   -0.01367    0.00401
 58 H     0.00308   -0.00483    0.01557
 59 H     0.00303   -0.00387    0.01227
 60 H    -0.00570    0.00318   -0.00247
 61 H    -0.00523    0.00029    0.00880
 62 H     0.01318   -0.00220    0.00163
 63 H    -0.01902    0.01176    0.00946
 64 H     0.00047   -0.00273    0.00556
 65 H     0.00174   -0.00124    0.00422
 66 O     0.10457    0.07759    0.28276
 67 O    -0.01172    0.02182   -0.01854
 68 O     0.02403   -0.02529   -0.01150
 69 O    -0.06955   -0.01867    0.02581
 70 O     0.00912   -0.00588    0.00055
 71 O    -0.00233   -0.01436   -0.01815
 72 O    -0.01042   -0.00844    0.00026
 73 O    -0.00526    0.00434    0.00162

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153071    1.469288   14.199260    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443113    3.682773   14.186468    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739697    1.466750   14.197681    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024345    3.683539   14.203531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311679    4.383100   16.356643    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018023    2.179444   16.325329    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727136    4.415767   16.271040    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456722    2.180382   16.290404    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732909    5.919080   14.193516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018925    8.136145   14.194417    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300127    5.897491   14.209597    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581914    8.144182   14.185880    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586358    6.636810   16.276020    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295370    8.845832   16.302795    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018794    6.628727   16.311168    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303117    1.458592   14.197985    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583846    3.687530   14.182854    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165632    4.413066   16.267047    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584385    2.187020   16.320001    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161157    5.913472   14.188746    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446826    8.136673   14.182080    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726291    8.858870   16.273367    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441934    6.635797   16.299396    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158836    8.856021   16.261745    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323094    1.796443   19.628816    ( 0.0000,  0.0000,  0.0000)
  49 H      7.198633    2.724660   17.757759    ( 0.0000,  0.0000,  0.0000)
  50 H      6.590953    2.485692   19.970400    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019337    4.634595   19.661500    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188178    4.526838   18.583048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747069    3.990173   19.657070    ( 0.0000,  0.0000,  0.0000)
  54 H      1.373582    4.907751   18.530883    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732890    1.509716   20.258634    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667965    3.093620   20.286637    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359560    6.177734   19.670593    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355911    7.073520   18.563106    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099357    6.830998   20.115980    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022231    9.001461   19.662603    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189428    8.938212   18.577405    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800183    8.462765   19.697378    ( 0.0000,  0.0000,  0.0000)
  63 H      1.377193    9.335462   18.531201    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662032    5.901516   20.075513    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603742    7.624279   20.087971    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523642    2.653839   19.550318    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035327    4.589555   19.576082    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356122    0.389215   19.538591    ( 0.0000,  0.0000,  0.0000)
  69 O      5.176592    2.314596   20.648887    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491867    7.022933   19.563918    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035967    8.905666   19.573229    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321839    4.843529   19.536323    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106481    6.771568   20.465521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:46:20  -5.08   +inf  -269.712298    3             
iter:   2  10:47:26  -6.30  -3.88  -269.712017    3             
iter:   3  10:48:33  -6.03  -4.07  -269.711877    3             
iter:   4  10:49:39  -6.44  -4.14  -269.711868    2             
iter:   5  10:50:45  -6.41  -4.26  -269.711730    2             
iter:   6  10:51:51  -6.93  -4.49  -269.711729    2             
iter:   7  10:52:57  -6.49  -4.60  -269.711789    2             
iter:   8  10:54:03  -8.01  -4.74  -269.711771    2             

Converged after 8 iterations.

Dipole moment: (45.497460, -4.645521, 0.167594) |e|*Ang

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

Kinetic:       -613.555963
Potential:     +459.628513
External:        +0.000000
XC:            -126.493757
Entropy (-ST):   -0.521801
Local:          +10.970337
--------------------------
Free energy:   -269.972672
Extrapolated:  -269.711771

Fermi level: -2.18738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45944    0.23456
  0   296     -2.42007    0.22777
  0   297     -2.27254    0.17522
  0   298     -1.92721    0.01726

  1   295     -2.51697    0.24107
  1   296     -2.48036    0.23732
  1   297     -2.37177    0.21585
  1   298     -2.28464    0.18141



Forces in eV/Ang:
  0 Cu    0.00338   -0.01054    0.02613
  1 Cu    0.00249   -0.00192    0.04818
  2 Cu    0.00626    0.00023    0.04156
  3 Cu   -0.00343    0.00071    0.04068
  4 Cu    0.01002   -0.00742   -0.02303
  5 Cu   -0.00918    0.00443    0.00250
  6 Cu   -0.02429   -0.02110   -0.04915
  7 Cu    0.00360   -0.02065   -0.03774
  8 Cu   -0.00063   -0.00013    0.00185
  9 Cu    0.00108   -0.00187   -0.00337
 10 Cu    0.01035    0.00032   -0.00040
 11 Cu    0.00775   -0.00302    0.00824
 12 Cu    0.02473   -0.03591    0.04245
 13 Cu    0.00846   -0.01353    0.00606
 14 Cu    0.00782   -0.00423   -0.01387
 15 Cu    0.02260   -0.00577   -0.01846
 16 Cu   -0.00526    0.00306    0.04917
 17 Cu    0.00341   -0.00144    0.03626
 18 Cu    0.00258    0.01349    0.02389
 19 Cu   -0.01473    0.00113    0.04287
 20 Cu   -0.01139   -0.03852   -0.00486
 21 Cu    0.00534   -0.01646   -0.00986
 22 Cu   -0.01411    0.00604   -0.06077
 23 Cu    0.00282   -0.00315   -0.00439
 24 Cu    0.00048   -0.00434   -0.00336
 25 Cu    0.00233   -0.01375    0.01093
 26 Cu   -0.00083   -0.00256   -0.00291
 27 Cu    0.00280   -0.00892   -0.00773
 28 Cu    0.00084   -0.01963   -0.01841
 29 Cu    0.00714   -0.01698   -0.00635
 30 Cu   -0.00772    0.00037    0.04800
 31 Cu    0.00154   -0.00048    0.03735
 32 Cu    0.00263   -0.00783   -0.06955
 33 Cu    0.00851   -0.02158   -0.08698
 34 Cu    0.00011   -0.00289   -0.00536
 35 Cu    0.00228   -0.00014   -0.00809
 36 Cu    0.01501   -0.00240   -0.01747
 37 Cu    0.02511   -0.02684   -0.05965
 38 Cu    0.00494    0.00391    0.04240
 39 Cu    0.01287    0.00136    0.04878
 40 Cu   -0.00708   -0.00978   -0.04738
 41 Cu    0.01133   -0.01541   -0.05206
 42 Cu    0.00411   -0.00723   -0.02966
 43 Cu    0.00011   -0.00041   -0.00098
 44 Cu    0.00508   -0.00280   -0.00766
 45 Cu    0.00718   -0.01011   -0.01225
 46 Cu    0.00706   -0.00316   -0.01020
 47 Cu    0.00755   -0.01416   -0.02227
 48 H     0.06280   -0.02039    0.10205
 49 H    -0.19830    0.23080   -0.42501
 50 H     0.12766    0.05703    0.11931
 51 H     0.00264    0.00337   -0.00408
 52 H    -0.00125    0.00120   -0.01837
 53 H    -0.02315   -0.02582    0.02334
 54 H    -0.00513   -0.01163    0.00215
 55 H    -0.02167    0.00697    0.01997
 56 H    -0.06131    0.02563    0.00464
 57 H     0.00812   -0.00949    0.00182
 58 H     0.00101   -0.00414   -0.00025
 59 H    -0.00047   -0.00409    0.01326
 60 H    -0.01950    0.00335   -0.00279
 61 H    -0.00442    0.00067    0.00393
 62 H     0.03144    0.02301   -0.00393
 63 H    -0.01864    0.01381   -0.01023
 64 H    -0.00015   -0.00379    0.00263
 65 H    -0.00052    0.00083    0.00256
 66 O    -0.01216    0.17952    0.30408
 67 O    -0.03707    0.02486    0.02238
 68 O     0.01077   -0.06330    0.01880
 69 O    -0.04056   -0.04261    0.04073
 70 O     0.01429   -0.01286    0.01898
 71 O     0.01118   -0.01723   -0.01139
 72 O    -0.00991   -0.00504    0.00801
 73 O    -0.00019    0.00286    0.00231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153139    1.469323   14.199246    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443164    3.682794   14.186564    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739899    1.466956   14.197952    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024493    3.683488   14.203854    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312140    4.382607   16.357464    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018432    2.179394   16.326318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727321    4.415844   16.270980    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456946    2.180462   16.290403    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733035    5.919020   14.193384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018929    8.136140   14.194521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300230    5.897281   14.209755    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581863    8.144212   14.185981    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586466    6.636635   16.276013    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295430    8.845711   16.303033    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019038    6.628507   16.311017    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303012    1.458544   14.197995    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583933    3.687532   14.182658    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165913    4.413179   16.266845    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584596    2.186976   16.319662    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161222    5.913524   14.188644    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446928    8.136681   14.181943    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726368    8.858974   16.273393    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442101    6.635906   16.299182    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158923    8.856052   16.261508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322655    1.796235   19.626823    ( 0.0000,  0.0000,  0.0000)
  49 H      7.194558    2.725022   17.756507    ( 0.0000,  0.0000,  0.0000)
  50 H      6.590774    2.486072   19.969040    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019739    4.632917   19.661367    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188288    4.525593   18.582827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746395    3.990336   19.655600    ( 0.0000,  0.0000,  0.0000)
  54 H      1.374323    4.907811   18.530392    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733936    1.509744   20.259602    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667144    3.093502   20.287742    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359755    6.177972   19.670875    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356085    7.073719   18.563434    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099698    6.830956   20.115703    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022655    9.002894   19.662841    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189155    8.939021   18.577338    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800103    8.463545   19.697177    ( 0.0000,  0.0000,  0.0000)
  63 H      1.377639    9.334920   18.530425    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662342    5.901331   20.075627    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603822    7.623967   20.087850    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523283    2.653473   19.548664    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035488    4.588185   19.575709    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356016    0.389459   19.537826    ( 0.0000,  0.0000,  0.0000)
  69 O      5.177086    2.314491   20.649117    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491921    7.023093   19.564236    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036262    8.906277   19.572983    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321608    4.843278   19.535872    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106515    6.771484   20.465330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:55:50  -4.97   +inf  -269.713400    2             
iter:   2  10:56:56  -5.67  -3.79  -269.712701    2             
iter:   3  10:58:02  -6.25  -3.85  -269.712383    2             
iter:   4  10:59:08  -5.71  -4.17  -269.712273    2             
iter:   5  11:00:14  -6.71  -4.38  -269.712249    2             
iter:   6  11:01:21  -6.85  -4.52  -269.712230    2             
iter:   7  11:02:27  -7.08  -4.69  -269.712229    2             
iter:   8  11:03:33  -7.89  -4.78  -269.712223    2             

Converged after 8 iterations.

Dipole moment: (45.480616, -4.727691, 0.167345) |e|*Ang

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

Kinetic:       -613.407006
Potential:     +459.507117
External:        +0.000000
XC:            -126.516405
Entropy (-ST):   -0.521836
Local:          +10.964990
--------------------------
Free energy:   -269.973141
Extrapolated:  -269.712223

Fermi level: -2.18661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45865    0.23455
  0   296     -2.41930    0.22777
  0   297     -2.27179    0.17524
  0   298     -1.92644    0.01726

  1   295     -2.51625    0.24108
  1   296     -2.47957    0.23732
  1   297     -2.37122    0.21592
  1   298     -2.28388    0.18142



Forces in eV/Ang:
  0 Cu    0.00342   -0.01025    0.03108
  1 Cu    0.00248   -0.00176    0.05277
  2 Cu    0.00610    0.00038    0.04620
  3 Cu   -0.00342    0.00095    0.04502
  4 Cu    0.01038   -0.00756   -0.02330
  5 Cu   -0.00866    0.00451    0.00238
  6 Cu   -0.02506   -0.02132   -0.04968
  7 Cu    0.00327   -0.02085   -0.03796
  8 Cu   -0.00018   -0.00119    0.00101
  9 Cu    0.00233   -0.00190   -0.00505
 10 Cu    0.01045   -0.00052   -0.00210
 11 Cu    0.00736   -0.00298    0.00662
 12 Cu    0.02382   -0.03401    0.04336
 13 Cu    0.00664   -0.01302    0.00616
 14 Cu    0.00781   -0.00476   -0.00987
 15 Cu    0.02240   -0.00593   -0.01394
 16 Cu   -0.00523    0.00281    0.05343
 17 Cu    0.00354   -0.00150    0.04108
 18 Cu    0.00255    0.01320    0.02854
 19 Cu   -0.01467    0.00103    0.04756
 20 Cu   -0.01129   -0.03848   -0.00463
 21 Cu    0.00551   -0.01660   -0.01034
 22 Cu   -0.01428    0.00678   -0.06176
 23 Cu    0.00282   -0.00310   -0.00495
 24 Cu    0.00108   -0.00436   -0.00524
 25 Cu    0.00253   -0.01297    0.00981
 26 Cu   -0.00046   -0.00350   -0.00455
 27 Cu    0.00343   -0.00838   -0.00495
 28 Cu    0.00235   -0.02071   -0.01786
 29 Cu    0.00730   -0.01748   -0.00357
 30 Cu   -0.00761    0.00063    0.05265
 31 Cu    0.00152   -0.00038    0.04150
 32 Cu    0.00253   -0.00843   -0.07005
 33 Cu    0.00914   -0.02179   -0.08863
 34 Cu   -0.00010   -0.00354   -0.00667
 35 Cu    0.00165    0.00057   -0.00756
 36 Cu    0.01583   -0.00183   -0.01421
 37 Cu    0.02754   -0.02835   -0.05659
 38 Cu    0.00495    0.00371    0.04658
 39 Cu    0.01269    0.00115    0.05353
 40 Cu   -0.00748   -0.00946   -0.04778
 41 Cu    0.01163   -0.01524   -0.05272
 42 Cu    0.00433   -0.00709   -0.03077
 43 Cu   -0.00042    0.00074   -0.00162
 44 Cu    0.00446   -0.00242   -0.00834
 45 Cu    0.00590   -0.01038   -0.01069
 46 Cu    0.00617   -0.00319   -0.00733
 47 Cu    0.00786   -0.01451   -0.01943
 48 H     0.06619   -0.02839    0.10362
 49 H    -0.20012    0.23185   -0.42769
 50 H     0.12735    0.05365    0.12196
 51 H    -0.00295    0.00463   -0.00443
 52 H    -0.00033   -0.00020   -0.02464
 53 H    -0.02447   -0.03209    0.02529
 54 H    -0.00576   -0.01069    0.00582
 55 H    -0.03346   -0.01129    0.01017
 56 H    -0.05330    0.01435    0.00746
 57 H     0.00770   -0.01044    0.00081
 58 H     0.00088   -0.00459   -0.00170
 59 H    -0.00323   -0.00407    0.01453
 60 H    -0.01844    0.00143   -0.00340
 61 H    -0.00226    0.00118   -0.00435
 62 H     0.02625    0.01355   -0.00196
 63 H    -0.01883    0.01418   -0.01186
 64 H    -0.00073   -0.00285    0.00155
 65 H    -0.00273    0.00352    0.00049
 66 O    -0.01889    0.19556    0.30802
 67 O    -0.03457    0.02543    0.03336
 68 O     0.01589   -0.05053    0.02011
 69 O    -0.03864   -0.01417    0.04915
 70 O     0.01173   -0.01592    0.01912
 71 O     0.00609   -0.02109   -0.00140
 72 O    -0.00575   -0.00021    0.00339
 73 O     0.00599   -0.00186    0.00203

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153194    1.469364   14.199258    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443251    3.682814   14.186627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740157    1.467186   14.198244    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024670    3.683424   14.204227    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312634    4.382139   16.358376    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.018853    2.179319   16.327395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727555    4.415915   16.270929    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457201    2.180564   16.290419    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733183    5.918941   14.193219    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018953    8.136145   14.194622    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300355    5.897034   14.209930    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581798    8.144223   14.186081    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586589    6.636445   16.276063    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295523    8.845564   16.303255    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019313    6.628248   16.310887    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302912    1.458516   14.198044    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584007    3.687512   14.182528    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166254    4.413318   16.266610    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584875    2.186881   16.319445    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161277    5.913615   14.188525    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447039    8.136711   14.181789    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726472    8.859058   16.273424    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442298    6.636037   16.298979    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159011    8.856099   16.261240    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323093    1.794502   19.624330    ( 0.0000,  0.0000,  0.0000)
  49 H      7.189913    2.725365   17.755176    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591278    2.486532   19.967122    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020376    4.630999   19.661135    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188482    4.524129   18.582049    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745678    3.990413   19.653888    ( 0.0000,  0.0000,  0.0000)
  54 H      1.375171    4.907958   18.529754    ( 0.0000,  0.0000,  0.0000)
  55 H      4.734953    1.509552   20.260841    ( 0.0000,  0.0000,  0.0000)
  56 H      4.665950    3.093689   20.289052    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359924    6.178281   19.671131    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356271    7.073946   18.563543    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100008    6.830883   20.115459    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022974    9.004496   19.663098    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188854    8.939929   18.577122    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800266    8.464668   19.696894    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378076    9.334410   18.529307    ( 0.0000,  0.0000,  0.0000)
  64 H      4.662699    5.901101   20.075644    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603840    7.623680   20.087630    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521230    2.654708   19.547303    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035277    4.586700   19.575921    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355735    0.389212   19.537434    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178224    2.314202   20.649486    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492060    7.023128   19.564831    ( 0.0000,  0.0000,  0.0000)
  71 O      4.036783    8.906770   19.572784    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321347    4.843057   19.535406    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106643    6.771342   20.465103    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:05:19  -4.88   +inf  -269.714849    3             
iter:   2  11:06:25  -5.22  -3.55  -269.714470    2             
iter:   3  11:07:31  -5.92  -3.63  -269.713145    2             
iter:   4  11:08:38  -5.36  -4.06  -269.713195    3             
iter:   5  11:09:44  -6.18  -4.11  -269.712994    2             
iter:   6  11:10:50  -6.21  -4.30  -269.712963    2             
iter:   7  11:11:56  -7.06  -4.55  -269.712916    2             
iter:   8  11:13:02  -7.58  -4.76  -269.712914    2             

Converged after 8 iterations.

Dipole moment: (45.480392, -4.816401, 0.166716) |e|*Ang

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

Kinetic:       -613.453879
Potential:     +459.533443
External:        +0.000000
XC:            -126.488386
Entropy (-ST):   -0.521891
Local:          +10.956854
--------------------------
Free energy:   -269.973859
Extrapolated:  -269.712914

Fermi level: -2.18806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46023    0.23457
  0   296     -2.42086    0.22779
  0   297     -2.27327    0.17525
  0   298     -1.92781    0.01724

  1   295     -2.51779    0.24108
  1   296     -2.48100    0.23732
  1   297     -2.37249    0.21586
  1   298     -2.28536    0.18143



Forces in eV/Ang:
  0 Cu    0.00347   -0.01023    0.02787
  1 Cu    0.00238   -0.00221    0.04939
  2 Cu    0.00612    0.00035    0.04305
  3 Cu   -0.00327    0.00048    0.04166
  4 Cu    0.01024   -0.00774   -0.02393
  5 Cu   -0.00843    0.00448    0.00206
  6 Cu   -0.02489   -0.02165   -0.05072
  7 Cu    0.00292   -0.02138   -0.03922
  8 Cu   -0.00005   -0.00146   -0.00003
  9 Cu    0.00186   -0.00130   -0.00628
 10 Cu    0.01006   -0.00215   -0.00271
 11 Cu    0.00728   -0.00304    0.00631
 12 Cu    0.02304   -0.03550    0.04044
 13 Cu    0.00889   -0.01306    0.00459
 14 Cu    0.00913   -0.00506   -0.01052
 15 Cu    0.02311   -0.00689   -0.01595
 16 Cu   -0.00529    0.00280    0.05017
 17 Cu    0.00349   -0.00111    0.03787
 18 Cu    0.00268    0.01315    0.02523
 19 Cu   -0.01468    0.00140    0.04433
 20 Cu   -0.01138   -0.03837   -0.00530
 21 Cu    0.00559   -0.01639   -0.01146
 22 Cu   -0.01393    0.00708   -0.06291
 23 Cu    0.00161   -0.00168   -0.00449
 24 Cu    0.00058   -0.00479   -0.00509
 25 Cu    0.00252   -0.01194    0.00968
 26 Cu    0.00019   -0.00378   -0.00531
 27 Cu    0.00376   -0.00723   -0.00870
 28 Cu    0.00178   -0.01978   -0.02050
 29 Cu    0.00677   -0.01651   -0.00673
 30 Cu   -0.00770    0.00059    0.04952
 31 Cu    0.00147   -0.00079    0.03832
 32 Cu    0.00280   -0.00863   -0.07084
 33 Cu    0.00937   -0.02201   -0.08951
 34 Cu    0.00065   -0.00408   -0.00577
 35 Cu    0.00247    0.00059   -0.00639
 36 Cu    0.01516   -0.00135   -0.01874
 37 Cu    0.02550   -0.02928   -0.05785
 38 Cu    0.00488    0.00371    0.04350
 39 Cu    0.01274    0.00163    0.05056
 40 Cu   -0.00729   -0.00901   -0.04868
 41 Cu    0.01157   -0.01489   -0.05399
 42 Cu    0.00413   -0.00671   -0.03148
 43 Cu    0.00059    0.00120   -0.00161
 44 Cu    0.00472   -0.00298   -0.00824
 45 Cu    0.00697   -0.01096   -0.01400
 46 Cu    0.00647   -0.00288   -0.01230
 47 Cu    0.00794   -0.01518   -0.02118
 48 H    -0.00488    0.08817    0.09616
 49 H    -0.20259    0.23294   -0.42892
 50 H     0.06871    0.04294    0.15155
 51 H    -0.03048    0.00807   -0.00106
 52 H    -0.00568    0.00080    0.01179
 53 H    -0.02712   -0.03364    0.02917
 54 H    -0.00692   -0.00975    0.01629
 55 H    -0.03965   -0.01988    0.00532
 56 H    -0.02566   -0.02408    0.02269
 57 H     0.01106   -0.01814    0.00156
 58 H     0.00291   -0.00584    0.01504
 59 H    -0.00337   -0.00399    0.01566
 60 H    -0.00315   -0.00331   -0.00337
 61 H     0.00057    0.00125   -0.00721
 62 H     0.00011   -0.02673    0.00699
 63 H    -0.01968    0.01235    0.01135
 64 H    -0.00127   -0.00069    0.00280
 65 H    -0.00241    0.00350    0.00006
 66 O     0.12917    0.08030    0.29002
 67 O     0.00022    0.02084   -0.00596
 68 O     0.03785    0.00815   -0.01164
 69 O    -0.07212    0.03146    0.03941
 70 O     0.00256   -0.00882   -0.00143
 71 O    -0.01400   -0.02118    0.00429
 72 O    -0.00135    0.00133   -0.00739
 73 O     0.00698   -0.00410    0.00100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153230    1.469407   14.199285    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443372    3.682848   14.186614    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740474    1.467413   14.198545    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.024884    3.683342   14.204657    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313143    4.381687   16.359328    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019329    2.179208   16.328546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727879    4.415975   16.270873    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457505    2.180672   16.290414    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733333    5.918871   14.193013    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018990    8.136154   14.194718    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300506    5.896760   14.210119    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581723    8.144201   14.186161    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586735    6.636261   16.276106    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295644    8.845405   16.303398    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019609    6.627962   16.310713    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302840    1.458506   14.198171    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584081    3.687460   14.182518    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166650    4.413500   16.266233    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585182    2.186708   16.319409    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161337    5.913768   14.188383    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447168    8.136764   14.181615    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726633    8.859098   16.273382    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442537    6.636204   16.298679    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159101    8.856155   16.260899    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323178    1.793308   19.621002    ( 0.0000,  0.0000,  0.0000)
  49 H      7.184650    2.725666   17.753815    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591430    2.486862   19.965111    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020706    4.628865   19.660841    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188652    4.522436   18.581331    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744868    3.990358   19.651958    ( 0.0000,  0.0000,  0.0000)
  54 H      1.376127    4.908238   18.529151    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735780    1.508869   20.262365    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664865    3.093430   20.291009    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360135    6.178509   19.671362    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356514    7.074178   18.563731    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100268    6.830774   20.115295    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023491    9.006188   19.663368    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188573    8.940940   18.576628    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800175    8.465330   19.696699    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378441    9.333931   18.528278    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663101    5.900866   20.075557    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603782    7.623434   20.087260    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520205    2.655531   19.545908    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035337    4.584978   19.576031    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355698    0.389595   19.536849    ( 0.0000,  0.0000,  0.0000)
  69 O      5.179492    2.314714   20.649830    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492109    7.023149   19.565329    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037155    8.907100   19.572767    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321154    4.842926   19.534682    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106907    6.771078   20.464808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:17:33  -4.98   +inf  -269.714057    3             
iter:   2  11:18:39  -5.85  -3.81  -269.713565    3             
iter:   3  11:19:46  -6.50  -3.93  -269.713404    2             
iter:   4  11:20:52  -6.34  -4.12  -269.713271    3             
iter:   5  11:21:58  -6.44  -4.24  -269.713262    2             
iter:   6  11:23:04  -6.85  -4.52  -269.713261    2             
iter:   7  11:24:10  -6.98  -4.56  -269.713242    2             
iter:   8  11:25:16  -8.03  -4.76  -269.713243    2             

Converged after 8 iterations.

Dipole moment: (45.464275, -4.876184, 0.164625) |e|*Ang

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

Kinetic:       -613.610565
Potential:     +459.652572
External:        +0.000000
XC:            -126.449781
Entropy (-ST):   -0.521877
Local:          +10.955469
--------------------------
Free energy:   -269.974182
Extrapolated:  -269.713243

Fermi level: -2.18944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46162    0.23457
  0   296     -2.42226    0.22780
  0   297     -2.27468    0.17527
  0   298     -1.92931    0.01726

  1   295     -2.51924    0.24109
  1   296     -2.48237    0.23732
  1   297     -2.37397    0.21589
  1   298     -2.28688    0.18150



Forces in eV/Ang:
  0 Cu    0.00309   -0.01091    0.02808
  1 Cu    0.00253   -0.00182    0.04995
  2 Cu    0.00603   -0.00019    0.04314
  3 Cu   -0.00396    0.00103    0.04199
  4 Cu    0.01054   -0.00690   -0.02157
  5 Cu   -0.00846    0.00518    0.00363
  6 Cu   -0.02452   -0.02087   -0.04729
  7 Cu    0.00319   -0.02108   -0.03689
  8 Cu   -0.00077   -0.00000    0.00060
  9 Cu    0.00241   -0.00133   -0.00576
 10 Cu    0.01075   -0.00111   -0.00280
 11 Cu    0.00797   -0.00272    0.00632
 12 Cu    0.02244   -0.03558    0.03910
 13 Cu    0.00906   -0.01093    0.00362
 14 Cu    0.00976   -0.00679   -0.00831
 15 Cu    0.02257   -0.00542   -0.01440
 16 Cu   -0.00470    0.00322    0.05081
 17 Cu    0.00413   -0.00153    0.03824
 18 Cu    0.00215    0.01371    0.02596
 19 Cu   -0.01486    0.00110    0.04437
 20 Cu   -0.01118   -0.03935   -0.00345
 21 Cu    0.00613   -0.01702   -0.00929
 22 Cu   -0.01384    0.00655   -0.06115
 23 Cu    0.00276   -0.00356   -0.00334
 24 Cu    0.00203   -0.00497   -0.00562
 25 Cu    0.00221   -0.01323    0.01010
 26 Cu   -0.00039   -0.00390   -0.00589
 27 Cu    0.00278   -0.00839   -0.00781
 28 Cu    0.00277   -0.01906   -0.02016
 29 Cu    0.00781   -0.01808   -0.00550
 30 Cu   -0.00722    0.00018    0.04960
 31 Cu    0.00198   -0.00032    0.03889
 32 Cu    0.00277   -0.00807   -0.06874
 33 Cu    0.00897   -0.02119   -0.08811
 34 Cu    0.00094   -0.00267   -0.00528
 35 Cu    0.00134    0.00101   -0.00435
 36 Cu    0.01465   -0.00321   -0.01831
 37 Cu    0.02657   -0.02822   -0.05805
 38 Cu    0.00484    0.00417    0.04404
 39 Cu    0.01229    0.00118    0.05072
 40 Cu   -0.00763   -0.00971   -0.04836
 41 Cu    0.01174   -0.01581   -0.05347
 42 Cu    0.00375   -0.00695   -0.03109
 43 Cu   -0.00062   -0.00077   -0.00149
 44 Cu    0.00433   -0.00268   -0.00852
 45 Cu    0.00744   -0.00935   -0.01177
 46 Cu    0.00610   -0.00504   -0.01062
 47 Cu    0.00710   -0.01363   -0.01784
 48 H    -0.04619    0.15646    0.09250
 49 H    -0.20624    0.23510   -0.42990
 50 H     0.03948    0.03884    0.16787
 51 H    -0.03899    0.01044    0.00057
 52 H    -0.00935    0.00059    0.04193
 53 H    -0.02674   -0.03118    0.03107
 54 H    -0.00703   -0.00809    0.01642
 55 H    -0.02642    0.00470    0.01682
 56 H    -0.02139   -0.02588    0.02178
 57 H     0.01335   -0.02274    0.00199
 58 H     0.00423   -0.00642    0.02555
 59 H     0.00026   -0.00421    0.01482
 60 H    -0.00021   -0.00672   -0.00205
 61 H     0.00067    0.00096    0.00641
 62 H    -0.00269   -0.03216    0.00889
 63 H    -0.01894    0.01052    0.02368
 64 H    -0.00190   -0.00139    0.00310
 65 H     0.00035   -0.00045    0.00148
 66 O     0.20787    0.01850    0.27418
 67 O     0.00979    0.01958   -0.03786
 68 O     0.03760    0.01524   -0.02586
 69 O    -0.09190   -0.00018    0.03317
 70 O     0.00128   -0.00155   -0.01468
 71 O    -0.01645   -0.01844   -0.00693
 72 O    -0.00053   -0.00105   -0.00734
 73 O    -0.00230   -0.00043   -0.00025

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153225    1.469489   14.199345    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443540    3.682898   14.186527    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740865    1.467658   14.198845    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025151    3.683247   14.205142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313641    4.381265   16.360274    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019855    2.179107   16.329740    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728309    4.415985   16.270863    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457839    2.180817   16.290415    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733508    5.918765   14.192789    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019075    8.136163   14.194790    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300678    5.896431   14.210325    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581624    8.144142   14.186203    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586884    6.636061   16.276164    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295818    8.845251   16.303459    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019947    6.627614   16.310517    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302808    1.458551   14.198401    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584126    3.687377   14.182688    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167086    4.413682   16.265718    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585530    2.186480   16.319579    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161372    5.913939   14.188217    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447303    8.136849   14.181410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726860    8.859123   16.273306    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442811    6.636358   16.298310    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159172    8.856254   16.260560    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321976    1.794280   19.616735    ( 0.0000,  0.0000,  0.0000)
  49 H      7.178853    2.725967   17.752441    ( 0.0000,  0.0000,  0.0000)
  50 H      6.590559    2.486964   19.963410    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020495    4.626592   19.660510    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188695    4.520529   18.581391    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743989    3.990234   19.649874    ( 0.0000,  0.0000,  0.0000)
  54 H      1.377182    4.908695   18.528587    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736717    1.508246   20.264483    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663995    3.092666   20.293648    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360445    6.178535   19.671573    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356844    7.074395   18.564249    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100553    6.830623   20.115210    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024282    9.007868   19.663667    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188316    8.942024   18.576136    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799744    8.465343   19.696646    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378701    9.333469   18.527662    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663528    5.900611   20.075360    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603706    7.623143   20.086753    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522121    2.654485   19.544108    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035900    4.582999   19.575277    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355914    0.390809   19.535730    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180440    2.315339   20.650019    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492029    7.023319   19.565409    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037300    8.907313   19.572684    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321070    4.842855   19.533680    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107089    6.770779   20.464414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:29:14  -4.87   +inf  -269.714494    2             
iter:   2  11:30:20  -6.22  -3.94  -269.714294    2             
iter:   3  11:31:26  -6.22  -4.03  -269.714278    2             
iter:   4  11:32:32  -5.66  -3.99  -269.714232    2             
iter:   5  11:33:38  -6.22  -4.10  -269.714018    2             
iter:   6  11:34:44  -6.79  -4.36  -269.714017    2             
iter:   7  11:35:50  -6.67  -4.50  -269.714069    2             
iter:   8  11:36:56  -7.75  -4.65  -269.714052    2             

Converged after 8 iterations.

Dipole moment: (45.414394, -4.907374, 0.165323) |e|*Ang

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

Kinetic:       -613.675926
Potential:     +459.713562
External:        +0.000000
XC:            -126.456762
Entropy (-ST):   -0.521839
Local:          +10.965993
--------------------------
Free energy:   -269.974972
Extrapolated:  -269.714052

Fermi level: -2.18831

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46042    0.23456
  0   296     -2.42112    0.22779
  0   297     -2.27345    0.17521
  0   298     -1.92833    0.01729

  1   295     -2.51820    0.24110
  1   296     -2.48123    0.23732
  1   297     -2.37295    0.21593
  1   298     -2.28590    0.18157



Forces in eV/Ang:
  0 Cu    0.00377   -0.01013    0.03048
  1 Cu    0.00230   -0.00133    0.05269
  2 Cu    0.00578    0.00022    0.04545
  3 Cu   -0.00308    0.00136    0.04413
  4 Cu    0.01160   -0.00696   -0.02086
  5 Cu   -0.00764    0.00641    0.00525
  6 Cu   -0.02530   -0.02068   -0.04686
  7 Cu    0.00299   -0.02046   -0.03693
  8 Cu    0.00104    0.00013    0.00107
  9 Cu    0.00217   -0.00182   -0.00572
 10 Cu    0.00848   -0.00229   -0.00382
 11 Cu    0.00613   -0.00244    0.00279
 12 Cu    0.02422   -0.03594    0.04312
 13 Cu    0.00865   -0.01228    0.00692
 14 Cu    0.00559   -0.00609   -0.00786
 15 Cu    0.02208   -0.00570   -0.01373
 16 Cu   -0.00549    0.00293    0.05362
 17 Cu    0.00337   -0.00180    0.04056
 18 Cu    0.00310    0.01296    0.02813
 19 Cu   -0.01438    0.00053    0.04701
 20 Cu   -0.01138   -0.03991   -0.00312
 21 Cu    0.00688   -0.01817   -0.00925
 22 Cu   -0.01488    0.00607   -0.06100
 23 Cu    0.00171   -0.00262   -0.00227
 24 Cu    0.00092   -0.00582   -0.00632
 25 Cu    0.00163   -0.01188    0.00838
 26 Cu    0.00096   -0.00378   -0.00648
 27 Cu    0.00454   -0.00741   -0.00449
 28 Cu    0.00218   -0.01988   -0.01593
 29 Cu    0.00567   -0.01571   -0.00173
 30 Cu   -0.00765    0.00046    0.05246
 31 Cu    0.00137   -0.00002    0.04139
 32 Cu    0.00240   -0.00779   -0.06793
 33 Cu    0.00904   -0.02142   -0.08696
 34 Cu    0.00175   -0.00377   -0.00779
 35 Cu    0.00367    0.00088   -0.00627
 36 Cu    0.01661   -0.00330   -0.01471
 37 Cu    0.02760   -0.02790   -0.05641
 38 Cu    0.00470    0.00382    0.04611
 39 Cu    0.01256    0.00093    0.05268
 40 Cu   -0.00826   -0.00918   -0.04810
 41 Cu    0.01265   -0.01546   -0.05321
 42 Cu    0.00427   -0.00763   -0.03061
 43 Cu    0.00077   -0.00093   -0.00136
 44 Cu    0.00464   -0.00226   -0.00703
 45 Cu    0.00656   -0.01030   -0.00728
 46 Cu    0.00673   -0.00438   -0.00641
 47 Cu    0.00918   -0.01467   -0.01461
 48 H     0.01845    0.05033    0.10664
 49 H    -0.20894    0.23730   -0.43320
 50 H     0.10186    0.04758    0.14454
 51 H    -0.01209    0.01352   -0.00303
 52 H    -0.00332   -0.00178    0.01248
 53 H    -0.02018   -0.02894    0.03098
 54 H    -0.00753   -0.00536    0.00391
 55 H    -0.02273    0.01395    0.01688
 56 H    -0.03884    0.00527    0.00138
 57 H     0.00923   -0.01596   -0.00087
 58 H     0.00169   -0.00548    0.00844
 59 H     0.00160   -0.00397    0.01297
 60 H    -0.01745   -0.01015   -0.00201
 61 H     0.00008   -0.00060    0.01847
 62 H     0.02964    0.01249   -0.00068
 63 H    -0.01695    0.01041    0.00544
 64 H    -0.00240   -0.00267    0.00129
 65 H     0.00179   -0.00316    0.00180
 66 O     0.05753    0.13247    0.29797
 67 O    -0.02843    0.02765    0.00071
 68 O     0.01232   -0.05408    0.00388
 69 O    -0.06122   -0.04476    0.04100
 70 O     0.01326   -0.00868    0.00456
 71 O     0.00397   -0.01993   -0.01986
 72 O    -0.00492   -0.00545    0.00881
 73 O    -0.00908    0.00323    0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153220    1.469624   14.199462    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443761    3.682953   14.186342    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741269    1.467886   14.199103    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025425    3.683145   14.205584    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314159    4.380903   16.361294    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020410    2.178980   16.331071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.728739    4.415952   16.270924    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458183    2.180999   16.290446    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733679    5.918644   14.192572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019187    8.136145   14.194805    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300856    5.896079   14.210488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581536    8.144037   14.186173    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587091    6.635876   16.276344    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296033    8.845079   16.303549    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020258    6.627271   16.310405    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302854    1.458634   14.198700    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584203    3.687251   14.183046    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167619    4.413858   16.265144    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585944    2.186196   16.320059    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161416    5.914125   14.188022    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447450    8.136995   14.181211    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727140    8.859094   16.273321    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443144    6.636511   16.297974    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159278    8.856373   16.260335    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321134    1.794818   19.611747    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172625    2.726288   17.751091    ( 0.0000,  0.0000,  0.0000)
  50 H      6.590278    2.487029   19.961410    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020395    4.624280   19.660011    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188743    4.518313   18.581561    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743264    3.990124   19.647620    ( 0.0000,  0.0000,  0.0000)
  54 H      1.378339    4.909467   18.527683    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737964    1.508021   20.267376    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662906    3.092227   20.296524    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360759    6.178502   19.671661    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357197    7.074615   18.564661    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100906    6.830426   20.115178    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024885    9.009395   19.663982    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188073    8.943121   18.576011    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799852    8.465865   19.696478    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378840    9.333047   18.527036    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663962    5.900293   20.074961    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603649    7.622719   20.086070    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523236    2.654460   19.542438    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035928    4.580958   19.574584    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355669    0.390978   19.534854    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181920    2.314711   20.650264    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492146    7.023463   19.565541    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037777    8.907339   19.572115    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321009    4.842742   19.532819    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106948    6.770560   20.463929    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:40:48  -4.81   +inf  -269.715084    3             
iter:   2  11:41:54  -5.77  -3.72  -269.714840    3             
iter:   3  11:43:00  -6.39  -3.90  -269.714547    2             
iter:   4  11:44:06  -6.11  -4.01  -269.714510    2             
iter:   5  11:45:12  -6.16  -4.21  -269.714450    2             
iter:   6  11:46:18  -6.67  -4.44  -269.714409    2             
iter:   7  11:47:24  -6.47  -4.51  -269.714425    2             
iter:   8  11:48:30  -7.79  -4.74  -269.714416    2             

Converged after 8 iterations.

Dipole moment: (45.370297, -4.946129, 0.168347) |e|*Ang

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

Kinetic:       -613.523640
Potential:     +459.590301
External:        +0.000000
XC:            -126.489695
Entropy (-ST):   -0.521890
Local:          +10.969564
--------------------------
Free energy:   -269.975361
Extrapolated:  -269.714416

Fermi level: -2.18685

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45901    0.23457
  0   296     -2.41970    0.22780
  0   297     -2.27203    0.17524
  0   298     -1.92691    0.01729

  1   295     -2.51677    0.24110
  1   296     -2.47981    0.23732
  1   297     -2.37135    0.21588
  1   298     -2.28447    0.18159



Forces in eV/Ang:
  0 Cu    0.00287   -0.01090    0.02787
  1 Cu    0.00211   -0.00241    0.04973
  2 Cu    0.00632   -0.00020    0.04267
  3 Cu   -0.00401    0.00078    0.04141
  4 Cu    0.01106   -0.00737   -0.02137
  5 Cu   -0.00786    0.00578    0.00492
  6 Cu   -0.02416   -0.02137   -0.04564
  7 Cu    0.00286   -0.02149   -0.03634
  8 Cu    0.00076   -0.00179    0.00071
  9 Cu    0.00295   -0.00210   -0.00612
 10 Cu    0.00997   -0.00368   -0.00336
 11 Cu    0.00650   -0.00288    0.00302
 12 Cu    0.02359   -0.03718    0.03955
 13 Cu    0.00929   -0.01188    0.00092
 14 Cu    0.00680   -0.00707   -0.01346
 15 Cu    0.02468   -0.00782   -0.01724
 16 Cu   -0.00450    0.00306    0.05019
 17 Cu    0.00467   -0.00111    0.03793
 18 Cu    0.00167    0.01362    0.02589
 19 Cu   -0.01543    0.00167    0.04394
 20 Cu   -0.01165   -0.03949   -0.00307
 21 Cu    0.00621   -0.01727   -0.00943
 22 Cu   -0.01335    0.00608   -0.06142
 23 Cu    0.00239   -0.00143   -0.00269
 24 Cu    0.00149   -0.00485   -0.00662
 25 Cu    0.00117   -0.01093    0.00905
 26 Cu    0.00114   -0.00261   -0.00641
 27 Cu    0.00375   -0.00638   -0.00894
 28 Cu    0.00257   -0.02048   -0.02216
 29 Cu    0.00754   -0.01492   -0.00608
 30 Cu   -0.00731    0.00024    0.04913
 31 Cu    0.00242   -0.00066    0.03847
 32 Cu    0.00309   -0.00797   -0.06801
 33 Cu    0.00882   -0.02161   -0.08904
 34 Cu    0.00061   -0.00561   -0.00849
 35 Cu    0.00236    0.00158   -0.00813
 36 Cu    0.01617   -0.00245   -0.01557
 37 Cu    0.02594   -0.02777   -0.06192
 38 Cu    0.00515    0.00399    0.04363
 39 Cu    0.01231    0.00161    0.05073
 40 Cu   -0.00703   -0.00882   -0.04966
 41 Cu    0.01180   -0.01523   -0.05473
 42 Cu    0.00372   -0.00615   -0.03291
 43 Cu    0.00053   -0.00011   -0.00245
 44 Cu    0.00445   -0.00240   -0.00812
 45 Cu    0.00622   -0.00864   -0.01428
 46 Cu    0.00561   -0.00406   -0.00955
 47 Cu    0.00927   -0.01617   -0.02061
 48 H     0.05107   -0.00238    0.11584
 49 H    -0.21285    0.23993   -0.43782
 50 H     0.13299    0.05120    0.13539
 51 H    -0.00747    0.01554   -0.00451
 52 H     0.00205   -0.00622   -0.01645
 53 H    -0.01563   -0.02813    0.03112
 54 H    -0.00910   -0.00482    0.00965
 55 H    -0.04383   -0.02293   -0.00424
 56 H    -0.02536   -0.01158    0.00382
 57 H     0.00565   -0.01186   -0.00289
 58 H    -0.00047   -0.00560   -0.00223
 59 H    -0.00199   -0.00374    0.01267
 60 H    -0.01377   -0.01430   -0.00446
 61 H     0.00405   -0.00007    0.00123
 62 H     0.02464    0.00353    0.00055
 63 H    -0.01571    0.00909   -0.00440
 64 H    -0.00314   -0.00168    0.00105
 65 H    -0.00034   -0.00052   -0.00116
 66 O    -0.01429    0.18450    0.31683
 67 O    -0.03647    0.02595    0.04219
 68 O     0.02434   -0.04193    0.01515
 69 O    -0.05104    0.01629    0.05425
 70 O     0.01443   -0.01947    0.01944
 71 O    -0.01011   -0.01829    0.00603
 72 O    -0.00634   -0.00543    0.00572
 73 O    -0.00281   -0.00462    0.00182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153207    1.469749   14.199625    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444067    3.683007   14.186028    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741722    1.468039   14.199322    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025710    3.683019   14.205972    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314647    4.380607   16.362214    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020986    2.178844   16.332318    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729194    4.415838   16.270882    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458607    2.181150   16.290397    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733862    5.918551   14.192354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019347    8.136133   14.194741    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301021    5.895749   14.210614    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581467    8.143919   14.186063    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587338    6.635753   16.276515    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296302    8.844871   16.303471    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020592    6.626980   16.310240    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302946    1.458692   14.199066    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584270    3.687101   14.183560    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168227    4.414050   16.264492    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586352    2.185867   16.320643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161463    5.914353   14.187758    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447597    8.137211   14.180988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727458    8.859059   16.273196    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443498    6.636665   16.297569    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159424    8.856459   16.260049    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321825    1.793077   19.606373    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166234    2.726644   17.749829    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591687    2.487150   19.958769    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020563    4.622046   19.659262    ( 0.0000,  0.0000,  0.0000)
  52 H      4.188978    4.515625   18.580850    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742924    3.990106   19.645215    ( 0.0000,  0.0000,  0.0000)
  54 H      1.379551    4.910617   18.526581    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738909    1.506980   20.270338    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662164    3.091559   20.299674    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360956    6.178554   19.671534    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357482    7.074829   18.564582    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101201    6.830188   20.115191    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025383    9.010581   19.664206    ( 0.0000,  0.0000,  0.0000)
  61 H      4.187987    8.944229   18.575731    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800379    8.466665   19.696216    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378859    9.332627   18.526037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664370    5.899948   20.074326    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603533    7.622249   20.085078    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520964    2.657253   19.541422    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035067    4.578799   19.575418    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355286    0.390387   19.534670    ( 0.0000,  0.0000,  0.0000)
  69 O      5.184370    2.314819   20.651046    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492522    7.023195   19.566246    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038139    8.907226   19.571864    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320943    4.842594   19.532018    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106656    6.770158   20.463364    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:51:58  -4.64   +inf  -269.715840    3             
iter:   2  11:53:04  -5.88  -3.82  -269.715320    3             
iter:   3  11:54:10  -6.29  -3.87  -269.715164    2             
iter:   4  11:55:16  -5.19  -3.96  -269.715233    3             
iter:   5  11:56:23  -6.01  -4.08  -269.714886    3             
iter:   6  11:57:29  -6.18  -4.30  -269.714828    2             
iter:   7  11:58:35  -6.41  -4.42  -269.714780    2             
iter:   8  11:59:41  -7.52  -4.57  -269.714778    2             

Converged after 8 iterations.

Dipole moment: (45.365476, -4.984586, 0.164604) |e|*Ang

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

Kinetic:       -613.533148
Potential:     +459.581255
External:        +0.000000
XC:            -126.459874
Entropy (-ST):   -0.521966
Local:          +10.957972
--------------------------
Free energy:   -269.975761
Extrapolated:  -269.714778

Fermi level: -2.18937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46166    0.23459
  0   296     -2.42229    0.22782
  0   297     -2.27447    0.17520
  0   298     -1.92938    0.01729

  1   295     -2.51937    0.24111
  1   296     -2.48237    0.23733
  1   297     -2.37401    0.21593
  1   298     -2.28711    0.18165



Forces in eV/Ang:
  0 Cu    0.00367   -0.01003    0.02894
  1 Cu    0.00200   -0.00190    0.05176
  2 Cu    0.00559   -0.00024    0.04356
  3 Cu   -0.00279    0.00059    0.04204
  4 Cu    0.01315   -0.00810   -0.02066
  5 Cu   -0.00715    0.00766    0.00652
  6 Cu   -0.02495   -0.02116   -0.04426
  7 Cu    0.00343   -0.02020   -0.03664
  8 Cu    0.00295   -0.00048    0.00121
  9 Cu    0.00131   -0.00319   -0.00283
 10 Cu    0.00714   -0.00376   -0.00316
 11 Cu    0.00493   -0.00276    0.00051
 12 Cu    0.02442   -0.03557    0.03853
 13 Cu    0.00908   -0.01279    0.00125
 14 Cu    0.00355   -0.00316   -0.00733
 15 Cu    0.02178   -0.00895   -0.01581
 16 Cu   -0.00557    0.00329    0.05230
 17 Cu    0.00349   -0.00099    0.03874
 18 Cu    0.00332    0.01291    0.02615
 19 Cu   -0.01407    0.00114    0.04519
 20 Cu   -0.01133   -0.04021   -0.00404
 21 Cu    0.00822   -0.01895   -0.00979
 22 Cu   -0.01571    0.00525   -0.06081
 23 Cu    0.00161   -0.00080    0.00151
 24 Cu    0.00022   -0.00597   -0.00420
 25 Cu    0.00130   -0.00962    0.00998
 26 Cu    0.00234   -0.00262   -0.00492
 27 Cu    0.00501   -0.00578   -0.00770
 28 Cu    0.00124   -0.02334   -0.01862
 29 Cu    0.00494   -0.01331   -0.00292
 30 Cu   -0.00736    0.00006    0.05112
 31 Cu    0.00131   -0.00078    0.04002
 32 Cu    0.00218   -0.00756   -0.06711
 33 Cu    0.00801   -0.02229   -0.08620
 34 Cu    0.00136   -0.00606   -0.01062
 35 Cu    0.00524    0.00166   -0.00963
 36 Cu    0.01753   -0.00111   -0.01596
 37 Cu    0.02982   -0.02892   -0.06342
 38 Cu    0.00456    0.00419    0.04388
 39 Cu    0.01211    0.00171    0.05057
 40 Cu   -0.00887   -0.00758   -0.05045
 41 Cu    0.01341   -0.01439   -0.05521
 42 Cu    0.00428   -0.00726   -0.03276
 43 Cu    0.00118   -0.00151    0.00128
 44 Cu    0.00493   -0.00247   -0.00412
 45 Cu    0.00505   -0.01133   -0.01198
 46 Cu    0.00670   -0.00372   -0.00811
 47 Cu    0.01186   -0.01695   -0.01640
 48 H    -0.04368    0.15783    0.10989
 49 H    -0.21556    0.24067   -0.44000
 50 H     0.04700    0.04072    0.17849
 51 H    -0.04364    0.01863    0.00173
 52 H    -0.00753   -0.00582    0.04653
 53 H    -0.01896   -0.02821    0.03419
 54 H    -0.01067   -0.00612    0.02781
 55 H    -0.02805    0.00633    0.00906
 56 H    -0.01613   -0.02160    0.00588
 57 H     0.01274   -0.02486    0.00029
 58 H     0.00239   -0.00711    0.02611
 59 H    -0.00706   -0.00439    0.01437
 60 H    -0.00728   -0.01770   -0.00423
 61 H     0.00581    0.00092    0.00195
 62 H    -0.00975   -0.04540    0.01203
 63 H    -0.01529    0.00551    0.02071
 64 H    -0.00755   -0.00438    0.00235
 65 H    -0.00049   -0.00186   -0.00057
 66 O     0.19105    0.02072    0.27096
 67 O     0.01173    0.01355   -0.03297
 68 O     0.04367    0.03565   -0.02675
 69 O    -0.10058   -0.02027    0.04800
 70 O    -0.00347   -0.00446   -0.01702
 71 O    -0.01784   -0.00820    0.00818
 72 O     0.00035   -0.00164   -0.01662
 73 O     0.00774   -0.00108   -0.00246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153279    1.469905   14.199842    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444406    3.683020   14.185696    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742102    1.468086   14.199495    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.025938    3.682872   14.206193    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315119    4.380460   16.362944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021544    2.178666   16.333445    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729539    4.415775   16.270974    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459000    2.181215   16.290320    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734021    5.918518   14.192307    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019508    8.136075   14.194676    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301175    5.895511   14.210726    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581474    8.143779   14.185916    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587683    6.635726   16.276727    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296569    8.844502   16.303354    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020842    6.626819   16.310144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303111    1.458690   14.199426    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584439    3.686946   14.184184    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168954    4.414302   16.263763    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586899    2.185436   16.321117    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161537    5.914564   14.187563    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447755    8.137497   14.180893    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727766    8.858909   16.273005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443910    6.636820   16.297138    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159712    8.856462   16.259877    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320554    1.795049   19.600627    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159933    2.727173   17.748486    ( 0.0000,  0.0000,  0.0000)
  50 H      6.591616    2.486910   19.957219    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019594    4.620081   19.658471    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189056    4.512437   18.581641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742911    3.990201   19.642814    ( 0.0000,  0.0000,  0.0000)
  54 H      1.380754    4.912137   18.525980    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740220    1.506161   20.273727    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662330    3.090244   20.303040    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361304    6.178200   19.671290    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357781    7.074969   18.565078    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101230    6.829872   20.115306    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025999    9.011239   19.664309    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188163    8.945381   18.575303    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800000    8.465881   19.696292    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378744    9.332048   18.525606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664561    5.899473   20.073481    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603342    7.621686   20.083764    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522844    2.656805   19.539383    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035086    4.576044   19.575033    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355526    0.391976   19.533578    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185997    2.314361   20.652227    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492486    7.023040   19.566158    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038038    8.907367   19.572089    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321156    4.842577   19.530400    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106605    6.769694   20.462533    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:47  -4.63   +inf  -269.716967    2             
iter:   2  12:05:53  -5.71  -3.76  -269.716418    2             
iter:   3  12:06:59  -6.48  -3.76  -269.715991    2             
iter:   4  12:08:05  -4.98  -3.98  -269.715902    2             
iter:   5  12:09:11  -5.82  -4.06  -269.715509    2             
iter:   6  12:10:17  -5.94  -4.28  -269.715550    2             
iter:   7  12:11:23  -6.99  -4.46  -269.715504    2             
iter:   8  12:12:29  -7.30  -4.65  -269.715486    2             
iter:   9  12:13:35  -7.33  -4.72  -269.715505    2             
iter:  10  12:14:41  -7.99  -4.66  -269.715495    2             

Converged after 10 iterations.

Dipole moment: (45.299590, -4.968822, 0.165674) |e|*Ang

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

Kinetic:       -613.628465
Potential:     +459.675094
External:        +0.000000
XC:            -126.471905
Entropy (-ST):   -0.521896
Local:          +10.970729
--------------------------
Free energy:   -269.976443
Extrapolated:  -269.715495

Fermi level: -2.18836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46051    0.23457
  0   296     -2.42124    0.22781
  0   297     -2.27336    0.17514
  0   298     -1.92865    0.01733

  1   295     -2.51837    0.24111
  1   296     -2.48133    0.23732
  1   297     -2.37301    0.21593
  1   298     -2.28633    0.18177



Forces in eV/Ang:
  0 Cu    0.00366   -0.01025    0.03015
  1 Cu    0.00206   -0.00174    0.05228
  2 Cu    0.00572   -0.00006    0.04470
  3 Cu   -0.00323    0.00130    0.04327
  4 Cu    0.01267   -0.00741   -0.02083
  5 Cu   -0.00719    0.00773    0.00761
  6 Cu   -0.02377   -0.02087   -0.04249
  7 Cu    0.00341   -0.02057   -0.03555
  8 Cu    0.00264   -0.00190   -0.00020
  9 Cu    0.00165   -0.00152   -0.00367
 10 Cu    0.00822   -0.00341   -0.00408
 11 Cu    0.00512   -0.00166    0.00094
 12 Cu    0.02477   -0.04065    0.04271
 13 Cu    0.01231   -0.01004    0.00516
 14 Cu    0.00509   -0.00563   -0.01008
 15 Cu    0.02424   -0.00723   -0.01540
 16 Cu   -0.00517    0.00299    0.05272
 17 Cu    0.00386   -0.00149    0.03990
 18 Cu    0.00278    0.01299    0.02788
 19 Cu   -0.01465    0.00094    0.04615
 20 Cu   -0.01175   -0.04089   -0.00290
 21 Cu    0.00712   -0.01853   -0.00880
 22 Cu   -0.01434    0.00452   -0.05940
 23 Cu    0.00126   -0.00110   -0.00112
 24 Cu    0.00042   -0.00628   -0.00655
 25 Cu    0.00131   -0.00995    0.00956
 26 Cu    0.00337   -0.00217   -0.00526
 27 Cu    0.00516   -0.00758   -0.00928
 28 Cu    0.00276   -0.02009   -0.01634
 29 Cu    0.00708   -0.01534   -0.00366
 30 Cu   -0.00750    0.00031    0.05162
 31 Cu    0.00170   -0.00025    0.04085
 32 Cu    0.00274   -0.00709   -0.06586
 33 Cu    0.00786   -0.02136   -0.08611
 34 Cu    0.00073   -0.00675   -0.01228
 35 Cu    0.00462    0.00320   -0.01351
 36 Cu    0.01650   -0.00190   -0.01437
 37 Cu    0.02438   -0.02560   -0.06061
 38 Cu    0.00471    0.00384    0.04555
 39 Cu    0.01231    0.00122    0.05247
 40 Cu   -0.00744   -0.00850   -0.04951
 41 Cu    0.01269   -0.01546   -0.05397
 42 Cu    0.00427   -0.00638   -0.03239
 43 Cu    0.00210   -0.00157   -0.00087
 44 Cu    0.00433   -0.00476   -0.00726
 45 Cu    0.00613   -0.00843   -0.00859
 46 Cu    0.00491   -0.00528   -0.00757
 47 Cu    0.00991   -0.01744   -0.01572
 48 H     0.02839    0.03909    0.12855
 49 H    -0.21872    0.24361   -0.44434
 50 H     0.09870    0.04932    0.16001
 51 H    -0.01161    0.02066    0.00002
 52 H     0.00029   -0.00823    0.00887
 53 H    -0.01955   -0.03283    0.03315
 54 H    -0.01184   -0.00568   -0.00291
 55 H    -0.03607   -0.00514   -0.00272
 56 H    -0.02756   -0.00152   -0.01033
 57 H     0.00810   -0.01647   -0.00097
 58 H    -0.00129   -0.00514    0.00434
 59 H    -0.00364   -0.00454    0.01057
 60 H    -0.03128   -0.01829   -0.00443
 61 H     0.00153   -0.00052    0.02744
 62 H     0.03905    0.02771   -0.00271
 63 H    -0.01161    0.00556   -0.00379
 64 H    -0.00648   -0.00470    0.00374
 65 H    -0.00025   -0.00111    0.00175
 66 O     0.04624    0.14719    0.29201
 67 O    -0.02661    0.02404    0.01276
 68 O    -0.00102   -0.07002    0.01324
 69 O    -0.06445   -0.02448    0.05196
 70 O     0.01417   -0.00831    0.00866
 71 O     0.01439   -0.01559   -0.02050
 72 O     0.00121    0.00463    0.02101
 73 O    -0.00368   -0.00190    0.00085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153455    1.470017   14.200023    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444801    3.683064   14.185308    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742423    1.468011   14.199562    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026095    3.682753   14.206221    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315557    4.380287   16.363562    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022187    2.178584   16.334557    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.729810    4.415645   16.271122    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459449    2.181260   16.290253    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734131    5.918545   14.192354    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019678    8.135947   14.194500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301311    5.895388   14.210793    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581627    8.143635   14.185712    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588151    6.635734   16.276915    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296894    8.844103   16.303330    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021087    6.626735   16.310110    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303311    1.458565   14.199692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584698    3.686879   14.184733    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169735    4.414564   16.263063    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587331    2.185063   16.321384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161690    5.914741   14.187352    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447888    8.137755   14.180808    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728106    8.858772   16.272911    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444292    6.636885   16.296710    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160067    8.856335   16.259890    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320320    1.795780   19.595636    ( 0.0000,  0.0000,  0.0000)
  49 H      7.154185    2.728019   17.747014    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592101    2.486588   19.956130    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018794    4.618569   19.657562    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189342    4.508524   18.582478    ( 0.0000,  0.0000,  0.0000)
  53 H      0.743288    3.990231   19.640385    ( 0.0000,  0.0000,  0.0000)
  54 H      1.381898    4.914117   18.524518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.741814    1.505142   20.276826    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663265    3.089172   20.305593    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361626    6.177781   19.670850    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357885    7.075110   18.565231    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101104    6.829448   20.115317    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025594    9.011274   19.664238    ( 0.0000,  0.0000,  0.0000)
  61 H      4.188481    8.946547   18.575904    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800781    8.466711   19.696067    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378675    9.331231   18.524652    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664531    5.898826   20.072456    ( 0.0000,  0.0000,  0.0000)
  65 H      4.603073    7.621049   20.082193    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522665    2.658396   19.536980    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034350    4.573054   19.575358    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354415    0.391213   19.533243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.188467    2.312910   20.654017    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492768    7.022856   19.566350    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038900    8.907508   19.571596    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321764    4.843026   19.529599    ( 0.0000,  0.0000,  0.0000)
  73 O      5.106305    6.769135   20.461530    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:16:29  -4.77   +inf  -269.716886    3             
iter:   2  12:17:35  -5.45  -3.63  -269.716821    2             
iter:   3  12:18:41  -6.24  -3.73  -269.716148    2             
iter:   4  12:19:47  -5.66  -4.02  -269.716267    3             
iter:   5  12:20:53  -6.74  -4.19  -269.716119    2             
iter:   6  12:21:59  -6.54  -4.26  -269.716025    2             
iter:   7  12:23:06  -6.93  -4.55  -269.716008    2             
iter:   8  12:24:12  -7.84  -4.62  -269.716001    2             

Converged after 8 iterations.

Dipole moment: (45.256820, -5.003557, 0.167448) |e|*Ang

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

Kinetic:       -613.409894
Potential:     +459.472563
External:        +0.000000
XC:            -126.485812
Entropy (-ST):   -0.521995
Local:          +10.968140
--------------------------
Free energy:   -269.976999
Extrapolated:  -269.716001

Fermi level: -2.18782

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46013    0.23460
  0   296     -2.42081    0.22783
  0   297     -2.27289    0.17518
  0   298     -1.92798    0.01731

  1   295     -2.51787    0.24111
  1   296     -2.48077    0.23732
  1   297     -2.37231    0.21588
  1   298     -2.28583    0.18178



Forces in eV/Ang:
  0 Cu    0.00340   -0.00968    0.02829
  1 Cu    0.00160   -0.00188    0.05019
  2 Cu    0.00574    0.00007    0.04262
  3 Cu   -0.00298    0.00114    0.04065
  4 Cu    0.01296   -0.00807   -0.02324
  5 Cu   -0.00720    0.00799    0.00633
  6 Cu   -0.02335   -0.02116   -0.04335
  7 Cu    0.00342   -0.02055   -0.03771
  8 Cu    0.00250   -0.00259   -0.00127
  9 Cu    0.00097   -0.00239   -0.00327
 10 Cu    0.00905   -0.00303   -0.00376
 11 Cu    0.00509   -0.00195    0.00112
 12 Cu    0.02501   -0.04137    0.03756
 13 Cu    0.01302   -0.01207   -0.00184
 14 Cu    0.00629   -0.00394   -0.01674
 15 Cu    0.02538   -0.01078   -0.02063
 16 Cu   -0.00519    0.00277    0.05046
 17 Cu    0.00416   -0.00128    0.03795
 18 Cu    0.00255    0.01254    0.02547
 19 Cu   -0.01459    0.00095    0.04426
 20 Cu   -0.01139   -0.04099   -0.00514
 21 Cu    0.00696   -0.01846   -0.01067
 22 Cu   -0.01419    0.00444   -0.06082
 23 Cu    0.00157   -0.00061   -0.00265
 24 Cu   -0.00004   -0.00540   -0.00523
 25 Cu    0.00158   -0.00965    0.00993
 26 Cu    0.00345   -0.00127   -0.00449
 27 Cu    0.00357   -0.00654   -0.01532
 28 Cu    0.00153   -0.02054   -0.02242
 29 Cu    0.00748   -0.01395   -0.00837
 30 Cu   -0.00728    0.00046    0.04970
 31 Cu    0.00188   -0.00048    0.03837
 32 Cu    0.00327   -0.00719   -0.06750
 33 Cu    0.00781   -0.02172   -0.08787
 34 Cu   -0.00028   -0.00715   -0.01365
 35 Cu    0.00415    0.00329   -0.01761
 36 Cu    0.01524   -0.00107   -0.01662
 37 Cu    0.02351   -0.02648   -0.06685
 38 Cu    0.00497    0.00372    0.04292
 39 Cu    0.01198    0.00127    0.05071
 40 Cu   -0.00717   -0.00786   -0.05192
 41 Cu    0.01236   -0.01516   -0.05639
 42 Cu    0.00450   -0.00597   -0.03470
 43 Cu    0.00191   -0.00093   -0.00208
 44 Cu    0.00470   -0.00611   -0.00831
 45 Cu    0.00606   -0.00834   -0.01548
 46 Cu    0.00545   -0.00303   -0.01076
 47 Cu    0.01052   -0.01747   -0.02303
 48 H     0.02040    0.05810    0.12990
 49 H    -0.22247    0.24473   -0.45068
 50 H     0.10275    0.05394    0.16089
 51 H    -0.01351    0.01872    0.00209
 52 H     0.00188   -0.01328    0.00114
 53 H    -0.01563   -0.02610    0.03301
 54 H    -0.01380   -0.00740    0.02316
 55 H    -0.04212   -0.01971   -0.00918
 56 H    -0.01020   -0.02572    0.00050
 57 H     0.00462   -0.01282   -0.00046
 58 H    -0.00165   -0.00616    0.00852
 59 H     0.00241   -0.00611    0.00627
 60 H     0.00961   -0.02169   -0.00878
 61 H     0.00912    0.00255   -0.01155
 62 H    -0.00661   -0.03795    0.01128
 63 H    -0.01193    0.00280    0.01608
 64 H    -0.00378   -0.00377    0.00682
 65 H     0.00147   -0.00065    0.00276
 66 O     0.05933    0.11426    0.30611
 67 O    -0.01721    0.01646    0.02376
 68 O     0.05651    0.01619   -0.01967
 69 O    -0.08095    0.01778    0.04287
 70 O     0.00773   -0.01835    0.00560
 71 O    -0.04654   -0.01207    0.03026
 72 O    -0.00288   -0.00086   -0.00587
 73 O    -0.01437   -0.00758    0.00117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153765    1.470023   14.200052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445218    3.683099   14.184903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742695    1.467806   14.199528    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026159    3.682652   14.206035    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315935    4.380073   16.363691    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022913    2.178518   16.335199    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730056    4.415512   16.271009    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459990    2.181097   16.289955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734200    5.918666   14.192445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019823    8.135781   14.194283    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301434    5.895438   14.210821    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581950    8.143536   14.185501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588660    6.635834   16.276761    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297200    8.843674   16.303126    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021345    6.626824   16.309917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303467    1.458260   14.199750    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585025    3.686947   14.184932    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170452    4.414848   16.262339    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587560    2.184743   16.320852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161920    5.914898   14.187072    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448010    8.137894   14.180695    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728475    8.858676   16.272607    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444654    6.636947   16.296135    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160506    8.856065   16.259732    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320653    1.796173   19.591852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.149505    2.729214   17.745307    ( 0.0000,  0.0000,  0.0000)
  50 H      6.593189    2.486348   19.955595    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018119    4.617434   19.656659    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190004    4.503461   18.582943    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744319    3.990564   19.637882    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382894    4.916521   18.523483    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743625    1.503084   20.278883    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666404    3.086991   20.307491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361742    6.177533   19.670234    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357715    7.075204   18.565215    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101136    6.828807   20.114911    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026223    9.010522   19.663751    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189387    8.947963   18.575696    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800359    8.465966   19.696245    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378733    9.329917   18.524050    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664393    5.898051   20.071407    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602796    7.620364   20.080418    ( 0.0000,  0.0000,  0.0000)
  66 O      7.520854    2.660278   19.534755    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033322    4.569316   19.577129    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354842    0.392455   19.531989    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191153    2.312779   20.655837    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493041    7.022132   19.566717    ( 0.0000,  0.0000,  0.0000)
  71 O      4.037601    8.907885   19.572953    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322579    4.843675   19.528302    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105161    6.768132   20.460333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:28:45  -4.62   +inf  -269.718268    3             
iter:   2  12:29:51  -5.47  -3.59  -269.717200    3             
iter:   3  12:30:57  -6.10  -3.74  -269.716775    2             
iter:   4  12:32:03  -6.11  -3.90  -269.716519    3             
iter:   5  12:33:10  -6.01  -4.06  -269.716474    3             
iter:   6  12:34:16  -6.53  -4.32  -269.716460    2             
iter:   7  12:35:22  -6.14  -4.36  -269.716450    2             
iter:   8  12:36:28  -7.89  -4.54  -269.716441    2             

Converged after 8 iterations.

Dipole moment: (45.233080, -4.999024, 0.164841) |e|*Ang

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

Kinetic:       -613.782630
Potential:     +459.788286
External:        +0.000000
XC:            -126.426601
Entropy (-ST):   -0.521978
Local:          +10.965493
--------------------------
Free energy:   -269.977430
Extrapolated:  -269.716441

Fermi level: -2.19007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46220    0.23457
  0   296     -2.42310    0.22784
  0   297     -2.27507    0.17514
  0   298     -1.93036    0.01733

  1   295     -2.52029    0.24113
  1   296     -2.48298    0.23732
  1   297     -2.37446    0.21585
  1   298     -2.28832    0.18190



Forces in eV/Ang:
  0 Cu    0.00385   -0.01072    0.02607
  1 Cu    0.00270   -0.00227    0.04824
  2 Cu    0.00559   -0.00036    0.04025
  3 Cu   -0.00354    0.00084    0.03945
  4 Cu    0.01388   -0.00849   -0.02238
  5 Cu   -0.00719    0.00809    0.00756
  6 Cu   -0.02183   -0.02119   -0.03945
  7 Cu    0.00423   -0.02037   -0.03553
  8 Cu    0.00080   -0.00195    0.00123
  9 Cu   -0.00001   -0.00239    0.00131
 10 Cu    0.01043   -0.00110   -0.00171
 11 Cu    0.00800   -0.00125    0.00457
 12 Cu    0.02610   -0.04124    0.03816
 13 Cu    0.01079   -0.00962   -0.00231
 14 Cu    0.00712   -0.00407   -0.00999
 15 Cu    0.02311   -0.00672   -0.01867
 16 Cu   -0.00462    0.00314    0.04836
 17 Cu    0.00375   -0.00147    0.03520
 18 Cu    0.00308    0.01351    0.02415
 19 Cu   -0.01455    0.00136    0.04132
 20 Cu   -0.01206   -0.04144   -0.00391
 21 Cu    0.00757   -0.01811   -0.00862
 22 Cu   -0.01466    0.00308   -0.05872
 23 Cu    0.00353   -0.00285   -0.00170
 24 Cu    0.00069   -0.00478   -0.00496
 25 Cu    0.00196   -0.01289    0.01258
 26 Cu    0.00235   -0.00044   -0.00206
 27 Cu    0.00392   -0.01083   -0.01400
 28 Cu    0.00393   -0.01948   -0.02005
 29 Cu    0.00869   -0.01945   -0.00627
 30 Cu   -0.00759    0.00020    0.04668
 31 Cu    0.00131   -0.00024    0.03725
 32 Cu    0.00296   -0.00553   -0.06558
 33 Cu    0.00598   -0.02157   -0.08677
 34 Cu   -0.00046   -0.00474   -0.01481
 35 Cu    0.00159    0.00326   -0.01685
 36 Cu    0.01376   -0.00312   -0.01519
 37 Cu    0.02734   -0.02287   -0.06210
 38 Cu    0.00386    0.00401    0.04184
 39 Cu    0.01231    0.00162    0.04877
 40 Cu   -0.00641   -0.00831   -0.05165
 41 Cu    0.01274   -0.01576   -0.05528
 42 Cu    0.00466   -0.00527   -0.03467
 43 Cu    0.00011   -0.00281    0.00118
 44 Cu    0.00492   -0.00614   -0.00696
 45 Cu    0.00518   -0.00673   -0.01042
 46 Cu    0.00331   -0.00523   -0.00797
 47 Cu    0.00902   -0.01583   -0.02165
 48 H    -0.01965    0.12852    0.12773
 49 H    -0.22431    0.24577   -0.45293
 50 H     0.06191    0.05153    0.18038
 51 H    -0.02712    0.01618    0.00787
 52 H    -0.00816   -0.01194    0.06224
 53 H    -0.01723   -0.02214    0.03398
 54 H    -0.01287   -0.00812    0.01836
 55 H    -0.01045    0.04068    0.01896
 56 H    -0.05025    0.02882   -0.02305
 57 H     0.01623   -0.02892    0.00465
 58 H     0.00025   -0.00591    0.02278
 59 H    -0.01592   -0.00981    0.01257
 60 H    -0.05703   -0.01225   -0.00008
 61 H    -0.00291    0.00215    0.05468
 62 H     0.03462    0.03061   -0.00173
 63 H    -0.00999    0.00495   -0.01126
 64 H    -0.01207   -0.01686    0.00375
 65 H    -0.00339   -0.00300    0.00794
 66 O     0.15751    0.04368    0.28695
 67 O     0.01311    0.01324   -0.05788
 68 O    -0.01159   -0.05750    0.02009
 69 O    -0.08482   -0.11070    0.03793
 70 O    -0.00690    0.01363   -0.01223
 71 O     0.05179   -0.01806   -0.05043
 72 O    -0.00796   -0.00632   -0.00410
 73 O     0.01844    0.01323   -0.00516

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153777    1.470005   14.200039    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445211    3.683096   14.184958    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742698    1.467800   14.199533    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026172    3.682664   14.206032    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315934    4.380061   16.363599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022899    2.178548   16.335088    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730061    4.415507   16.271041    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459981    2.181098   16.289940    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734216    5.918658   14.192469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019824    8.135779   14.194284    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301434    5.895439   14.210845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581971    8.143555   14.185531    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588668    6.635803   16.276714    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297219    8.843685   16.303124    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021363    6.626796   16.309918    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303450    1.458247   14.199686    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585008    3.686979   14.184855    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170415    4.414819   16.262366    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587560    2.184799   16.320706    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161916    5.914871   14.187099    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448012    8.137864   14.180708    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728472    8.858704   16.272630    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444626    6.636918   16.296145    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160503    8.856056   16.259716    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320324    1.796845   19.592137    ( 0.0000,  0.0000,  0.0000)
  49 H      7.149770    2.729322   17.745211    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592848    2.486342   19.955921    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018016    4.617464   19.656735    ( 0.0000,  0.0000,  0.0000)
  52 H      4.189979    4.503234   18.583545    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744416    3.990654   19.637869    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382877    4.916590   18.523530    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744065    1.503561   20.278922    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666435    3.087402   20.307021    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361827    6.177404   19.670261    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357678    7.075198   18.565345    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100971    6.828720   20.114883    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025711    9.010494   19.663769    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189383    8.948027   18.576242    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800558    8.466417   19.696185    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378800    9.329829   18.523827    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664279    5.897878   20.071371    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602744    7.620325   20.080447    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521560    2.659596   19.534610    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033600    4.569128   19.576516    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354425    0.392053   19.532205    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191204    2.311574   20.655756    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492877    7.022374   19.566551    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038234    8.907874   19.572477    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322557    4.843649   19.528218    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105352    6.768280   20.460226    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:42:03  -4.80   +inf  -269.719446    3             
iter:   2  12:43:09  -5.42  -3.63  -269.718051    2             
iter:   3  12:44:15  -5.91  -3.78  -269.717302    2             
iter:   4  12:45:21  -5.22  -4.04  -269.716932    3             
iter:   5  12:46:27  -6.29  -4.32  -269.716818    2             
iter:   6  12:47:33  -6.98  -4.49  -269.716809    2             
iter:   7  12:48:40  -7.22  -4.76  -269.716811    2             
iter:   8  12:49:46  -7.83  -5.02  -269.716820    2             

Converged after 8 iterations.

Dipole moment: (45.223829, -5.011271, 0.165235) |e|*Ang

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

Kinetic:       -613.704030
Potential:     +459.729098
External:        +0.000000
XC:            -126.455365
Entropy (-ST):   -0.521927
Local:          +10.974441
--------------------------
Free energy:   -269.977783
Extrapolated:  -269.716820

Fermi level: -2.18895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46107    0.23457
  0   296     -2.42194    0.22783
  0   297     -2.27393    0.17513
  0   298     -1.92927    0.01734

  1   295     -2.51924    0.24113
  1   296     -2.48182    0.23731
  1   297     -2.37346    0.21589
  1   298     -2.28726    0.18193



Forces in eV/Ang:
  0 Cu    0.00367   -0.01010    0.02946
  1 Cu    0.00205   -0.00165    0.05175
  2 Cu    0.00540   -0.00017    0.04381
  3 Cu   -0.00319    0.00132    0.04196
  4 Cu    0.01366   -0.00785   -0.02246
  5 Cu   -0.00704    0.00827    0.00719
  6 Cu   -0.02280   -0.02071   -0.04128
  7 Cu    0.00397   -0.02046   -0.03714
  8 Cu    0.00206   -0.00123   -0.00054
  9 Cu    0.00033   -0.00218   -0.00088
 10 Cu    0.00943   -0.00100   -0.00279
 11 Cu    0.00629   -0.00132    0.00297
 12 Cu    0.02601   -0.04273    0.04423
 13 Cu    0.01405   -0.00986    0.00440
 14 Cu    0.00691   -0.00457   -0.01283
 15 Cu    0.02479   -0.00803   -0.01672
 16 Cu   -0.00508    0.00307    0.05225
 17 Cu    0.00390   -0.00153    0.03937
 18 Cu    0.00292    0.01286    0.02707
 19 Cu   -0.01430    0.00075    0.04576
 20 Cu   -0.01107   -0.04177   -0.00457
 21 Cu    0.00746   -0.01850   -0.00910
 22 Cu   -0.01478    0.00428   -0.05932
 23 Cu    0.00244   -0.00280   -0.00217
 24 Cu    0.00077   -0.00577   -0.00461
 25 Cu    0.00219   -0.01139    0.01066
 26 Cu    0.00248   -0.00161   -0.00379
 27 Cu    0.00320   -0.00951   -0.00853
 28 Cu    0.00239   -0.01920   -0.01682
 29 Cu    0.00830   -0.01654   -0.00397
 30 Cu   -0.00721    0.00029    0.05113
 31 Cu    0.00166   -0.00024    0.04002
 32 Cu    0.00311   -0.00683   -0.06626
 33 Cu    0.00726   -0.02128   -0.08599
 34 Cu    0.00033   -0.00523   -0.01394
 35 Cu    0.00401    0.00289   -0.01731
 36 Cu    0.01531   -0.00180   -0.01320
 37 Cu    0.02292   -0.02471   -0.05952
 38 Cu    0.00450    0.00398    0.04443
 39 Cu    0.01192    0.00113    0.05184
 40 Cu   -0.00744   -0.00839   -0.05183
 41 Cu    0.01283   -0.01588   -0.05550
 42 Cu    0.00493   -0.00607   -0.03377
 43 Cu    0.00141   -0.00247   -0.00096
 44 Cu    0.00524   -0.00650   -0.00781
 45 Cu    0.00655   -0.00839   -0.00814
 46 Cu    0.00565   -0.00451   -0.00402
 47 Cu    0.01021   -0.01594   -0.01666
 48 H     0.00996    0.07783    0.13642
 49 H    -0.22207    0.24526   -0.45207
 50 H     0.08580    0.05393    0.16834
 51 H    -0.01288    0.01640    0.00614
 52 H    -0.00096   -0.00589    0.01644
 53 H    -0.02195   -0.02715    0.03604
 54 H    -0.01497   -0.01105    0.01420
 55 H    -0.04077   -0.00666   -0.00929
 56 H    -0.02715   -0.00997   -0.00853
 57 H     0.00689   -0.01559    0.00220
 58 H    -0.00090   -0.00607    0.01274
 59 H    -0.00760   -0.00791    0.00902
 60 H    -0.02171   -0.01523   -0.00529
 61 H     0.00168   -0.00009    0.01723
 62 H     0.01632    0.00023    0.00405
 63 H    -0.01049    0.00533    0.00597
 64 H    -0.00553   -0.00736    0.00793
 65 H    -0.00282    0.00134    0.00756
 66 O     0.09683    0.09547    0.29346
 67 O    -0.00354    0.01496   -0.00466
 68 O     0.02766   -0.03561   -0.00436
 69 O    -0.07844   -0.00796    0.04125
 70 O     0.00352   -0.00887   -0.00396
 71 O     0.00086   -0.02324   -0.01397
 72 O    -0.00520   -0.00004    0.00066
 73 O     0.00309   -0.00274   -0.00118

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153825    1.469976   14.199983    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445198    3.683092   14.185049    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742690    1.467787   14.199525    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026177    3.682691   14.206000    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315932    4.380013   16.363480    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022916    2.178611   16.334934    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730070    4.415488   16.271071    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459985    2.181081   16.289933    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734234    5.918640   14.192517    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019828    8.135760   14.194292    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301438    5.895464   14.210870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582020    8.143579   14.185574    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.635753   16.276687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297241    8.843713   16.303164    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021398    6.626777   16.309954    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303424    1.458211   14.199553    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585008    3.687045   14.184674    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170352    4.414774   16.262455    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587496    2.184896   16.320416    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161926    5.914813   14.187128    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448022    8.137793   14.180727    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728484    8.858744   16.272717    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444596    6.636863   16.296227    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160516    8.856035   16.259750    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320016    1.797623   19.592897    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150401    2.729554   17.745015    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592427    2.486365   19.956478    ( 0.0000,  0.0000,  0.0000)
  51 H      3.017993    4.617533   19.656880    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190032    4.502807   18.584214    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744568    3.990784   19.637868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382809    4.916705   18.523570    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744597    1.503907   20.278582    ( 0.0000,  0.0000,  0.0000)
  56 H      4.666873    3.087722   20.306188    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361879    6.177311   19.670286    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357576    7.075183   18.565484    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100722    6.828552   20.114768    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025078    9.010386   19.663736    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189441    8.948139   18.576932    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800735    8.466983   19.696134    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378947    9.329636   18.523570    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664121    5.897632   20.071352    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602631    7.620301   20.080506    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522274    2.658806   19.534377    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033988    4.568723   19.575935    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354063    0.391476   19.532343    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191409    2.310440   20.655615    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492658    7.022587   19.566305    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038910    8.907771   19.571927    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322549    4.843681   19.528106    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105555    6.768365   20.460043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:32  -5.42   +inf  -269.716980    3             
iter:   2  12:52:39  -6.55  -4.08  -269.716837    2             
iter:   3  12:53:45  -6.70  -4.14  -269.716827    2             
iter:   4  12:54:51  -6.04  -4.23  -269.716762    3             
iter:   5  12:55:57  -6.68  -4.33  -269.716683    2             
iter:   6  12:57:03  -6.87  -4.59  -269.716678    2             
iter:   7  12:58:09  -6.74  -4.76  -269.716710    2             
iter:   8  12:59:15  -7.98  -4.92  -269.716703    2             

Converged after 8 iterations.

Dipole moment: (45.217537, -5.021991, 0.166697) |e|*Ang

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

Kinetic:       -613.557232
Potential:     +459.617204
External:        +0.000000
XC:            -126.489983
Entropy (-ST):   -0.521893
Local:          +10.974254
--------------------------
Free energy:   -269.977649
Extrapolated:  -269.716703

Fermi level: -2.18758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45963    0.23456
  0   296     -2.42056    0.22783
  0   297     -2.27257    0.17514
  0   298     -1.92799    0.01735

  1   295     -2.51789    0.24113
  1   296     -2.48043    0.23731
  1   297     -2.37218    0.21591
  1   298     -2.28591    0.18194



Forces in eV/Ang:
  0 Cu    0.00349   -0.01019    0.02979
  1 Cu    0.00208   -0.00174    0.05209
  2 Cu    0.00576   -0.00003    0.04414
  3 Cu   -0.00333    0.00125    0.04299
  4 Cu    0.01340   -0.00815   -0.02225
  5 Cu   -0.00688    0.00832    0.00745
  6 Cu   -0.02265   -0.02102   -0.04084
  7 Cu    0.00369   -0.02031   -0.03603
  8 Cu    0.00158   -0.00184   -0.00031
  9 Cu    0.00084   -0.00240   -0.00186
 10 Cu    0.01010   -0.00173   -0.00263
 11 Cu    0.00665   -0.00162    0.00293
 12 Cu    0.02520   -0.04255    0.04542
 13 Cu    0.01282   -0.01046    0.00502
 14 Cu    0.00717   -0.00486   -0.01137
 15 Cu    0.02512   -0.00858   -0.01407
 16 Cu   -0.00491    0.00292    0.05228
 17 Cu    0.00405   -0.00162    0.03939
 18 Cu    0.00282    0.01292    0.02788
 19 Cu   -0.01464    0.00088    0.04549
 20 Cu   -0.01154   -0.04144   -0.00352
 21 Cu    0.00718   -0.01847   -0.00861
 22 Cu   -0.01443    0.00382   -0.05931
 23 Cu    0.00294   -0.00242   -0.00234
 24 Cu    0.00073   -0.00500   -0.00409
 25 Cu    0.00174   -0.01130    0.01071
 26 Cu    0.00189   -0.00122   -0.00335
 27 Cu    0.00308   -0.00883   -0.00833
 28 Cu    0.00282   -0.01907   -0.01720
 29 Cu    0.00828   -0.01646   -0.00371
 30 Cu   -0.00739    0.00046    0.05097
 31 Cu    0.00173   -0.00011    0.04077
 32 Cu    0.00324   -0.00617   -0.06585
 33 Cu    0.00736   -0.02138   -0.08661
 34 Cu   -0.00009   -0.00560   -0.01375
 35 Cu    0.00316    0.00229   -0.01731
 36 Cu    0.01578   -0.00192   -0.01147
 37 Cu    0.02354   -0.02604   -0.05714
 38 Cu    0.00442    0.00376    0.04536
 39 Cu    0.01210    0.00124    0.05237
 40 Cu   -0.00678   -0.00844   -0.05134
 41 Cu    0.01271   -0.01579   -0.05478
 42 Cu    0.00490   -0.00612   -0.03382
 43 Cu    0.00133   -0.00191   -0.00106
 44 Cu    0.00574   -0.00572   -0.00735
 45 Cu    0.00587   -0.00820   -0.00934
 46 Cu    0.00580   -0.00383   -0.00337
 47 Cu    0.01020   -0.01566   -0.01567
 48 H     0.04212    0.02114    0.13954
 49 H    -0.22195    0.24541   -0.45175
 50 H     0.11619    0.05422    0.15412
 51 H     0.00185    0.01403    0.00249
 52 H     0.00573   -0.00893   -0.03038
 53 H    -0.02335   -0.03262    0.03556
 54 H    -0.01463   -0.01094    0.00781
 55 H    -0.06273   -0.04967   -0.02973
 56 H    -0.00314   -0.04684    0.00785
 57 H    -0.00148   -0.00293   -0.00013
 58 H    -0.00274   -0.00505   -0.00021
 59 H     0.00299   -0.00549    0.00405
 60 H     0.01888   -0.01922   -0.00976
 61 H     0.00975    0.00093   -0.02776
 62 H    -0.00717   -0.03614    0.01024
 63 H    -0.01272    0.00426    0.02116
 64 H     0.00141    0.00187    0.01082
 65 H    -0.00061    0.00431    0.00439
 66 O     0.02818    0.15281    0.30663
 67 O    -0.02770    0.01779    0.04980
 68 O     0.06269    0.00352   -0.02543
 69 O    -0.07735    0.08140    0.04325
 70 O     0.01364   -0.02584    0.01222
 71 O    -0.05573   -0.02061    0.03884
 72 O    -0.00079    0.00394    0.00797
 73 O    -0.01612   -0.01762    0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153830    1.469972   14.199976    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445198    3.683091   14.185054    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742689    1.467784   14.199524    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026176    3.682692   14.205994    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315930    4.380006   16.363478    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022918    2.178615   16.334926    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730072    4.415485   16.271075    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459989    2.181076   16.289941    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734236    5.918639   14.192521    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019829    8.135759   14.194295    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301437    5.895469   14.210871    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582024    8.143582   14.185578    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588674    6.635751   16.276690    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297243    8.843717   16.303171    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021401    6.626778   16.309961    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303421    1.458206   14.199540    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585008    3.687050   14.184653    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170349    4.414771   16.262471    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587486    2.184901   16.320396    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161929    5.914808   14.187129    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448025    8.137786   14.180729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728484    8.858746   16.272726    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444596    6.636860   16.296242    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160519    8.856033   16.259762    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320100    1.797503   19.592992    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150467    2.729579   17.744996    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592490    2.486371   19.956486    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018045    4.617533   19.656884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190064    4.502758   18.584108    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744575    3.990778   19.637868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382801    4.916715   18.523552    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744558    1.503770   20.278459    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667015    3.087606   20.306165    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361852    6.177349   19.670279    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357559    7.075184   18.565452    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100732    6.828543   20.114738    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025158    9.010361   19.663715    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189473    8.948152   18.576847    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800671    8.466911   19.696152    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378956    9.329613   18.523600    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664131    5.897641   20.071363    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602625    7.620312   20.080503    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522106    2.658928   19.534397    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033948    4.568688   19.576080    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354162    0.391545   19.532279    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191439    2.310687   20.655606    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492673    7.022540   19.566333    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038776    8.907762   19.572046    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322563    4.843701   19.528121    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105508    6.768314   20.460037    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:01:02  -5.41   +inf  -269.717861    2             
iter:   2  13:02:08  -5.42  -3.70  -269.717694    2             
iter:   3  13:03:14  -6.22  -3.82  -269.716833    2             
iter:   4  13:04:20  -6.04  -4.52  -269.716806    2             
iter:   5  13:05:26  -7.71  -5.02  -269.716805    2             

Converged after 5 iterations.

Dipole moment: (45.219354, -5.019841, 0.166785) |e|*Ang

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

Kinetic:       -613.589929
Potential:     +459.650006
External:        +0.000000
XC:            -126.480467
Entropy (-ST):   -0.521910
Local:          +10.964540
--------------------------
Free energy:   -269.977760
Extrapolated:  -269.716805

Fermi level: -2.18757

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45964    0.23456
  0   296     -2.42056    0.22783
  0   297     -2.27258    0.17514
  0   298     -1.92793    0.01734

  1   295     -2.51787    0.24113
  1   296     -2.48042    0.23731
  1   297     -2.37218    0.21592
  1   298     -2.28587    0.18193



Forces in eV/Ang:
  0 Cu    0.00351   -0.01008    0.02944
  1 Cu    0.00204   -0.00181    0.05167
  2 Cu    0.00577    0.00005    0.04374
  3 Cu   -0.00330    0.00116    0.04242
  4 Cu    0.01344   -0.00835   -0.02217
  5 Cu   -0.00684    0.00831    0.00756
  6 Cu   -0.02271   -0.02121   -0.04085
  7 Cu    0.00367   -0.02030   -0.03608
  8 Cu    0.00180   -0.00192   -0.00016
  9 Cu    0.00078   -0.00262   -0.00131
 10 Cu    0.00991   -0.00167   -0.00247
 11 Cu    0.00669   -0.00183    0.00328
 12 Cu    0.02523   -0.04241    0.04481
 13 Cu    0.01243   -0.01059    0.00514
 14 Cu    0.00729   -0.00492   -0.01006
 15 Cu    0.02497   -0.00813   -0.01471
 16 Cu   -0.00495    0.00282    0.05189
 17 Cu    0.00405   -0.00153    0.03897
 18 Cu    0.00281    0.01281    0.02733
 19 Cu   -0.01465    0.00098    0.04514
 20 Cu   -0.01152   -0.04125   -0.00356
 21 Cu    0.00722   -0.01849   -0.00862
 22 Cu   -0.01450    0.00382   -0.05926
 23 Cu    0.00283   -0.00244   -0.00200
 24 Cu    0.00070   -0.00492   -0.00412
 25 Cu    0.00185   -0.01139    0.01103
 26 Cu    0.00214   -0.00116   -0.00317
 27 Cu    0.00342   -0.00882   -0.00878
 28 Cu    0.00252   -0.01923   -0.01599
 29 Cu    0.00813   -0.01645   -0.00319
 30 Cu   -0.00743    0.00054    0.05065
 31 Cu    0.00173   -0.00021    0.04026
 32 Cu    0.00322   -0.00624   -0.06576
 33 Cu    0.00737   -0.02158   -0.08645
 34 Cu   -0.00006   -0.00542   -0.01356
 35 Cu    0.00319    0.00227   -0.01663
 36 Cu    0.01557   -0.00210   -0.01180
 37 Cu    0.02423   -0.02574   -0.05813
 38 Cu    0.00447    0.00368    0.04481
 39 Cu    0.01212    0.00133    0.05189
 40 Cu   -0.00678   -0.00820   -0.05128
 41 Cu    0.01271   -0.01559   -0.05472
 42 Cu    0.00493   -0.00614   -0.03379
 43 Cu    0.00134   -0.00192   -0.00049
 44 Cu    0.00556   -0.00559   -0.00700
 45 Cu    0.00638   -0.00822   -0.00908
 46 Cu    0.00560   -0.00401   -0.00389
 47 Cu    0.00999   -0.01594   -0.01609
 48 H     0.03620    0.02972    0.13831
 49 H    -0.22219    0.24521   -0.45210
 50 H     0.11138    0.05438    0.15581
 51 H    -0.00082    0.01375    0.00316
 52 H     0.00349   -0.00767   -0.02232
 53 H    -0.02296   -0.03202    0.03569
 54 H    -0.01435   -0.01133    0.00898
 55 H    -0.05739   -0.03785   -0.02456
 56 H    -0.00930   -0.03738    0.00560
 57 H     0.00003   -0.00495    0.00060
 58 H    -0.00232   -0.00511    0.00132
 59 H     0.00212   -0.00542    0.00447
 60 H     0.01332   -0.01826   -0.00804
 61 H     0.00818    0.00045   -0.02153
 62 H    -0.00389   -0.03121    0.00857
 63 H    -0.01292    0.00525    0.01790
 64 H     0.00085    0.00084    0.01054
 65 H    -0.00038    0.00365    0.00458
 66 O     0.02440    0.15450    0.30937
 67 O    -0.03130    0.01921    0.04975
 68 O     0.05727    0.00999   -0.02637
 69 O    -0.07919    0.08136    0.04265
 70 O     0.01394   -0.02318    0.01448
 71 O    -0.05586   -0.01820    0.04380
 72 O    -0.00045    0.00297    0.00723
 73 O    -0.01627   -0.01601    0.00081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153840    1.469964   14.199962    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445199    3.683089   14.185066    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742689    1.467778   14.199521    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026176    3.682696   14.205985    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315926    4.379994   16.363470    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022922    2.178624   16.334911    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730075    4.415478   16.271087    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.459995    2.181068   16.289956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734240    5.918638   14.192530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019830    8.135757   14.194300    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301436    5.895477   14.210873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582032    8.143587   14.185586    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.635747   16.276696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297246    8.843724   16.303187    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021407    6.626780   16.309977    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303416    1.458196   14.199514    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585009    3.687059   14.184615    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170341    4.414763   16.262503    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587469    2.184912   16.320352    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161933    5.914800   14.187132    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448030    8.137775   14.180735    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728488    8.858752   16.272744    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444595    6.636853   16.296271    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160523    8.856029   16.259783    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320253    1.797285   19.593178    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150602    2.729628   17.744959    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592600    2.486386   19.956506    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018142    4.617531   19.656895    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190121    4.502663   18.583917    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744590    3.990767   19.637867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382785    4.916734   18.523518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744496    1.503532   20.278228    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667280    3.087403   20.306110    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361802    6.177420   19.670269    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357526    7.075187   18.565391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100750    6.828524   20.114680    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025302    9.010312   19.663679    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189534    8.948176   18.576694    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800553    8.466782   19.696182    ( 0.0000,  0.0000,  0.0000)
  63 H      1.378975    9.329570   18.523651    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664148    5.897657   20.071384    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602614    7.620332   20.080498    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521757    2.659180   19.534444    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033857    4.568622   19.576372    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354343    0.391703   19.532146    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191495    2.311180   20.655587    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492704    7.022454   19.566395    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038506    8.907750   19.572301    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322591    4.843739   19.528147    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105414    6.768217   20.460020    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:10:08  -5.48   +inf  -269.718161    2             
iter:   2  13:11:14  -5.33  -3.66  -269.717990    2             
iter:   3  13:12:20  -6.19  -3.76  -269.716961    2             
iter:   4  13:13:26  -6.26  -4.59  -269.716930    2             
iter:   5  13:14:32  -7.18  -4.85  -269.716964    2             
iter:   6  13:15:38  -7.43  -4.69  -269.716951    2             

Converged after 6 iterations.

Dipole moment: (45.224184, -5.014658, 0.166070) |e|*Ang

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

Kinetic:       -613.605459
Potential:     +459.657155
External:        +0.000000
XC:            -126.472335
Entropy (-ST):   -0.521894
Local:          +10.964634
--------------------------
Free energy:   -269.977898
Extrapolated:  -269.716951

Fermi level: -2.18812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46019    0.23456
  0   296     -2.42111    0.22783
  0   297     -2.27313    0.17515
  0   298     -1.92850    0.01735

  1   295     -2.51841    0.24113
  1   296     -2.48094    0.23731
  1   297     -2.37268    0.21590
  1   298     -2.28644    0.18194



Forces in eV/Ang:
  0 Cu    0.00366   -0.00968    0.02994
  1 Cu    0.00214   -0.00210    0.05209
  2 Cu    0.00548    0.00035    0.04436
  3 Cu   -0.00328    0.00091    0.04289
  4 Cu    0.01333   -0.00860   -0.02212
  5 Cu   -0.00706    0.00844    0.00753
  6 Cu   -0.02272   -0.02152   -0.04106
  7 Cu    0.00381   -0.02023   -0.03644
  8 Cu    0.00176   -0.00165   -0.00105
  9 Cu    0.00045   -0.00279   -0.00219
 10 Cu    0.00951   -0.00144   -0.00352
 11 Cu    0.00644   -0.00207    0.00230
 12 Cu    0.02510   -0.04253    0.04444
 13 Cu    0.01268   -0.01118    0.00542
 14 Cu    0.00731   -0.00491   -0.00947
 15 Cu    0.02482   -0.00814   -0.01577
 16 Cu   -0.00497    0.00257    0.05242
 17 Cu    0.00390   -0.00118    0.03959
 18 Cu    0.00294    0.01243    0.02776
 19 Cu   -0.01433    0.00120    0.04574
 20 Cu   -0.01118   -0.04096   -0.00372
 21 Cu    0.00734   -0.01859   -0.00865
 22 Cu   -0.01450    0.00400   -0.05915
 23 Cu    0.00243   -0.00254   -0.00293
 24 Cu    0.00079   -0.00480   -0.00508
 25 Cu    0.00213   -0.01134    0.00992
 26 Cu    0.00227   -0.00092   -0.00443
 27 Cu    0.00329   -0.00836   -0.00925
 28 Cu    0.00224   -0.01890   -0.01542
 29 Cu    0.00801   -0.01609   -0.00302
 30 Cu   -0.00729    0.00078    0.05126
 31 Cu    0.00163   -0.00058    0.04069
 32 Cu    0.00330   -0.00639   -0.06592
 33 Cu    0.00751   -0.02193   -0.08616
 34 Cu    0.00035   -0.00538   -0.01428
 35 Cu    0.00377    0.00193   -0.01745
 36 Cu    0.01572   -0.00239   -0.01302
 37 Cu    0.02434   -0.02639   -0.05839
 38 Cu    0.00436    0.00343    0.04530
 39 Cu    0.01196    0.00158    0.05242
 40 Cu   -0.00714   -0.00784   -0.05113
 41 Cu    0.01270   -0.01528   -0.05479
 42 Cu    0.00483   -0.00634   -0.03342
 43 Cu    0.00142   -0.00201   -0.00152
 44 Cu    0.00527   -0.00539   -0.00806
 45 Cu    0.00710   -0.00811   -0.00806
 46 Cu    0.00582   -0.00401   -0.00460
 47 Cu    0.00958   -0.01559   -0.01700
 48 H     0.02398    0.05150    0.13627
 49 H    -0.22199    0.24494   -0.45104
 50 H     0.10124    0.05316    0.16030
 51 H    -0.00687    0.01397    0.00381
 52 H     0.00051   -0.00628   -0.00318
 53 H    -0.02243   -0.03047    0.03590
 54 H    -0.01418   -0.01157    0.01174
 55 H    -0.04406   -0.01415   -0.01246
 56 H    -0.02318   -0.01830   -0.00297
 57 H     0.00363   -0.01026    0.00141
 58 H    -0.00170   -0.00514    0.00582
 59 H    -0.00101   -0.00585    0.00611
 60 H    -0.00077   -0.01658   -0.00638
 61 H     0.00595    0.00002   -0.00550
 62 H     0.00433   -0.01810    0.00641
 63 H    -0.01295    0.00584    0.01141
 64 H    -0.00167   -0.00297    0.00879
 65 H    -0.00042    0.00199    0.00562
 66 O     0.06002    0.12477    0.30199
 67 O    -0.01800    0.01879    0.01922
 68 O     0.04136   -0.00836   -0.01264
 69 O    -0.08137    0.01610    0.04108
 70 O     0.00806   -0.01372    0.00651
 71 O    -0.02795   -0.01828    0.01792
 72 O    -0.00224    0.00113    0.00386
 73 O    -0.00824   -0.00689    0.00051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153858    1.469952   14.199936    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445198    3.683084   14.185082    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742685    1.467769   14.199513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026174    3.682699   14.205966    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315918    4.379974   16.363456    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022927    2.178636   16.334887    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730080    4.415468   16.271111    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460003    2.181055   16.289974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734245    5.918634   14.192542    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019831    8.135755   14.194305    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301436    5.895491   14.210874    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582046    8.143597   14.185596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.635743   16.276702    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297250    8.843736   16.303218    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021416    6.626785   16.310004    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303409    1.458181   14.199470    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585012    3.687073   14.184551    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170329    4.414749   16.262548    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587442    2.184927   16.320281    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161941    5.914785   14.187134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448037    8.137757   14.180740    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728496    8.858761   16.272777    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444594    6.636841   16.296314    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160529    8.856023   16.259812    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320441    1.797034   19.593463    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150817    2.729703   17.744906    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592730    2.486404   19.956556    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018270    4.617528   19.656915    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190197    4.502519   18.583701    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744618    3.990756   19.637867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382760    4.916762   18.523478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744460    1.503266   20.277916    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667637    3.087172   20.305985    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361738    6.177509   19.670256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357477    7.075190   18.565314    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100767    6.828493   20.114594    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025470    9.010243   19.663630    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189620    8.948212   18.576521    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800401    8.466635   19.696219    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379004    9.329505   18.523702    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664165    5.897665   20.071409    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602596    7.620355   20.080494    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521328    2.659472   19.534495    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033756    4.568517   19.576720    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354562    0.391896   19.531984    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191575    2.311711   20.655549    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492730    7.022357   19.566468    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038182    8.907735   19.572618    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322631    4.843790   19.528175    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105294    6.768101   20.459990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:36  -5.71   +inf  -269.717338    2             
iter:   2  13:20:42  -5.79  -3.83  -269.717349    2             
iter:   3  13:21:48  -6.51  -3.97  -269.716965    2             
iter:   4  13:22:54  -6.26  -4.40  -269.717026    2             
iter:   5  13:24:00  -7.32  -4.67  -269.717024    2             
iter:   6  13:25:06  -7.24  -4.58  -269.716987    2             
iter:   7  13:26:12  -7.36  -5.05  -269.716975    2             
iter:   8  13:27:18  -8.68  -5.29  -269.716971    2             

Converged after 8 iterations.

Dipole moment: (45.229500, -5.009681, 0.166129) |e|*Ang

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

Kinetic:       -613.541588
Potential:     +459.590908
External:        +0.000000
XC:            -126.470600
Entropy (-ST):   -0.521937
Local:          +10.965278
--------------------------
Free energy:   -269.977939
Extrapolated:  -269.716971

Fermi level: -2.18844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46055    0.23457
  0   296     -2.42147    0.22784
  0   297     -2.27350    0.17517
  0   298     -1.92870    0.01733

  1   295     -2.51874    0.24113
  1   296     -2.48127    0.23731
  1   297     -2.37293    0.21588
  1   298     -2.28670    0.18191



Forces in eV/Ang:
  0 Cu    0.00360   -0.00990    0.02899
  1 Cu    0.00196   -0.00172    0.05125
  2 Cu    0.00562    0.00006    0.04326
  3 Cu   -0.00315    0.00123    0.04142
  4 Cu    0.01356   -0.00819   -0.02279
  5 Cu   -0.00678    0.00821    0.00682
  6 Cu   -0.02317   -0.02109   -0.04225
  7 Cu    0.00368   -0.02044   -0.03748
  8 Cu    0.00191   -0.00146   -0.00069
  9 Cu    0.00056   -0.00259   -0.00208
 10 Cu    0.00946   -0.00138   -0.00348
 11 Cu    0.00624   -0.00185    0.00242
 12 Cu    0.02529   -0.04240    0.04307
 13 Cu    0.01303   -0.01133    0.00403
 14 Cu    0.00754   -0.00440   -0.01131
 15 Cu    0.02503   -0.00812   -0.01829
 16 Cu   -0.00511    0.00282    0.05153
 17 Cu    0.00397   -0.00154    0.03868
 18 Cu    0.00284    0.01267    0.02646
 19 Cu   -0.01450    0.00084    0.04501
 20 Cu   -0.01124   -0.04132   -0.00446
 21 Cu    0.00732   -0.01849   -0.00949
 22 Cu   -0.01482    0.00440   -0.06010
 23 Cu    0.00246   -0.00242   -0.00287
 24 Cu    0.00064   -0.00530   -0.00501
 25 Cu    0.00201   -0.01120    0.00987
 26 Cu    0.00211   -0.00146   -0.00439
 27 Cu    0.00313   -0.00838   -0.01097
 28 Cu    0.00161   -0.01926   -0.01679
 29 Cu    0.00788   -0.01596   -0.00463
 30 Cu   -0.00737    0.00056    0.05057
 31 Cu    0.00168   -0.00024    0.03928
 32 Cu    0.00315   -0.00680   -0.06682
 33 Cu    0.00770   -0.02162   -0.08680
 34 Cu    0.00033   -0.00520   -0.01377
 35 Cu    0.00382    0.00214   -0.01679
 36 Cu    0.01541   -0.00214   -0.01538
 37 Cu    0.02389   -0.02612   -0.06016
 38 Cu    0.00460    0.00372    0.04375
 39 Cu    0.01205    0.00118    0.05114
 40 Cu   -0.00723   -0.00806   -0.05184
 41 Cu    0.01289   -0.01558   -0.05568
 42 Cu    0.00514   -0.00624   -0.03406
 43 Cu    0.00151   -0.00182   -0.00137
 44 Cu    0.00551   -0.00576   -0.00795
 45 Cu    0.00760   -0.00866   -0.00931
 46 Cu    0.00612   -0.00400   -0.00655
 47 Cu    0.00968   -0.01607   -0.01946
 48 H     0.01001    0.07638    0.13371
 49 H    -0.22193    0.24486   -0.45080
 50 H     0.08860    0.05287    0.16562
 51 H    -0.01435    0.01425    0.00512
 52 H    -0.00281   -0.00475    0.01793
 53 H    -0.02208   -0.02818    0.03615
 54 H    -0.01407   -0.01157    0.01433
 55 H    -0.03031    0.01173    0.00039
 56 H    -0.03799    0.00315   -0.01189
 57 H     0.00761   -0.01628    0.00230
 58 H    -0.00084   -0.00558    0.01079
 59 H    -0.00458   -0.00672    0.00801
 60 H    -0.01725   -0.01477   -0.00430
 61 H     0.00268   -0.00066    0.01297
 62 H     0.01411   -0.00333    0.00365
 63 H    -0.01245    0.00665    0.00321
 64 H    -0.00457   -0.00712    0.00711
 65 H    -0.00104   -0.00019    0.00687
 66 O     0.09271    0.09823    0.29894
 67 O    -0.00598    0.01799   -0.00676
 68 O     0.02607   -0.02487    0.00021
 69 O    -0.08285   -0.03899    0.03917
 70 O     0.00323   -0.00534    0.00042
 71 O    -0.00311   -0.01848   -0.00476
 72 O    -0.00426   -0.00097    0.00157
 73 O    -0.00093    0.00074    0.00008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153859    1.469952   14.199934    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445198    3.683083   14.185083    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742685    1.467769   14.199512    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026174    3.682700   14.205965    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315918    4.379973   16.363454    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022928    2.178637   16.334884    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730081    4.415467   16.271112    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460004    2.181054   16.289973    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734245    5.918634   14.192543    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019831    8.135754   14.194305    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301436    5.895493   14.210873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582048    8.143597   14.185596    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.635742   16.276701    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297250    8.843737   16.303219    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021417    6.626786   16.310006    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303408    1.458180   14.199467    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585012    3.687074   14.184546    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170328    4.414748   16.262549    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587440    2.184928   16.320274    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161941    5.914784   14.187134    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448038    8.137755   14.180740    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728498    8.858761   16.272779    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444594    6.636840   16.296316    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160529    8.856023   16.259812    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320440    1.797041   19.593482    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150833    2.729708   17.744903    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592727    2.486405   19.956565    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018272    4.617527   19.656918    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190199    4.502510   18.583708    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744620    3.990757   19.637867    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382758    4.916764   18.523478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744473    1.503275   20.277907    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667647    3.087179   20.305965    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361737    6.177509   19.670256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357474    7.075190   18.565314    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100764    6.828490   20.114589    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025465    9.010240   19.663629    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189624    8.948214   18.576527    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800400    8.466639   19.696219    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379007    9.329501   18.523698    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664163    5.897661   20.071409    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602595    7.620354   20.080495    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521330    2.659466   19.534494    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033761    4.568509   19.576717    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354561    0.391893   19.531985    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191579    2.311687   20.655544    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492727    7.022359   19.566467    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038185    8.907734   19.572619    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322632    4.843792   19.528174    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105293    6.768101   20.459987    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:29:03  -6.24   +inf  -269.717207    2             
iter:   2  13:30:10  -6.33  -4.15  -269.717059    2             
iter:   3  13:31:16  -7.10  -4.29  -269.717004    2             
iter:   4  13:32:22  -7.00  -4.97  -269.716981    2             
iter:   5  13:33:28  -8.48  -5.48  -269.716978    2             

Converged after 5 iterations.

Dipole moment: (45.229807, -5.009759, 0.165836) |e|*Ang

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

Kinetic:       -613.629192
Potential:     +459.667155
External:        +0.000000
XC:            -126.462480
Entropy (-ST):   -0.521925
Local:          +10.968501
--------------------------
Free energy:   -269.977941
Extrapolated:  -269.716978

Fermi level: -2.18863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46073    0.23456
  0   296     -2.42165    0.22784
  0   297     -2.27367    0.17517
  0   298     -1.92890    0.01733

  1   295     -2.51893    0.24113
  1   296     -2.48146    0.23731
  1   297     -2.37311    0.21588
  1   298     -2.28690    0.18191



Forces in eV/Ang:
  0 Cu    0.00360   -0.00989    0.02908
  1 Cu    0.00202   -0.00183    0.05137
  2 Cu    0.00561    0.00010    0.04338
  3 Cu   -0.00319    0.00113    0.04180
  4 Cu    0.01350   -0.00832   -0.02276
  5 Cu   -0.00684    0.00830    0.00681
  6 Cu   -0.02297   -0.02123   -0.04208
  7 Cu    0.00370   -0.02035   -0.03730
  8 Cu    0.00181   -0.00156   -0.00043
  9 Cu    0.00060   -0.00273   -0.00174
 10 Cu    0.00965   -0.00145   -0.00306
 11 Cu    0.00643   -0.00201    0.00278
 12 Cu    0.02589   -0.04253    0.04392
 13 Cu    0.01297   -0.01074    0.00368
 14 Cu    0.00728   -0.00477   -0.01182
 15 Cu    0.02474   -0.00839   -0.01725
 16 Cu   -0.00505    0.00278    0.05160
 17 Cu    0.00396   -0.00146    0.03872
 18 Cu    0.00287    0.01265    0.02671
 19 Cu   -0.01448    0.00093    0.04501
 20 Cu   -0.01128   -0.04119   -0.00443
 21 Cu    0.00732   -0.01856   -0.00942
 22 Cu   -0.01468    0.00417   -0.06011
 23 Cu    0.00259   -0.00242   -0.00256
 24 Cu    0.00069   -0.00505   -0.00466
 25 Cu    0.00198   -0.01130    0.01028
 26 Cu    0.00204   -0.00122   -0.00395
 27 Cu    0.00343   -0.00883   -0.00962
 28 Cu    0.00228   -0.01921   -0.01789
 29 Cu    0.00809   -0.01625   -0.00488
 30 Cu   -0.00735    0.00059    0.05057
 31 Cu    0.00165   -0.00031    0.03965
 32 Cu    0.00319   -0.00655   -0.06673
 33 Cu    0.00758   -0.02168   -0.08689
 34 Cu    0.00023   -0.00520   -0.01360
 35 Cu    0.00359    0.00200   -0.01661
 36 Cu    0.01507   -0.00219   -0.01386
 37 Cu    0.02425   -0.02562   -0.05990
 38 Cu    0.00451    0.00366    0.04411
 39 Cu    0.01204    0.00131    0.05135
 40 Cu   -0.00714   -0.00803   -0.05194
 41 Cu    0.01285   -0.01549   -0.05564
 42 Cu    0.00503   -0.00630   -0.03410
 43 Cu    0.00143   -0.00187   -0.00105
 44 Cu    0.00557   -0.00556   -0.00754
 45 Cu    0.00642   -0.00844   -0.00952
 46 Cu    0.00561   -0.00375   -0.00549
 47 Cu    0.01023   -0.01597   -0.01837
 48 H     0.01023    0.07653    0.13291
 49 H    -0.22208    0.24515   -0.45051
 50 H     0.08823    0.05319    0.16554
 51 H    -0.01478    0.01428    0.00511
 52 H    -0.00252   -0.00457    0.01764
 53 H    -0.02246   -0.02802    0.03615
 54 H    -0.01419   -0.01148    0.01425
 55 H    -0.03077    0.01115    0.00073
 56 H    -0.03828    0.00294   -0.01145
 57 H     0.00755   -0.01638    0.00207
 58 H    -0.00055   -0.00586    0.01113
 59 H    -0.00457   -0.00696    0.00830
 60 H    -0.01736   -0.01480   -0.00460
 61 H     0.00236   -0.00080    0.01320
 62 H     0.01444   -0.00364    0.00378
 63 H    -0.01226    0.00655    0.00295
 64 H    -0.00462   -0.00715    0.00711
 65 H    -0.00128   -0.00046    0.00698
 66 O     0.09544    0.09639    0.29789
 67 O    -0.00346    0.01689   -0.00850
 68 O     0.02751   -0.02866    0.00046
 69 O    -0.08222   -0.04207    0.03838
 70 O     0.00305   -0.00606   -0.00104
 71 O    -0.00269   -0.01951   -0.00838
 72 O    -0.00469   -0.00073    0.00098
 73 O    -0.00094    0.00016    0.00058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153862    1.469950   14.199931    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445198    3.683082   14.185086    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742684    1.467768   14.199510    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026173    3.682700   14.205962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315917    4.379970   16.363450    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022929    2.178638   16.334879    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730082    4.415466   16.271113    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460005    2.181052   16.289972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734246    5.918633   14.192544    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019831    8.135753   14.194306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301437    5.895495   14.210873    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582050    8.143598   14.185597    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.635742   16.276700    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297249    8.843739   16.303222    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021418    6.626787   16.310008    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303407    1.458178   14.199461    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585013    3.687076   14.184537    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170326    4.414746   16.262553    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587436    2.184931   16.320261    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161943    5.914782   14.187135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448039    8.137752   14.180741    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728499    8.858762   16.272783    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444594    6.636839   16.296320    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160530    8.856021   16.259813    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320440    1.797055   19.593519    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150866    2.729719   17.744898    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592721    2.486407   19.956583    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018276    4.617527   19.656923    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190203    4.502491   18.583721    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744625    3.990760   19.637868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382755    4.916768   18.523478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744499    1.503292   20.277889    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667668    3.087193   20.305927    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361736    6.177510   19.670256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357468    7.075189   18.565313    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100759    6.828483   20.114580    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025456    9.010233   19.663626    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189630    8.948218   18.576539    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800397    8.466648   19.696219    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379012    9.329493   18.523689    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664160    5.897653   20.071409    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602591    7.620353   20.080497    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521335    2.659452   19.534491    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033772    4.568490   19.576710    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354562    0.391886   19.531987    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191589    2.311637   20.655533    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492720    7.022363   19.566463    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038190    8.907732   19.572617    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322634    4.843796   19.528172    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105290    6.768101   20.459981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:35:13  -7.16   +inf  -269.717038    2             
iter:   2  13:36:19  -6.88  -4.47  -269.716986    2             
iter:   3  13:37:25  -7.82  -4.52  -269.716981    1             

Converged after 3 iterations.

Dipole moment: (45.229908, -5.009617, 0.165788) |e|*Ang

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

Kinetic:       -613.564191
Potential:     +459.608982
External:        +0.000000
XC:            -126.469517
Entropy (-ST):   -0.521931
Local:          +10.968710
--------------------------
Free energy:   -269.977947
Extrapolated:  -269.716981

Fermi level: -2.18860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46069    0.23456
  0   296     -2.42163    0.22784
  0   297     -2.27365    0.17517
  0   298     -1.92888    0.01733

  1   295     -2.51891    0.24113
  1   296     -2.48143    0.23731
  1   297     -2.37310    0.21589
  1   298     -2.28687    0.18191



Forces in eV/Ang:
  0 Cu    0.00363   -0.00984    0.02917
  1 Cu    0.00212   -0.00199    0.05137
  2 Cu    0.00549    0.00019    0.04358
  3 Cu   -0.00327    0.00100    0.04212
  4 Cu    0.01333   -0.00837   -0.02258
  5 Cu   -0.00702    0.00830    0.00697
  6 Cu   -0.02281   -0.02130   -0.04189
  7 Cu    0.00375   -0.02035   -0.03713
  8 Cu    0.00173   -0.00158   -0.00060
  9 Cu    0.00048   -0.00259   -0.00193
 10 Cu    0.00955   -0.00141   -0.00319
 11 Cu    0.00643   -0.00188    0.00270
 12 Cu    0.02525   -0.04246    0.04364
 13 Cu    0.01259   -0.01122    0.00438
 14 Cu    0.00729   -0.00472   -0.01107
 15 Cu    0.02494   -0.00807   -0.01685
 16 Cu   -0.00497    0.00273    0.05166
 17 Cu    0.00390   -0.00130    0.03885
 18 Cu    0.00291    0.01260    0.02699
 19 Cu   -0.01435    0.00109    0.04500
 20 Cu   -0.01116   -0.04115   -0.00422
 21 Cu    0.00733   -0.01850   -0.00917
 22 Cu   -0.01452    0.00420   -0.05977
 23 Cu    0.00245   -0.00252   -0.00268
 24 Cu    0.00078   -0.00507   -0.00480
 25 Cu    0.00212   -0.01133    0.01013
 26 Cu    0.00215   -0.00128   -0.00410
 27 Cu    0.00314   -0.00831   -0.01010
 28 Cu    0.00211   -0.01917   -0.01668
 29 Cu    0.00801   -0.01610   -0.00426
 30 Cu   -0.00728    0.00063    0.05051
 31 Cu    0.00163   -0.00048    0.03985
 32 Cu    0.00332   -0.00654   -0.06662
 33 Cu    0.00759   -0.02172   -0.08667
 34 Cu    0.00036   -0.00528   -0.01371
 35 Cu    0.00373    0.00212   -0.01686
 36 Cu    0.01569   -0.00238   -0.01436
 37 Cu    0.02430   -0.02615   -0.05926
 38 Cu    0.00439    0.00359    0.04449
 39 Cu    0.01197    0.00146    0.05164
 40 Cu   -0.00714   -0.00803   -0.05162
 41 Cu    0.01273   -0.01550   -0.05538
 42 Cu    0.00487   -0.00627   -0.03375
 43 Cu    0.00141   -0.00192   -0.00127
 44 Cu    0.00535   -0.00559   -0.00781
 45 Cu    0.00720   -0.00834   -0.00882
 46 Cu    0.00597   -0.00406   -0.00574
 47 Cu    0.00962   -0.01582   -0.01842
 48 H     0.01058    0.07587    0.13317
 49 H    -0.22202    0.24504   -0.45036
 50 H     0.08887    0.05298    0.16532
 51 H    -0.01410    0.01416    0.00500
 52 H    -0.00249   -0.00474    0.01710
 53 H    -0.02238   -0.02816    0.03618
 54 H    -0.01408   -0.01152    0.01417
 55 H    -0.03151    0.00922   -0.00027
 56 H    -0.03708    0.00117   -0.01102
 57 H     0.00755   -0.01630    0.00214
 58 H    -0.00075   -0.00564    0.01077
 59 H    -0.00454   -0.00677    0.00819
 60 H    -0.01697   -0.01479   -0.00457
 61 H     0.00263   -0.00072    0.01272
 62 H     0.01428   -0.00355    0.00385
 63 H    -0.01237    0.00658    0.00372
 64 H    -0.00462   -0.00708    0.00706
 65 H    -0.00130   -0.00017    0.00686
 66 O     0.09526    0.09718    0.29861
 67 O    -0.00406    0.01665   -0.00757
 68 O     0.02712   -0.02746    0.00095
 69 O    -0.08108   -0.04057    0.03753
 70 O     0.00264   -0.00585   -0.00069
 71 O    -0.00211   -0.01946   -0.00774
 72 O    -0.00441   -0.00072    0.00151
 73 O    -0.00067    0.00072    0.00029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153866    1.469948   14.199925    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445197    3.683081   14.185090    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742683    1.467766   14.199508    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026172    3.682701   14.205957    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315916    4.379965   16.363444    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022931    2.178640   16.334871    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730084    4.415464   16.271116    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460007    2.181050   16.289972    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734247    5.918633   14.192547    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019832    8.135752   14.194306    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301437    5.895498   14.210872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582053    8.143600   14.185598    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588675    6.635741   16.276699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297249    8.843742   16.303227    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021420    6.626789   16.310011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303406    1.458175   14.199451    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585015    3.687079   14.184523    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170322    4.414743   16.262558    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587430    2.184935   16.320242    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161945    5.914779   14.187135    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448040    8.137748   14.180742    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728502    8.858764   16.272790    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444594    6.636836   16.296326    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160532    8.856020   16.259815    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320440    1.797075   19.593574    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150916    2.729735   17.744889    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592711    2.486410   19.956611    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018283    4.617526   19.656932    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190210    4.502464   18.583740    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744632    3.990764   19.637868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382750    4.916774   18.523478    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744536    1.503317   20.277861    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667699    3.087211   20.305869    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361734    6.177511   19.670256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357460    7.075189   18.565312    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100751    6.828474   20.114567    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025443    9.010223   19.663622    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189640    8.948224   18.576556    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800394    8.466661   19.696219    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379020    9.329481   18.523677    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664154    5.897641   20.071409    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602586    7.620351   20.080500    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521344    2.659431   19.534488    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033790    4.568463   19.576700    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354562    0.391874   19.531991    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191604    2.311563   20.655516    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492709    7.022369   19.566457    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038198    8.907728   19.572614    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322637    4.843801   19.528168    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105287    6.768101   20.459973    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:29  -6.62   +inf  -269.717051    2             
iter:   2  13:43:35  -7.43  -4.69  -269.717008    2             
iter:   3  13:44:41  -8.02  -4.83  -269.717006    2             

Converged after 3 iterations.

Dipole moment: (45.229691, -5.010241, 0.165734) |e|*Ang

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

Kinetic:       -613.716952
Potential:     +459.746372
External:        +0.000000
XC:            -126.454255
Entropy (-ST):   -0.521906
Local:          +10.968781
--------------------------
Free energy:   -269.977959
Extrapolated:  -269.717006

Fermi level: -2.18866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46076    0.23456
  0   296     -2.42169    0.22784
  0   297     -2.27371    0.17517
  0   298     -1.92895    0.01733

  1   295     -2.51897    0.24113
  1   296     -2.48150    0.23731
  1   297     -2.37315    0.21588
  1   298     -2.28695    0.18192



Forces in eV/Ang:
  0 Cu    0.00354   -0.00993    0.02934
  1 Cu    0.00176   -0.00143    0.05169
  2 Cu    0.00585   -0.00002    0.04344
  3 Cu   -0.00299    0.00148    0.04136
  4 Cu    0.01387   -0.00817   -0.02238
  5 Cu   -0.00643    0.00822    0.00730
  6 Cu   -0.02347   -0.02102   -0.04188
  7 Cu    0.00356   -0.02039   -0.03708
  8 Cu    0.00197   -0.00141    0.00016
  9 Cu    0.00076   -0.00291   -0.00117
 10 Cu    0.00959   -0.00144   -0.00271
 11 Cu    0.00634   -0.00214    0.00311
 12 Cu    0.02629   -0.04218    0.04428
 13 Cu    0.01333   -0.01073    0.00386
 14 Cu    0.00744   -0.00445   -0.01160
 15 Cu    0.02459   -0.00843   -0.01771
 16 Cu   -0.00527    0.00287    0.05191
 17 Cu    0.00408   -0.00182    0.03890
 18 Cu    0.00277    0.01271    0.02648
 19 Cu   -0.01476    0.00056    0.04552
 20 Cu   -0.01148   -0.04133   -0.00412
 21 Cu    0.00733   -0.01862   -0.00921
 22 Cu   -0.01514    0.00432   -0.05996
 23 Cu    0.00269   -0.00232   -0.00209
 24 Cu    0.00049   -0.00514   -0.00423
 25 Cu    0.00183   -0.01127    0.01066
 26 Cu    0.00194   -0.00139   -0.00353
 27 Cu    0.00355   -0.00913   -0.00877
 28 Cu    0.00195   -0.01931   -0.01740
 29 Cu    0.00793   -0.01620   -0.00432
 30 Cu   -0.00753    0.00056    0.05115
 31 Cu    0.00171    0.00005    0.03947
 32 Cu    0.00292   -0.00676   -0.06618
 33 Cu    0.00771   -0.02161   -0.08624
 34 Cu    0.00018   -0.00492   -0.01290
 35 Cu    0.00354    0.00180   -0.01555
 36 Cu    0.01456   -0.00191   -0.01355
 37 Cu    0.02406   -0.02537   -0.05992
 38 Cu    0.00484    0.00380    0.04357
 39 Cu    0.01220    0.00091    0.05115
 40 Cu   -0.00719   -0.00802   -0.05163
 41 Cu    0.01311   -0.01552   -0.05531
 42 Cu    0.00545   -0.00633   -0.03380
 43 Cu    0.00145   -0.00174   -0.00030
 44 Cu    0.00581   -0.00549   -0.00686
 45 Cu    0.00648   -0.00890   -0.00929
 46 Cu    0.00562   -0.00359   -0.00500
 47 Cu    0.01048   -0.01624   -0.01821
 48 H     0.01139    0.07455    0.13326
 49 H    -0.22191    0.24510   -0.45075
 50 H     0.08902    0.05289    0.16520
 51 H    -0.01436    0.01416    0.00495
 52 H    -0.00213   -0.00486    0.01553
 53 H    -0.02236   -0.02797    0.03607
 54 H    -0.01423   -0.01135    0.01397
 55 H    -0.03300    0.00632   -0.00163
 56 H    -0.03560   -0.00104   -0.01015
 57 H     0.00712   -0.01571    0.00191
 58 H    -0.00063   -0.00585    0.01097
 59 H    -0.00441   -0.00682    0.00811
 60 H    -0.01621   -0.01500   -0.00472
 61 H     0.00264   -0.00080    0.01213
 62 H     0.01362   -0.00478    0.00399
 63 H    -0.01232    0.00642    0.00377
 64 H    -0.00428   -0.00649    0.00725
 65 H    -0.00134   -0.00020    0.00677
 66 O     0.09454    0.09772    0.29909
 67 O    -0.00445    0.01601   -0.00730
 68 O     0.02770   -0.02801   -0.00067
 69 O    -0.08085   -0.03566    0.03708
 70 O     0.00333   -0.00630   -0.00087
 71 O    -0.00365   -0.01965   -0.00779
 72 O    -0.00442   -0.00105    0.00085
 73 O    -0.00151   -0.00076    0.00049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153872    1.469945   14.199918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445197    3.683079   14.185095    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742681    1.467764   14.199505    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026171    3.682702   14.205951    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315915    4.379959   16.363436    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022934    2.178644   16.334860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730086    4.415462   16.271119    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460009    2.181045   16.289970    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734248    5.918632   14.192550    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019832    8.135751   14.194308    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301437    5.895503   14.210872    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582057    8.143602   14.185601    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588676    6.635739   16.276699    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297249    8.843745   16.303233    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021423    6.626791   16.310016    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303405    1.458171   14.199439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585016    3.687083   14.184505    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170317    4.414738   16.262567    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587422    2.184941   16.320216    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161947    5.914775   14.187136    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448043    8.137742   14.180744    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728506    8.858766   16.272799    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636833   16.296335    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160534    8.856017   16.259819    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320440    1.797101   19.593648    ( 0.0000,  0.0000,  0.0000)
  49 H      7.150982    2.729757   17.744878    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592699    2.486414   19.956647    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018292    4.617525   19.656943    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190219    4.502426   18.583764    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744642    3.990770   19.637869    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382742    4.916783   18.523477    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744585    1.503346   20.277822    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667742    3.087233   20.305793    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361731    6.177513   19.670256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357449    7.075188   18.565310    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100742    6.828461   20.114548    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025426    9.010210   19.663615    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189653    8.948232   18.576579    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800389    8.466677   19.696220    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379030    9.329464   18.523660    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664147    5.897626   20.071409    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602578    7.620348   20.080504    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521356    2.659404   19.534484    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033814    4.568425   19.576686    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354563    0.391857   19.531995    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191626    2.311468   20.655493    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492695    7.022376   19.566449    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038209    8.907722   19.572609    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322640    4.843808   19.528163    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105281    6.768100   20.459962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:48:30  -5.63   +inf  -269.717198    2             
iter:   2  13:49:36  -6.65  -4.35  -269.717109    2             
iter:   3  13:50:42  -7.11  -4.50  -269.717031    2             
iter:   4  13:51:48  -6.33  -4.83  -269.716999    2             
iter:   5  13:52:54  -7.77  -5.27  -269.716999    2             

Converged after 5 iterations.

Dipole moment: (45.229961, -5.009933, 0.165834) |e|*Ang

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

Kinetic:       -613.572685
Potential:     +459.617348
External:        +0.000000
XC:            -126.469547
Entropy (-ST):   -0.521927
Local:          +10.968849
--------------------------
Free energy:   -269.977962
Extrapolated:  -269.716999

Fermi level: -2.18858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46067    0.23456
  0   296     -2.42161    0.22784
  0   297     -2.27364    0.17517
  0   298     -1.92885    0.01733

  1   295     -2.51890    0.24113
  1   296     -2.48141    0.23731
  1   297     -2.37308    0.21589
  1   298     -2.28685    0.18191



Forces in eV/Ang:
  0 Cu    0.00360   -0.00978    0.02903
  1 Cu    0.00206   -0.00193    0.05126
  2 Cu    0.00553    0.00021    0.04341
  3 Cu   -0.00327    0.00104    0.04177
  4 Cu    0.01338   -0.00837   -0.02261
  5 Cu   -0.00697    0.00828    0.00691
  6 Cu   -0.02292   -0.02130   -0.04203
  7 Cu    0.00373   -0.02036   -0.03727
  8 Cu    0.00174   -0.00153   -0.00047
  9 Cu    0.00050   -0.00265   -0.00179
 10 Cu    0.00951   -0.00140   -0.00306
 11 Cu    0.00636   -0.00196    0.00283
 12 Cu    0.02533   -0.04237    0.04388
 13 Cu    0.01268   -0.01130    0.00449
 14 Cu    0.00734   -0.00470   -0.01115
 15 Cu    0.02490   -0.00815   -0.01691
 16 Cu   -0.00500    0.00270    0.05157
 17 Cu    0.00395   -0.00134    0.03875
 18 Cu    0.00285    0.01255    0.02668
 19 Cu   -0.01440    0.00104    0.04498
 20 Cu   -0.01111   -0.04111   -0.00427
 21 Cu    0.00735   -0.01854   -0.00922
 22 Cu   -0.01462    0.00428   -0.05987
 23 Cu    0.00244   -0.00252   -0.00252
 24 Cu    0.00076   -0.00507   -0.00453
 25 Cu    0.00208   -0.01130    0.01020
 26 Cu    0.00210   -0.00129   -0.00403
 27 Cu    0.00305   -0.00827   -0.00994
 28 Cu    0.00195   -0.01915   -0.01674
 29 Cu    0.00792   -0.01599   -0.00413
 30 Cu   -0.00728    0.00068    0.05053
 31 Cu    0.00168   -0.00043    0.03957
 32 Cu    0.00330   -0.00662   -0.06667
 33 Cu    0.00764   -0.02179   -0.08668
 34 Cu    0.00040   -0.00521   -0.01338
 35 Cu    0.00376    0.00197   -0.01653
 36 Cu    0.01558   -0.00239   -0.01438
 37 Cu    0.02428   -0.02629   -0.05921
 38 Cu    0.00448    0.00357    0.04410
 39 Cu    0.01198    0.00138    0.05135
 40 Cu   -0.00720   -0.00796   -0.05165
 41 Cu    0.01276   -0.01545   -0.05543
 42 Cu    0.00492   -0.00631   -0.03377
 43 Cu    0.00143   -0.00184   -0.00115
 44 Cu    0.00538   -0.00552   -0.00765
 45 Cu    0.00721   -0.00844   -0.00874
 46 Cu    0.00612   -0.00394   -0.00565
 47 Cu    0.00969   -0.01571   -0.01821
 48 H     0.01205    0.07332    0.13322
 49 H    -0.22195    0.24501   -0.45039
 50 H     0.09021    0.05280    0.16462
 51 H    -0.01320    0.01393    0.00483
 52 H    -0.00205   -0.00495    0.01455
 53 H    -0.02245   -0.02833    0.03617
 54 H    -0.01407   -0.01145    0.01380
 55 H    -0.03485    0.00295   -0.00315
 56 H    -0.03370   -0.00399   -0.00869
 57 H     0.00712   -0.01569    0.00202
 58 H    -0.00081   -0.00564    0.01035
 59 H    -0.00437   -0.00667    0.00812
 60 H    -0.01554   -0.01496   -0.00475
 61 H     0.00283   -0.00076    0.01122
 62 H     0.01359   -0.00475    0.00407
 63 H    -0.01246    0.00654    0.00511
 64 H    -0.00427   -0.00649    0.00723
 65 H    -0.00148    0.00016    0.00655
 66 O     0.09258    0.10010    0.29901
 67 O    -0.00523    0.01648   -0.00452
 68 O     0.02854   -0.02663   -0.00066
 69 O    -0.08102   -0.02769    0.03820
 70 O     0.00312   -0.00695   -0.00029
 71 O    -0.00425   -0.01987   -0.00663
 72 O    -0.00444   -0.00062    0.00195
 73 O    -0.00101   -0.00067    0.00058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153879    1.469941   14.199909    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445196    3.683077   14.185102    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742679    1.467761   14.199502    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026170    3.682703   14.205944    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315914    4.379952   16.363427    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022937    2.178647   16.334846    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730088    4.415459   16.271124    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460012    2.181040   16.289969    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734249    5.918630   14.192555    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019832    8.135749   14.194309    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301437    5.895508   14.210871    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582062    8.143605   14.185604    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588676    6.635738   16.276698    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297249    8.843749   16.303241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021426    6.626793   16.310022    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303403    1.458166   14.199423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585018    3.687088   14.184483    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170311    4.414733   16.262577    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587412    2.184947   16.320184    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161950    5.914770   14.187137    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448046    8.137735   14.180747    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728510    8.858768   16.272810    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636829   16.296346    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160537    8.856014   16.259823    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320443    1.797130   19.593741    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151065    2.729785   17.744864    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592685    2.486418   19.956691    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018304    4.617524   19.656957    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190231    4.502379   18.583791    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744654    3.990777   19.637869    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382734    4.916794   18.523477    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744642    1.503376   20.277770    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667800    3.087255   20.305700    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361726    6.177516   19.670256    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357435    7.075187   18.565308    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100729    6.828445   20.114526    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025406    9.010193   19.663607    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189670    8.948243   18.576607    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800382    8.466697   19.696220    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379043    9.329444   18.523641    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664139    5.897607   20.071410    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602569    7.620345   20.080508    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521369    2.659373   19.534479    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033842    4.568376   19.576672    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354566    0.391837   19.532000    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191654    2.311360   20.655463    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492677    7.022385   19.566438    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038221    8.907714   19.572603    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322645    4.843817   19.528158    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105275    6.768098   20.459948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:54:40  -7.29   +inf  -269.717028    2             
iter:   2  13:55:46  -7.78  -4.87  -269.717028    2             
iter:   3  13:56:52  -8.51  -4.90  -269.717015    2             

Converged after 3 iterations.

Dipole moment: (45.230358, -5.010523, 0.165926) |e|*Ang

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

Kinetic:       -613.688881
Potential:     +459.722021
External:        +0.000000
XC:            -126.458176
Entropy (-ST):   -0.521912
Local:          +10.968976
--------------------------
Free energy:   -269.977971
Extrapolated:  -269.717015

Fermi level: -2.18846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46055    0.23456
  0   296     -2.42148    0.22784
  0   297     -2.27350    0.17516
  0   298     -1.92876    0.01733

  1   295     -2.51876    0.24113
  1   296     -2.48128    0.23731
  1   297     -2.37296    0.21588
  1   298     -2.28673    0.18191



Forces in eV/Ang:
  0 Cu    0.00368   -0.01009    0.02942
  1 Cu    0.00206   -0.00179    0.05173
  2 Cu    0.00564   -0.00007    0.04373
  3 Cu   -0.00310    0.00117    0.04237
  4 Cu    0.01355   -0.00823   -0.02266
  5 Cu   -0.00672    0.00823    0.00691
  6 Cu   -0.02300   -0.02113   -0.04192
  7 Cu    0.00367   -0.02038   -0.03706
  8 Cu    0.00163   -0.00153   -0.00029
  9 Cu    0.00063   -0.00257   -0.00196
 10 Cu    0.00982   -0.00146   -0.00314
 11 Cu    0.00670   -0.00193    0.00280
 12 Cu    0.02627   -0.04210    0.04362
 13 Cu    0.01251   -0.01052    0.00316
 14 Cu    0.00707   -0.00464   -0.01176
 15 Cu    0.02444   -0.00810   -0.01711
 16 Cu   -0.00510    0.00294    0.05190
 17 Cu    0.00385   -0.00154    0.03892
 18 Cu    0.00299    0.01286    0.02722
 19 Cu   -0.01447    0.00089    0.04523
 20 Cu   -0.01148   -0.04128   -0.00426
 21 Cu    0.00729   -0.01848   -0.00929
 22 Cu   -0.01469    0.00411   -0.06009
 23 Cu    0.00270   -0.00243   -0.00280
 24 Cu    0.00067   -0.00505   -0.00498
 25 Cu    0.00200   -0.01161    0.01035
 26 Cu    0.00192   -0.00136   -0.00392
 27 Cu    0.00381   -0.00920   -0.00941
 28 Cu    0.00273   -0.01950   -0.01820
 29 Cu    0.00817   -0.01680   -0.00510
 30 Cu   -0.00747    0.00042    0.05074
 31 Cu    0.00151   -0.00022    0.04016
 32 Cu    0.00310   -0.00645   -0.06665
 33 Cu    0.00755   -0.02153   -0.08700
 34 Cu    0.00016   -0.00499   -0.01374
 35 Cu    0.00330    0.00211   -0.01624
 36 Cu    0.01495   -0.00196   -0.01350
 37 Cu    0.02486   -0.02527   -0.05960
 38 Cu    0.00443    0.00384    0.04469
 39 Cu    0.01215    0.00127    0.05182
 40 Cu   -0.00700   -0.00824   -0.05183
 41 Cu    0.01294   -0.01566   -0.05548
 42 Cu    0.00510   -0.00625   -0.03412
 43 Cu    0.00125   -0.00186   -0.00079
 44 Cu    0.00563   -0.00549   -0.00746
 45 Cu    0.00587   -0.00854   -0.01006
 46 Cu    0.00511   -0.00393   -0.00552
 47 Cu    0.01030   -0.01623   -0.01859
 48 H     0.01319    0.07150    0.13353
 49 H    -0.22177    0.24528   -0.45048
 50 H     0.09058    0.05242    0.16451
 51 H    -0.01328    0.01381    0.00460
 52 H    -0.00169   -0.00526    0.01233
 53 H    -0.02228   -0.02812    0.03600
 54 H    -0.01415   -0.01132    0.01340
 55 H    -0.03657   -0.00100   -0.00507
 56 H    -0.03162   -0.00718   -0.00777
 57 H     0.00666   -0.01498    0.00176
 58 H    -0.00072   -0.00574    0.01041
 59 H    -0.00420   -0.00657    0.00798
 60 H    -0.01456   -0.01517   -0.00490
 61 H     0.00301   -0.00076    0.01042
 62 H     0.01269   -0.00617    0.00427
 63 H    -0.01248    0.00636    0.00514
 64 H    -0.00386   -0.00576    0.00740
 65 H    -0.00147    0.00026    0.00643
 66 O     0.09290    0.10019    0.30143
 67 O    -0.00593    0.01508   -0.00419
 68 O     0.02862   -0.02699   -0.00144
 69 O    -0.07916   -0.02392    0.03603
 70 O     0.00348   -0.00706    0.00012
 71 O    -0.00500   -0.01995   -0.00629
 72 O    -0.00426   -0.00112    0.00152
 73 O    -0.00185   -0.00170    0.00070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153887    1.469937   14.199898    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445195    3.683074   14.185110    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742677    1.467758   14.199497    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026169    3.682704   14.205936    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315913    4.379944   16.363416    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022940    2.178652   16.334829    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730091    4.415455   16.271129    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460016    2.181035   16.289968    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734251    5.918629   14.192560    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019832    8.135748   14.194311    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301438    5.895515   14.210871    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582069    8.143609   14.185607    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588677    6.635735   16.276697    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297250    8.843754   16.303249    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021430    6.626796   16.310029    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303400    1.458161   14.199404    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585021    3.687093   14.184457    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170303    4.414727   16.262591    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587401    2.184956   16.320146    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161954    5.914764   14.187139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448049    8.137727   14.180749    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728515    8.858770   16.272823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444592    6.636824   16.296360    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160540    8.856011   16.259828    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320448    1.797163   19.593852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151165    2.729818   17.744848    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592670    2.486424   19.956744    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018320    4.617521   19.656973    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190246    4.502321   18.583820    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744668    3.990785   19.637870    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382723    4.916807   18.523475    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744707    1.503403   20.277704    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667875    3.087274   20.305592    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361721    6.177521   19.670255    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357419    7.075187   18.565305    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100715    6.828425   20.114498    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025384    9.010172   19.663598    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189691    8.948255   18.576638    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800372    8.466718   19.696221    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379059    9.329419   18.523620    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664130    5.897585   20.071410    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602557    7.620342   20.080513    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521383    2.659338   19.534476    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033876    4.568317   19.576657    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354571    0.391813   19.532004    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191690    2.311243   20.655426    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492656    7.022394   19.566427    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038233    8.907704   19.572597    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322651    4.843828   19.528151    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105266    6.768094   20.459932    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:32  -6.44   +inf  -269.717049    2             
iter:   2  14:00:38  -7.07  -4.53  -269.717009    2             
iter:   3  14:01:44  -7.72  -4.58  -269.717013    2             

Converged after 3 iterations.

Dipole moment: (45.230106, -5.009628, 0.165873) |e|*Ang

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

Kinetic:       -613.395041
Potential:     +459.458411
External:        +0.000000
XC:            -126.488549
Entropy (-ST):   -0.521946
Local:          +10.969139
--------------------------
Free energy:   -269.977986
Extrapolated:  -269.717013

Fermi level: -2.18855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46064    0.23456
  0   296     -2.42162    0.22785
  0   297     -2.27366    0.17520
  0   298     -1.92876    0.01732

  1   295     -2.51892    0.24114
  1   296     -2.48140    0.23731
  1   297     -2.37306    0.21589
  1   298     -2.28681    0.18191



Forces in eV/Ang:
  0 Cu    0.00333   -0.00933    0.02860
  1 Cu    0.00200   -0.00206    0.05077
  2 Cu    0.00548    0.00062    0.04298
  3 Cu   -0.00357    0.00090    0.04074
  4 Cu    0.01325   -0.00873   -0.02264
  5 Cu   -0.00724    0.00833    0.00672
  6 Cu   -0.02286   -0.02165   -0.04251
  7 Cu    0.00379   -0.02032   -0.03776
  8 Cu    0.00177   -0.00139   -0.00018
  9 Cu    0.00034   -0.00315   -0.00144
 10 Cu    0.00909   -0.00131   -0.00248
 11 Cu    0.00610   -0.00243    0.00345
 12 Cu    0.02508   -0.04274    0.04429
 13 Cu    0.01295   -0.01207    0.00527
 14 Cu    0.00760   -0.00483   -0.01120
 15 Cu    0.02497   -0.00848   -0.01723
 16 Cu   -0.00479    0.00229    0.05122
 17 Cu    0.00432   -0.00112    0.03859
 18 Cu    0.00247    0.01207    0.02581
 19 Cu   -0.01445    0.00118    0.04481
 20 Cu   -0.01060   -0.04072   -0.00446
 21 Cu    0.00754   -0.01871   -0.00935
 22 Cu   -0.01462    0.00446   -0.05998
 23 Cu    0.00215   -0.00252   -0.00194
 24 Cu    0.00078   -0.00484   -0.00378
 25 Cu    0.00221   -0.01103    0.01025
 26 Cu    0.00223   -0.00107   -0.00404
 27 Cu    0.00261   -0.00764   -0.01031
 28 Cu    0.00125   -0.01858   -0.01617
 29 Cu    0.00754   -0.01519   -0.00360
 30 Cu   -0.00696    0.00112    0.05054
 31 Cu    0.00206   -0.00066    0.03876
 32 Cu    0.00350   -0.00682   -0.06687
 33 Cu    0.00771   -0.02225   -0.08645
 34 Cu    0.00086   -0.00512   -0.01218
 35 Cu    0.00424    0.00127   -0.01560
 36 Cu    0.01556   -0.00314   -0.01534
 37 Cu    0.02380   -0.02686   -0.05870
 38 Cu    0.00464    0.00316    0.04305
 39 Cu    0.01165    0.00151    0.05052
 40 Cu   -0.00753   -0.00737   -0.05175
 41 Cu    0.01258   -0.01498   -0.05558
 42 Cu    0.00476   -0.00649   -0.03364
 43 Cu    0.00155   -0.00168   -0.00114
 44 Cu    0.00511   -0.00508   -0.00735
 45 Cu    0.00804   -0.00843   -0.00809
 46 Cu    0.00694   -0.00349   -0.00590
 47 Cu    0.00952   -0.01503   -0.01824
 48 H     0.01382    0.07038    0.13352
 49 H    -0.22175    0.24478   -0.45053
 50 H     0.09237    0.05248    0.16358
 51 H    -0.01142    0.01346    0.00462
 52 H    -0.00146   -0.00544    0.01181
 53 H    -0.02264   -0.02885    0.03622
 54 H    -0.01403   -0.01142    0.01329
 55 H    -0.03862   -0.00478   -0.00693
 56 H    -0.02936   -0.01037   -0.00624
 57 H     0.00673   -0.01516    0.00197
 58 H    -0.00106   -0.00551    0.00943
 59 H    -0.00424   -0.00651    0.00799
 60 H    -0.01383   -0.01515   -0.00500
 61 H     0.00327   -0.00071    0.00904
 62 H     0.01293   -0.00575    0.00436
 63 H    -0.01258    0.00653    0.00745
 64 H    -0.00391   -0.00598    0.00737
 65 H    -0.00174    0.00067    0.00611
 66 O     0.09041    0.10423    0.29973
 67 O    -0.00635    0.01549   -0.00044
 68 O     0.03045   -0.02551   -0.00162
 69 O    -0.07944   -0.01398    0.03727
 70 O     0.00326   -0.00864    0.00052
 71 O    -0.00583   -0.02042   -0.00553
 72 O    -0.00472   -0.00043    0.00315
 73 O    -0.00110   -0.00199    0.00080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153896    1.469932   14.199885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445194    3.683071   14.185120    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742674    1.467754   14.199493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026167    3.682705   14.205926    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315911    4.379933   16.363404    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022945    2.178657   16.334811    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730094    4.415451   16.271136    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460019    2.181027   16.289967    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734253    5.918627   14.192567    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019833    8.135746   14.194314    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301438    5.895523   14.210870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582076    8.143613   14.185611    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588677    6.635733   16.276696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297250    8.843761   16.303260    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021434    6.626800   16.310039    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303398    1.458154   14.199384    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585024    3.687099   14.184426    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170295    4.414718   16.262605    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587387    2.184965   16.320102    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161958    5.914757   14.187141    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448053    8.137717   14.180753    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728521    8.858774   16.272839    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636819   16.296376    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160544    8.856008   16.259833    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320456    1.797196   19.593983    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151282    2.729856   17.744828    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592655    2.486430   19.956804    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018341    4.617518   19.656992    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190264    4.502253   18.583850    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744685    3.990794   19.637871    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382711    4.916822   18.523473    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744777    1.503424   20.277622    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667969    3.087287   20.305468    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361713    6.177527   19.670254    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357399    7.075186   18.565299    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100698    6.828403   20.114465    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025361    9.010147   19.663586    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189715    8.948269   18.576672    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800360    8.466742   19.696223    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379077    9.329390   18.523598    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664119    5.897561   20.071411    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602543    7.620340   20.080519    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521396    2.659304   19.534472    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033913    4.568246   19.576647    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354579    0.391787   19.532007    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191734    2.311128   20.655381    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492631    7.022402   19.566414    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038246    8.907692   19.572592    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322658    4.843841   19.528146    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105255    6.768088   20.459913    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:38  -5.50   +inf  -269.717596    3             
iter:   2  14:07:44  -6.18  -4.11  -269.717322    2             
iter:   3  14:08:50  -6.83  -4.16  -269.717131    2             
iter:   4  14:09:56  -6.62  -4.68  -269.717048    2             
iter:   5  14:11:02  -6.73  -4.90  -269.717031    2             
iter:   6  14:12:08  -7.92  -5.36  -269.717024    2             

Converged after 6 iterations.

Dipole moment: (45.230497, -5.010491, 0.166347) |e|*Ang

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

Kinetic:       -613.520404
Potential:     +459.571558
External:        +0.000000
XC:            -126.476062
Entropy (-ST):   -0.521932
Local:          +10.968850
--------------------------
Free energy:   -269.977990
Extrapolated:  -269.717024

Fermi level: -2.18824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46035    0.23457
  0   296     -2.42130    0.22784
  0   297     -2.27333    0.17519
  0   298     -1.92848    0.01732

  1   295     -2.51856    0.24113
  1   296     -2.48107    0.23731
  1   297     -2.37272    0.21588
  1   298     -2.28649    0.18190



Forces in eV/Ang:
  0 Cu    0.00350   -0.00984    0.02905
  1 Cu    0.00200   -0.00182    0.05134
  2 Cu    0.00560    0.00012    0.04332
  3 Cu   -0.00330    0.00113    0.04141
  4 Cu    0.01350   -0.00836   -0.02279
  5 Cu   -0.00687    0.00812    0.00667
  6 Cu   -0.02306   -0.02127   -0.04255
  7 Cu    0.00369   -0.02050   -0.03768
  8 Cu    0.00172   -0.00138   -0.00023
  9 Cu    0.00039   -0.00283   -0.00179
 10 Cu    0.00940   -0.00139   -0.00311
 11 Cu    0.00646   -0.00212    0.00289
 12 Cu    0.02605   -0.04237    0.04336
 13 Cu    0.01293   -0.01103    0.00342
 14 Cu    0.00719   -0.00458   -0.01249
 15 Cu    0.02454   -0.00822   -0.01826
 16 Cu   -0.00498    0.00275    0.05163
 17 Cu    0.00412   -0.00143    0.03877
 18 Cu    0.00269    0.01260    0.02639
 19 Cu   -0.01451    0.00094    0.04517
 20 Cu   -0.01109   -0.04108   -0.00458
 21 Cu    0.00743   -0.01851   -0.00957
 22 Cu   -0.01480    0.00446   -0.06037
 23 Cu    0.00240   -0.00237   -0.00265
 24 Cu    0.00062   -0.00509   -0.00480
 25 Cu    0.00215   -0.01141    0.01006
 26 Cu    0.00213   -0.00136   -0.00427
 27 Cu    0.00350   -0.00877   -0.01052
 28 Cu    0.00208   -0.01916   -0.01815
 29 Cu    0.00784   -0.01627   -0.00518
 30 Cu   -0.00724    0.00065    0.05078
 31 Cu    0.00179   -0.00033    0.03934
 32 Cu    0.00324   -0.00681   -0.06701
 33 Cu    0.00768   -0.02181   -0.08688
 34 Cu    0.00056   -0.00491   -0.01315
 35 Cu    0.00379    0.00175   -0.01577
 36 Cu    0.01504   -0.00234   -0.01517
 37 Cu    0.02442   -0.02576   -0.05996
 38 Cu    0.00461    0.00365    0.04367
 39 Cu    0.01193    0.00128    0.05108
 40 Cu   -0.00731   -0.00786   -0.05200
 41 Cu    0.01286   -0.01537   -0.05580
 42 Cu    0.00506   -0.00629   -0.03403
 43 Cu    0.00138   -0.00170   -0.00093
 44 Cu    0.00540   -0.00539   -0.00755
 45 Cu    0.00662   -0.00866   -0.01033
 46 Cu    0.00577   -0.00385   -0.00642
 47 Cu    0.01011   -0.01578   -0.01937
 48 H     0.01499    0.06812    0.13304
 49 H    -0.22178    0.24499   -0.45069
 50 H     0.09286    0.05234    0.16311
 51 H    -0.01163    0.01334    0.00438
 52 H    -0.00129   -0.00528    0.00925
 53 H    -0.02254   -0.02860    0.03607
 54 H    -0.01398   -0.01133    0.01293
 55 H    -0.04094   -0.00854   -0.00834
 56 H    -0.02775   -0.01334   -0.00422
 57 H     0.00624   -0.01439    0.00172
 58 H    -0.00083   -0.00565    0.00951
 59 H    -0.00395   -0.00636    0.00800
 60 H    -0.01258   -0.01526   -0.00505
 61 H     0.00327   -0.00086    0.00779
 62 H     0.01196   -0.00759    0.00451
 63 H    -0.01272    0.00658    0.00746
 64 H    -0.00348   -0.00515    0.00756
 65 H    -0.00171    0.00065    0.00594
 66 O     0.08706    0.10570    0.30159
 67 O    -0.00864    0.01622    0.00184
 68 O     0.03077   -0.02395   -0.00375
 69 O    -0.08096   -0.00270    0.03917
 70 O     0.00431   -0.00867    0.00159
 71 O    -0.00886   -0.01990   -0.00235
 72 O    -0.00416   -0.00099    0.00304
 73 O    -0.00205   -0.00324    0.00105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153908    1.469926   14.199870    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445193    3.683066   14.185133    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742670    1.467749   14.199487    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026165    3.682707   14.205915    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315909    4.379920   16.363387    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022950    2.178663   16.334787    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730098    4.415445   16.271143    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460024    2.181018   16.289964    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734255    5.918625   14.192575    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019834    8.135743   14.194318    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301439    5.895532   14.210869    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582086    8.143619   14.185616    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588677    6.635730   16.276694    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297249    8.843769   16.303273    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021439    6.626805   16.310050    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303396    1.458146   14.199357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585028    3.687106   14.184388    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170284    4.414707   16.262622    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587370    2.184977   16.320047    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161964    5.914749   14.187144    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448058    8.137705   14.180758    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728529    8.858778   16.272858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636812   16.296395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160549    8.856003   16.259840    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320471    1.797231   19.594148    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151431    2.729904   17.744805    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592641    2.486436   19.956878    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018370    4.617512   19.657015    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190289    4.502166   18.583881    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744706    3.990805   19.637871    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382695    4.916842   18.523468    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744858    1.503433   20.277510    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668097    3.087289   20.305318    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361703    6.177537   19.670253    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357374    7.075185   18.565291    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100677    6.828375   20.114424    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025336    9.010115   19.663570    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189747    8.948288   18.576710    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800343    8.466769   19.696225    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379100    9.329353   18.523574    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664107    5.897531   20.071413    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602525    7.620337   20.080525    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521404    2.659267   19.534470    ( 0.0000,  0.0000,  0.0000)
  67 O      4.033956    4.568155   19.576642    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354593    0.391758   19.532007    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191791    2.311017   20.655327    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492601    7.022410   19.566401    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038255    8.907676   19.572591    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322667    4.843857   19.528140    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105241    6.768076   20.459889    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:13:53  -5.90   +inf  -269.717393    2             
iter:   2  14:14:59  -6.17  -4.09  -269.717175    2             
iter:   3  14:16:05  -6.93  -4.19  -269.717079    2             
iter:   4  14:17:11  -6.63  -4.93  -269.717040    2             
iter:   5  14:18:17  -8.06  -5.41  -269.717039    2             

Converged after 5 iterations.

Dipole moment: (45.231063, -5.010510, 0.166194) |e|*Ang

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

Kinetic:       -613.612395
Potential:     +459.654792
External:        +0.000000
XC:            -126.467356
Entropy (-ST):   -0.521916
Local:          +10.968878
--------------------------
Free energy:   -269.977997
Extrapolated:  -269.717039

Fermi level: -2.18837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46047    0.23456
  0   296     -2.42142    0.22784
  0   297     -2.27345    0.17518
  0   298     -1.92864    0.01733

  1   295     -2.51870    0.24114
  1   296     -2.48119    0.23731
  1   297     -2.37285    0.21588
  1   298     -2.28664    0.18191



Forces in eV/Ang:
  0 Cu    0.00357   -0.00985    0.02892
  1 Cu    0.00202   -0.00187    0.05115
  2 Cu    0.00558    0.00013    0.04326
  3 Cu   -0.00322    0.00110    0.04160
  4 Cu    0.01339   -0.00835   -0.02266
  5 Cu   -0.00689    0.00817    0.00678
  6 Cu   -0.02300   -0.02125   -0.04232
  7 Cu    0.00366   -0.02042   -0.03741
  8 Cu    0.00153   -0.00143   -0.00041
  9 Cu    0.00051   -0.00257   -0.00215
 10 Cu    0.00960   -0.00140   -0.00317
 11 Cu    0.00654   -0.00199    0.00286
 12 Cu    0.02581   -0.04195    0.04376
 13 Cu    0.01235   -0.01124    0.00384
 14 Cu    0.00716   -0.00451   -0.01176
 15 Cu    0.02463   -0.00805   -0.01722
 16 Cu   -0.00502    0.00275    0.05145
 17 Cu    0.00399   -0.00140    0.03861
 18 Cu    0.00283    0.01261    0.02653
 19 Cu   -0.01445    0.00097    0.04491
 20 Cu   -0.01115   -0.04112   -0.00429
 21 Cu    0.00736   -0.01850   -0.00931
 22 Cu   -0.01465    0.00436   -0.06011
 23 Cu    0.00247   -0.00247   -0.00276
 24 Cu    0.00074   -0.00507   -0.00475
 25 Cu    0.00212   -0.01151    0.01010
 26 Cu    0.00193   -0.00144   -0.00420
 27 Cu    0.00332   -0.00854   -0.00985
 28 Cu    0.00217   -0.01945   -0.01764
 29 Cu    0.00792   -0.01630   -0.00463
 30 Cu   -0.00730    0.00063    0.05043
 31 Cu    0.00168   -0.00036    0.03942
 32 Cu    0.00329   -0.00666   -0.06686
 33 Cu    0.00771   -0.02172   -0.08692
 34 Cu    0.00046   -0.00498   -0.01326
 35 Cu    0.00364    0.00188   -0.01598
 36 Cu    0.01533   -0.00225   -0.01447
 37 Cu    0.02476   -0.02604   -0.05908
 38 Cu    0.00452    0.00364    0.04394
 39 Cu    0.01200    0.00133    0.05120
 40 Cu   -0.00718   -0.00801   -0.05170
 41 Cu    0.01280   -0.01551   -0.05549
 42 Cu    0.00499   -0.00631   -0.03384
 43 Cu    0.00132   -0.00174   -0.00109
 44 Cu    0.00543   -0.00540   -0.00768
 45 Cu    0.00674   -0.00870   -0.00962
 46 Cu    0.00584   -0.00392   -0.00587
 47 Cu    0.00987   -0.01584   -0.01860
 48 H     0.01592    0.06672    0.13338
 49 H    -0.22162    0.24510   -0.45035
 50 H     0.09366    0.05205    0.16280
 51 H    -0.01092    0.01302    0.00423
 52 H    -0.00106   -0.00565    0.00796
 53 H    -0.02247   -0.02864    0.03609
 54 H    -0.01396   -0.01127    0.01288
 55 H    -0.04208   -0.01147   -0.00993
 56 H    -0.02595   -0.01582   -0.00355
 57 H     0.00602   -0.01407    0.00165
 58 H    -0.00093   -0.00560    0.00928
 59 H    -0.00385   -0.00625    0.00789
 60 H    -0.01178   -0.01540   -0.00515
 61 H     0.00354   -0.00086    0.00687
 62 H     0.01155   -0.00822    0.00466
 63 H    -0.01279    0.00648    0.00840
 64 H    -0.00327   -0.00485    0.00760
 65 H    -0.00180    0.00084    0.00571
 66 O     0.08716    0.10709    0.30316
 67 O    -0.00927    0.01502    0.00286
 68 O     0.03139   -0.02384   -0.00410
 69 O    -0.07834    0.00189    0.03676
 70 O     0.00411   -0.00926    0.00152
 71 O    -0.00881   -0.02032   -0.00246
 72 O    -0.00426   -0.00089    0.00306
 73 O    -0.00219   -0.00381    0.00104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153923    1.469918   14.199850    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445191    3.683060   14.185148    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742665    1.467743   14.199480    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026162    3.682709   14.205899    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315907    4.379905   16.363366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022956    2.178670   16.334755    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730103    4.415438   16.271151    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460030    2.181007   16.289961    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734258    5.918622   14.192586    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019835    8.135740   14.194322    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301441    5.895544   14.210867    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582097    8.143625   14.185622    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588677    6.635727   16.276691    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297250    8.843779   16.303288    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021446    6.626811   16.310063    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303393    1.458136   14.199324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585033    3.687116   14.184340    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170270    4.414694   16.262644    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587349    2.184992   16.319978    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161971    5.914738   14.187147    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448064    8.137690   14.180763    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728539    8.858782   16.272881    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636803   16.296419    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160554    8.855998   16.259847    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320496    1.797267   19.594354    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151618    2.729965   17.744776    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592627    2.486444   19.956968    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018411    4.617503   19.657044    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190321    4.502054   18.583912    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744732    3.990819   19.637872    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382676    4.916867   18.523462    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744949    1.503425   20.277360    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668268    3.087276   20.305138    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361688    6.177551   19.670251    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357342    7.075184   18.565280    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100651    6.828341   20.114371    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025310    9.010075   19.663551    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189789    8.948311   18.576752    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800319    8.466798   19.696229    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379129    9.329307   18.523549    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664092    5.897495   20.071415    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602502    7.620334   20.080531    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521408    2.659232   19.534473    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034006    4.568039   19.576647    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354614    0.391725   19.532002    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191865    2.310920   20.655257    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492565    7.022417   19.566386    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038261    8.907656   19.572595    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322678    4.843878   19.528135    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105221    6.768057   20.459860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:20:59  -6.94   +inf  -269.717109    2             
iter:   2  14:22:05  -6.83  -4.42  -269.717053    2             
iter:   3  14:23:11  -7.72  -4.49  -269.717046    2             

Converged after 3 iterations.

Dipole moment: (45.231560, -5.010296, 0.166084) |e|*Ang

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

Kinetic:       -613.541175
Potential:     +459.590993
External:        +0.000000
XC:            -126.474753
Entropy (-ST):   -0.521925
Local:          +10.968851
--------------------------
Free energy:   -269.978009
Extrapolated:  -269.717046

Fermi level: -2.18823

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46032    0.23456
  0   296     -2.42128    0.22784
  0   297     -2.27332    0.17519
  0   298     -1.92849    0.01733

  1   295     -2.51856    0.24114
  1   296     -2.48105    0.23731
  1   297     -2.37276    0.21589
  1   298     -2.28648    0.18190



Forces in eV/Ang:
  0 Cu    0.00376   -0.00999    0.02963
  1 Cu    0.00212   -0.00186    0.05195
  2 Cu    0.00558    0.00009    0.04397
  3 Cu   -0.00311    0.00109    0.04271
  4 Cu    0.01352   -0.00833   -0.02262
  5 Cu   -0.00668    0.00822    0.00676
  6 Cu   -0.02309   -0.02124   -0.04227
  7 Cu    0.00363   -0.02033   -0.03719
  8 Cu    0.00141   -0.00151    0.00018
  9 Cu    0.00086   -0.00265   -0.00206
 10 Cu    0.00997   -0.00149   -0.00270
 11 Cu    0.00669   -0.00210    0.00322
 12 Cu    0.02580   -0.04196    0.04398
 13 Cu    0.01181   -0.01125    0.00370
 14 Cu    0.00721   -0.00481   -0.01155
 15 Cu    0.02456   -0.00818   -0.01637
 16 Cu   -0.00513    0.00284    0.05213
 17 Cu    0.00373   -0.00149    0.03917
 18 Cu    0.00310    0.01275    0.02753
 19 Cu   -0.01441    0.00096    0.04537
 20 Cu   -0.01147   -0.04113   -0.00422
 21 Cu    0.00732   -0.01852   -0.00931
 22 Cu   -0.01472    0.00415   -0.06026
 23 Cu    0.00281   -0.00251   -0.00269
 24 Cu    0.00074   -0.00483   -0.00452
 25 Cu    0.00184   -0.01170    0.01036
 26 Cu    0.00159   -0.00133   -0.00376
 27 Cu    0.00335   -0.00856   -0.00951
 28 Cu    0.00242   -0.01930   -0.01792
 29 Cu    0.00797   -0.01649   -0.00481
 30 Cu   -0.00750    0.00054    0.05091
 31 Cu    0.00147   -0.00030    0.04041
 32 Cu    0.00310   -0.00638   -0.06686
 33 Cu    0.00767   -0.02163   -0.08710
 34 Cu    0.00015   -0.00491   -0.01283
 35 Cu    0.00314    0.00176   -0.01546
 36 Cu    0.01533   -0.00254   -0.01373
 37 Cu    0.02516   -0.02610   -0.05814
 38 Cu    0.00435    0.00370    0.04502
 39 Cu    0.01219    0.00136    0.05206
 40 Cu   -0.00700   -0.00817   -0.05179
 41 Cu    0.01297   -0.01563   -0.05540
 42 Cu    0.00512   -0.00639   -0.03392
 43 Cu    0.00123   -0.00170   -0.00087
 44 Cu    0.00570   -0.00509   -0.00720
 45 Cu    0.00630   -0.00839   -0.00977
 46 Cu    0.00573   -0.00369   -0.00565
 47 Cu    0.01001   -0.01556   -0.01816
 48 H     0.01674    0.06567    0.13374
 49 H    -0.22136    0.24523   -0.45024
 50 H     0.09436    0.05196    0.16249
 51 H    -0.01050    0.01262    0.00418
 52 H    -0.00083   -0.00619    0.00671
 53 H    -0.02247   -0.02873    0.03607
 54 H    -0.01396   -0.01121    0.01271
 55 H    -0.04276   -0.01338   -0.01130
 56 H    -0.02455   -0.01725   -0.00336
 57 H     0.00574   -0.01373    0.00157
 58 H    -0.00099   -0.00562    0.00915
 59 H    -0.00381   -0.00624    0.00778
 60 H    -0.01112   -0.01558   -0.00529
 61 H     0.00373   -0.00083    0.00591
 62 H     0.01107   -0.00898    0.00473
 63 H    -0.01278    0.00641    0.00885
 64 H    -0.00301   -0.00451    0.00773
 65 H    -0.00188    0.00082    0.00554
 66 O     0.08698    0.10898    0.30490
 67 O    -0.01061    0.01344    0.00448
 68 O     0.03214   -0.02347   -0.00508
 69 O    -0.07586    0.00853    0.03417
 70 O     0.00423   -0.00999    0.00216
 71 O    -0.00944   -0.02042   -0.00179
 72 O    -0.00432   -0.00110    0.00312
 73 O    -0.00266   -0.00487    0.00109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153941    1.469908   14.199826    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445189    3.683053   14.185166    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742660    1.467735   14.199471    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026160    3.682711   14.205881    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315904    4.379886   16.363341    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022962    2.178679   16.334716    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730109    4.415430   16.271161    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460037    2.180993   16.289959    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734262    5.918618   14.192598    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019836    8.135737   14.194328    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301442    5.895559   14.210865    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582111    8.143634   14.185630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588678    6.635723   16.276688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297251    8.843792   16.303305    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021454    6.626817   16.310079    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303389    1.458124   14.199283    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585039    3.687127   14.184282    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170253    4.414677   16.262672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587325    2.185010   16.319896    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161979    5.914724   14.187151    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448072    8.137672   14.180771    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728550    8.858788   16.272910    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636792   16.296450    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160562    8.855992   16.259858    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320533    1.797301   19.594610    ( 0.0000,  0.0000,  0.0000)
  49 H      7.151850    2.730040   17.744742    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592616    2.486453   19.957077    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018465    4.617489   19.657079    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190362    4.501914   18.583938    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744765    3.990835   19.637872    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382652    4.916898   18.523453    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745052    1.503392   20.277162    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668494    3.087241   20.304921    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361667    6.177571   19.670247    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357302    7.075183   18.565263    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100620    6.828298   20.114305    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025283    9.010024   19.663525    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189841    8.948340   18.576796    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800286    8.466827   19.696235    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379164    9.329249   18.523524    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664076    5.897454   20.071419    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602472    7.620332   20.080538    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521405    2.659201   19.534483    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034059    4.567889   19.576666    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354646    0.391688   19.531990    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191968    2.310852   20.655162    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492521    7.022422   19.566370    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038262    8.907629   19.572606    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322693    4.843902   19.528129    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105195    6.768028   20.459825    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:25:58  -6.34   +inf  -269.717132    2             
iter:   2  14:27:04  -7.54  -4.74  -269.717108    2             
iter:   3  14:28:10  -7.78  -4.92  -269.717086    2             

Converged after 3 iterations.

Dipole moment: (45.232610, -5.010251, 0.166552) |e|*Ang

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

Kinetic:       -613.730408
Potential:     +459.761974
External:        +0.000000
XC:            -126.456233
Entropy (-ST):   -0.521894
Local:          +10.968528
--------------------------
Free energy:   -269.978033
Extrapolated:  -269.717086

Fermi level: -2.18846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46056    0.23456
  0   296     -2.42152    0.22785
  0   297     -2.27354    0.17519
  0   298     -1.92872    0.01733

  1   295     -2.51880    0.24114
  1   296     -2.48126    0.23730
  1   297     -2.37284    0.21585
  1   298     -2.28673    0.18191



Forces in eV/Ang:
  0 Cu    0.00314   -0.00963    0.02784
  1 Cu    0.00181   -0.00183    0.04980
  2 Cu    0.00562    0.00018    0.04218
  3 Cu   -0.00348    0.00112    0.03967
  4 Cu    0.01315   -0.00843   -0.02251
  5 Cu   -0.00724    0.00789    0.00681
  6 Cu   -0.02294   -0.02132   -0.04265
  7 Cu    0.00364   -0.02072   -0.03787
  8 Cu    0.00143   -0.00125   -0.00051
  9 Cu   -0.00009   -0.00257   -0.00207
 10 Cu    0.00898   -0.00129   -0.00338
 11 Cu    0.00650   -0.00199    0.00300
 12 Cu    0.02630   -0.04142    0.04376
 13 Cu    0.01261   -0.01144    0.00382
 14 Cu    0.00694   -0.00387   -0.01228
 15 Cu    0.02429   -0.00776   -0.01847
 16 Cu   -0.00480    0.00263    0.05034
 17 Cu    0.00455   -0.00129    0.03778
 18 Cu    0.00225    0.01238    0.02480
 19 Cu   -0.01458    0.00096    0.04424
 20 Cu   -0.01051   -0.04091   -0.00424
 21 Cu    0.00751   -0.01838   -0.00920
 22 Cu   -0.01457    0.00489   -0.05997
 23 Cu    0.00191   -0.00232   -0.00268
 24 Cu    0.00071   -0.00535   -0.00489
 25 Cu    0.00259   -0.01148    0.00986
 26 Cu    0.00235   -0.00175   -0.00471
 27 Cu    0.00350   -0.00860   -0.01016
 28 Cu    0.00189   -0.01984   -0.01778
 29 Cu    0.00759   -0.01621   -0.00441
 30 Cu   -0.00692    0.00078    0.04982
 31 Cu    0.00215   -0.00045    0.03776
 32 Cu    0.00365   -0.00724   -0.06688
 33 Cu    0.00790   -0.02196   -0.08638
 34 Cu    0.00121   -0.00469   -0.01278
 35 Cu    0.00427    0.00173   -0.01505
 36 Cu    0.01511   -0.00200   -0.01560
 37 Cu    0.02477   -0.02588   -0.05918
 38 Cu    0.00487    0.00355    0.04200
 39 Cu    0.01158    0.00126    0.04976
 40 Cu   -0.00751   -0.00765   -0.05153
 41 Cu    0.01255   -0.01530   -0.05546
 42 Cu    0.00478   -0.00625   -0.03337
 43 Cu    0.00130   -0.00150   -0.00096
 44 Cu    0.00486   -0.00545   -0.00790
 45 Cu    0.00697   -0.00948   -0.00999
 46 Cu    0.00596   -0.00405   -0.00646
 47 Cu    0.00978   -0.01616   -0.01949
 48 H     0.01719    0.06502    0.13371
 49 H    -0.22119    0.24509   -0.45039
 50 H     0.09492    0.05193    0.16212
 51 H    -0.00997    0.01225    0.00417
 52 H    -0.00082   -0.00629    0.00662
 53 H    -0.02249   -0.02871    0.03617
 54 H    -0.01390   -0.01108    0.01289
 55 H    -0.04259   -0.01332   -0.01138
 56 H    -0.02437   -0.01720   -0.00316
 57 H     0.00570   -0.01373    0.00157
 58 H    -0.00107   -0.00566    0.00894
 59 H    -0.00377   -0.00622    0.00776
 60 H    -0.01064   -0.01568   -0.00523
 61 H     0.00389   -0.00098    0.00503
 62 H     0.01099   -0.00929    0.00479
 63 H    -0.01289    0.00644    0.00983
 64 H    -0.00297   -0.00454    0.00767
 65 H    -0.00199    0.00071    0.00533
 66 O     0.08607    0.11075    0.30639
 67 O    -0.01175    0.01359    0.00619
 68 O     0.03274   -0.02238   -0.00537
 69 O    -0.07506    0.01307    0.03411
 70 O     0.00427   -0.01053    0.00253
 71 O    -0.01010   -0.02047   -0.00006
 72 O    -0.00445   -0.00098    0.00372
 73 O    -0.00276   -0.00536    0.00116

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153962    1.469897   14.199796    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445185    3.683045   14.185188    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742652    1.467726   14.199459    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026157    3.682714   14.205859    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315903    4.379864   16.363309    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022969    2.178689   16.334667    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730116    4.415421   16.271172    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460044    2.180977   16.289953    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734266    5.918613   14.192613    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019837    8.135732   14.194334    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301444    5.895576   14.210862    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582129    8.143643   14.185638    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588680    6.635718   16.276684    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297251    8.843805   16.303326    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021463    6.626825   16.310100    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303386    1.458111   14.199233    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585047    3.687140   14.184212    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170233    4.414657   16.262704    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587296    2.185033   16.319796    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161989    5.914708   14.187156    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448081    8.137650   14.180779    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728564    8.858794   16.272943    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636778   16.296486    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160571    8.855984   16.259869    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320587    1.797330   19.594924    ( 0.0000,  0.0000,  0.0000)
  49 H      7.152138    2.730133   17.744703    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592610    2.486464   19.957206    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018538    4.617468   19.657122    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190415    4.501737   18.583960    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744805    3.990854   19.637871    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382624    4.916938   18.523440    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745168    1.503330   20.276909    ( 0.0000,  0.0000,  0.0000)
  56 H      4.668785    3.087180   20.304663    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361639    6.177599   19.670242    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357252    7.075181   18.565241    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100582    6.828246   20.114223    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025258    9.009959   19.663494    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189908    8.948375   18.576842    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800243    8.466858   19.696244    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379207    9.329178   18.523500    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664058    5.897405   20.071424    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602435    7.620329   20.080544    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521393    2.659179   19.534507    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034116    4.567699   19.576706    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354692    0.391649   19.531968    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192105    2.310830   20.655038    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492467    7.022421   19.566355    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038255    8.907595   19.572631    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322710    4.843932   19.528126    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105159    6.767984   20.459782    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:31:59  -5.38   +inf  -269.717796    2             
iter:   2  14:33:05  -5.86  -3.94  -269.717368    2             
iter:   3  14:34:11  -6.57  -4.04  -269.717148    2             
iter:   4  14:35:17  -6.10  -4.67  -269.717085    2             
iter:   5  14:36:23  -7.63  -5.18  -269.717084    2             

Converged after 5 iterations.

Dipole moment: (45.233445, -5.009212, 0.166376) |e|*Ang

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

Kinetic:       -613.548526
Potential:     +459.598104
External:        +0.000000
XC:            -126.474041
Entropy (-ST):   -0.521920
Local:          +10.968340
--------------------------
Free energy:   -269.978044
Extrapolated:  -269.717084

Fermi level: -2.18817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46026    0.23456
  0   296     -2.42124    0.22785
  0   297     -2.27328    0.17520
  0   298     -1.92841    0.01732

  1   295     -2.51852    0.24114
  1   296     -2.48098    0.23730
  1   297     -2.37266    0.21588
  1   298     -2.28641    0.18190



Forces in eV/Ang:
  0 Cu    0.00361   -0.00992    0.02911
  1 Cu    0.00204   -0.00182    0.05131
  2 Cu    0.00561    0.00010    0.04343
  3 Cu   -0.00319    0.00113    0.04180
  4 Cu    0.01337   -0.00833   -0.02291
  5 Cu   -0.00678    0.00803    0.00643
  6 Cu   -0.02315   -0.02127   -0.04292
  7 Cu    0.00356   -0.02052   -0.03771
  8 Cu    0.00134   -0.00143    0.00017
  9 Cu    0.00062   -0.00263   -0.00222
 10 Cu    0.00968   -0.00149   -0.00288
 11 Cu    0.00668   -0.00209    0.00330
 12 Cu    0.02595   -0.04165    0.04381
 13 Cu    0.01181   -0.01139    0.00361
 14 Cu    0.00710   -0.00459   -0.01187
 15 Cu    0.02434   -0.00805   -0.01702
 16 Cu   -0.00508    0.00281    0.05158
 17 Cu    0.00392   -0.00147    0.03873
 18 Cu    0.00289    0.01268    0.02668
 19 Cu   -0.01445    0.00091    0.04507
 20 Cu   -0.01123   -0.04104   -0.00449
 21 Cu    0.00732   -0.01840   -0.00959
 22 Cu   -0.01470    0.00450   -0.06064
 23 Cu    0.00254   -0.00241   -0.00278
 24 Cu    0.00069   -0.00494   -0.00470
 25 Cu    0.00202   -0.01173    0.01018
 26 Cu    0.00173   -0.00149   -0.00415
 27 Cu    0.00348   -0.00855   -0.00993
 28 Cu    0.00235   -0.01936   -0.01828
 29 Cu    0.00778   -0.01658   -0.00498
 30 Cu   -0.00737    0.00058    0.05059
 31 Cu    0.00164   -0.00031    0.03954
 32 Cu    0.00329   -0.00670   -0.06726
 33 Cu    0.00787   -0.02174   -0.08745
 34 Cu    0.00045   -0.00475   -0.01254
 35 Cu    0.00342    0.00163   -0.01485
 36 Cu    0.01531   -0.00248   -0.01453
 37 Cu    0.02543   -0.02634   -0.05822
 38 Cu    0.00451    0.00369    0.04407
 39 Cu    0.01207    0.00129    0.05133
 40 Cu   -0.00712   -0.00804   -0.05188
 41 Cu    0.01288   -0.01556   -0.05566
 42 Cu    0.00512   -0.00635   -0.03410
 43 Cu    0.00124   -0.00152   -0.00083
 44 Cu    0.00550   -0.00504   -0.00739
 45 Cu    0.00630   -0.00866   -0.01038
 46 Cu    0.00577   -0.00380   -0.00622
 47 Cu    0.00995   -0.01547   -0.01878
 48 H     0.01707    0.06530    0.13280
 49 H    -0.22112    0.24515   -0.44996
 50 H     0.09527    0.05192    0.16153
 51 H    -0.01044    0.01179    0.00403
 52 H    -0.00111   -0.00615    0.00674
 53 H    -0.02270   -0.02892    0.03620
 54 H    -0.01373   -0.01117    0.01304
 55 H    -0.04129   -0.01080   -0.00981
 56 H    -0.02627   -0.01495   -0.00341
 57 H     0.00572   -0.01383    0.00157
 58 H    -0.00089   -0.00568    0.00922
 59 H    -0.00379   -0.00614    0.00800
 60 H    -0.01050   -0.01554   -0.00512
 61 H     0.00376   -0.00109    0.00457
 62 H     0.01096   -0.00970    0.00471
 63 H    -0.01308    0.00676    0.00946
 64 H    -0.00293   -0.00452    0.00759
 65 H    -0.00190    0.00025    0.00528
 66 O     0.08552    0.11106    0.30576
 67 O    -0.01271    0.01435    0.00570
 68 O     0.03269   -0.02166   -0.00610
 69 O    -0.07682    0.01039    0.03543
 70 O     0.00460   -0.01022    0.00283
 71 O    -0.01095   -0.01968    0.00123
 72 O    -0.00419   -0.00113    0.00326
 73 O    -0.00280   -0.00523    0.00149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.153988    1.469883   14.199760    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445181    3.683035   14.185215    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742643    1.467714   14.199445    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026154    3.682718   14.205832    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315901    4.379839   16.363270    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022975    2.178701   16.334605    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730124    4.415410   16.271186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460053    2.180957   16.289948    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734271    5.918607   14.192631    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019839    8.135726   14.194341    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301448    5.895597   14.210859    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582150    8.143655   14.185648    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588682    6.635711   16.276679    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297253    8.843822   16.303350    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021475    6.626834   16.310124    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303382    1.458094   14.199173    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585056    3.687156   14.184129    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170207    4.414632   16.262743    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587262    2.185061   16.319678    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162001    5.914689   14.187163    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448092    8.137623   14.180790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728579    8.858800   16.272983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636761   16.296530    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160583    8.855975   16.259881    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320662    1.797356   19.595305    ( 0.0000,  0.0000,  0.0000)
  49 H      7.152491    2.730246   17.744658    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592611    2.486476   19.957358    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018632    4.617436   19.657173    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190482    4.501517   18.583977    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744853    3.990876   19.637870    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382589    4.916988   18.523424    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745304    1.503239   20.276592    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669150    3.087094   20.304353    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361602    6.177635   19.670236    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357191    7.075180   18.565212    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100536    6.828183   20.114122    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025234    9.009879   19.663455    ( 0.0000,  0.0000,  0.0000)
  61 H      4.189992    8.948418   18.576888    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800186    8.466887   19.696255    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379259    9.329091   18.523478    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664039    5.897347   20.071430    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602388    7.620325   20.080549    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521368    2.659171   19.534544    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034173    4.567461   19.576769    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354755    0.391610   19.531933    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192281    2.310855   20.654881    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492404    7.022416   19.566340    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038236    8.907555   19.572674    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322732    4.843968   19.528123    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105113    6.767923   20.459732    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:38:08  -6.65   +inf  -269.717220    2             
iter:   2  14:39:15  -6.68  -4.33  -269.717137    2             
iter:   3  14:40:21  -7.58  -4.39  -269.717119    2             

Converged after 3 iterations.

Dipole moment: (45.234717, -5.007961, 0.166293) |e|*Ang

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

Kinetic:       -613.743960
Potential:     +459.774525
External:        +0.000000
XC:            -126.454513
Entropy (-ST):   -0.521897
Local:          +10.967778
--------------------------
Free energy:   -269.978067
Extrapolated:  -269.717119

Fermi level: -2.18828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46035    0.23456
  0   296     -2.42133    0.22784
  0   297     -2.27337    0.17519
  0   298     -1.92853    0.01733

  1   295     -2.51861    0.24114
  1   296     -2.48108    0.23730
  1   297     -2.37274    0.21587
  1   298     -2.28653    0.18190



Forces in eV/Ang:
  0 Cu    0.00376   -0.00989    0.02907
  1 Cu    0.00221   -0.00201    0.05156
  2 Cu    0.00554    0.00018    0.04345
  3 Cu   -0.00317    0.00091    0.04228
  4 Cu    0.01351   -0.00840   -0.02227
  5 Cu   -0.00671    0.00822    0.00675
  6 Cu   -0.02305   -0.02128   -0.04233
  7 Cu    0.00367   -0.02022   -0.03718
  8 Cu    0.00094   -0.00126   -0.00021
  9 Cu    0.00084   -0.00251   -0.00293
 10 Cu    0.01020   -0.00132   -0.00314
 11 Cu    0.00694   -0.00217    0.00292
 12 Cu    0.02591   -0.04090    0.04429
 13 Cu    0.01084   -0.01181    0.00363
 14 Cu    0.00712   -0.00442   -0.01141
 15 Cu    0.02452   -0.00787   -0.01604
 16 Cu   -0.00504    0.00275    0.05184
 17 Cu    0.00371   -0.00139    0.03869
 18 Cu    0.00312    0.01267    0.02708
 19 Cu   -0.01434    0.00111    0.04494
 20 Cu   -0.01136   -0.04101   -0.00395
 21 Cu    0.00750   -0.01864   -0.00893
 22 Cu   -0.01476    0.00412   -0.06007
 23 Cu    0.00289   -0.00263   -0.00311
 24 Cu    0.00095   -0.00478   -0.00475
 25 Cu    0.00191   -0.01206    0.01002
 26 Cu    0.00118   -0.00155   -0.00416
 27 Cu    0.00309   -0.00832   -0.00906
 28 Cu    0.00219   -0.02005   -0.01810
 29 Cu    0.00797   -0.01648   -0.00450
 30 Cu   -0.00746    0.00066    0.05042
 31 Cu    0.00143   -0.00043    0.04003
 32 Cu    0.00310   -0.00622   -0.06689
 33 Cu    0.00764   -0.02167   -0.08699
 34 Cu    0.00027   -0.00455   -0.01281
 35 Cu    0.00294    0.00161   -0.01516
 36 Cu    0.01539   -0.00238   -0.01381
 37 Cu    0.02585   -0.02641   -0.05741
 38 Cu    0.00424    0.00363    0.04468
 39 Cu    0.01214    0.00149    0.05156
 40 Cu   -0.00709   -0.00817   -0.05146
 41 Cu    0.01301   -0.01563   -0.05512
 42 Cu    0.00503   -0.00660   -0.03341
 43 Cu    0.00096   -0.00166   -0.00114
 44 Cu    0.00564   -0.00483   -0.00755
 45 Cu    0.00653   -0.00889   -0.00979
 46 Cu    0.00592   -0.00368   -0.00559
 47 Cu    0.00977   -0.01571   -0.01803
 48 H     0.01679    0.06670    0.13345
 49 H    -0.22067    0.24541   -0.44974
 50 H     0.09444    0.05214    0.16201
 51 H    -0.01077    0.01102    0.00431
 52 H    -0.00136   -0.00699    0.00857
 53 H    -0.02265   -0.02874    0.03635
 54 H    -0.01375   -0.01101    0.01351
 55 H    -0.03783   -0.00561   -0.00857
 56 H    -0.02783   -0.01053   -0.00606
 57 H     0.00592   -0.01434    0.00164
 58 H    -0.00099   -0.00582    0.00942
 59 H    -0.00392   -0.00638    0.00788
 60 H    -0.01128   -0.01569   -0.00504
 61 H     0.00374   -0.00118    0.00505
 62 H     0.01159   -0.00894    0.00443
 63 H    -0.01290    0.00666    0.00922
 64 H    -0.00302   -0.00500    0.00752
 65 H    -0.00205   -0.00028    0.00518
 66 O     0.08857    0.11256    0.31051
 67 O    -0.01349    0.01055    0.00618
 68 O     0.03323   -0.02191   -0.00567
 69 O    -0.06962    0.01072    0.02787
 70 O     0.00376   -0.01124    0.00297
 71 O    -0.00935   -0.02012    0.00089
 72 O    -0.00500   -0.00104    0.00324
 73 O    -0.00306   -0.00605    0.00102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154016    1.469866   14.199717    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445177    3.683023   14.185245    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742634    1.467700   14.199428    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026151    3.682722   14.205798    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315899    4.379813   16.363224    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022978    2.178714   16.334528    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730133    4.415396   16.271204    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460063    2.180934   16.289945    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734279    5.918600   14.192651    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019842    8.135720   14.194351    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301451    5.895620   14.210854    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582174    8.143668   14.185661    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588683    6.635704   16.276675    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297256    8.843841   16.303376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021490    6.626843   16.310154    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303377    1.458076   14.199099    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585065    3.687174   14.184027    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170177    4.414601   16.262794    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587226    2.185093   16.319541    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162014    5.914666   14.187170    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448106    8.137592   14.180803    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728598    8.858808   16.273030    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636741   16.296587    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160596    8.855964   16.259898    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320761    1.797383   19.595765    ( 0.0000,  0.0000,  0.0000)
  49 H      7.152923    2.730383   17.744610    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592618    2.486492   19.957538    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018751    4.617388   19.657237    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190563    4.501241   18.583993    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744912    3.990902   19.637868    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382548    4.917051   18.523406    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745478    1.503132   20.276204    ( 0.0000,  0.0000,  0.0000)
  56 H      4.669598    3.086993   20.303974    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361556    6.177680   19.670228    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357117    7.075177   18.565175    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100480    6.828105   20.113999    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025211    9.009779   19.663409    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190095    8.948470   18.576936    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800117    8.466918   19.696269    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379323    9.328986   18.523457    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664016    5.897276   20.071437    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602329    7.620317   20.080554    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521339    2.659184   19.534613    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034228    4.567152   19.576863    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354841    0.391569   19.531884    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192530    2.310938   20.654659    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492325    7.022401   19.566328    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038210    8.907506   19.572740    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322757    4.844012   19.528121    ( 0.0000,  0.0000,  0.0000)
  73 O      5.105054    6.767840   20.459669    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:43:01  -6.13   +inf  -269.717160    2             
iter:   2  14:44:07  -7.42  -4.64  -269.717129    2             
iter:   3  14:45:13  -7.43  -4.76  -269.717130    2             

Converged after 3 iterations.

Dipole moment: (45.236550, -5.006659, 0.165982) |e|*Ang

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

Kinetic:       -613.290452
Potential:     +459.365075
External:        +0.000000
XC:            -126.498436
Entropy (-ST):   -0.521931
Local:          +10.967647
--------------------------
Free energy:   -269.978096
Extrapolated:  -269.717130

Fermi level: -2.18784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45992    0.23456
  0   296     -2.42096    0.22786
  0   297     -2.27304    0.17524
  0   298     -1.92805    0.01732

  1   295     -2.51822    0.24114
  1   296     -2.48066    0.23730
  1   297     -2.37254    0.21594
  1   298     -2.28607    0.18189



Forces in eV/Ang:
  0 Cu    0.00320   -0.00981    0.03034
  1 Cu    0.00165   -0.00154    0.05191
  2 Cu    0.00573    0.00010    0.04466
  3 Cu   -0.00331    0.00147    0.04206
  4 Cu    0.01297   -0.00834   -0.02214
  5 Cu   -0.00700    0.00750    0.00735
  6 Cu   -0.02329   -0.02133   -0.04251
  7 Cu    0.00332   -0.02106   -0.03709
  8 Cu    0.00135   -0.00154    0.00198
  9 Cu    0.00030   -0.00257   -0.00059
 10 Cu    0.00896   -0.00158   -0.00136
 11 Cu    0.00652   -0.00214    0.00529
 12 Cu    0.02637   -0.04128    0.04399
 13 Cu    0.01179   -0.01167    0.00385
 14 Cu    0.00683   -0.00418   -0.01200
 15 Cu    0.02358   -0.00765   -0.01765
 16 Cu   -0.00505    0.00280    0.05232
 17 Cu    0.00448   -0.00150    0.04014
 18 Cu    0.00229    0.01252    0.02704
 19 Cu   -0.01472    0.00066    0.04659
 20 Cu   -0.01065   -0.04082   -0.00358
 21 Cu    0.00719   -0.01809   -0.00876
 22 Cu   -0.01449    0.00536   -0.05978
 23 Cu    0.00191   -0.00226   -0.00132
 24 Cu    0.00053   -0.00512   -0.00357
 25 Cu    0.00239   -0.01159    0.01124
 26 Cu    0.00220   -0.00191   -0.00330
 27 Cu    0.00388   -0.00856   -0.01013
 28 Cu    0.00236   -0.01913   -0.01826
 29 Cu    0.00719   -0.01657   -0.00483
 30 Cu   -0.00707    0.00064    0.05217
 31 Cu    0.00215   -0.00021    0.03983
 32 Cu    0.00375   -0.00756   -0.06631
 33 Cu    0.00843   -0.02195   -0.08628
 34 Cu    0.00114   -0.00448   -0.00983
 35 Cu    0.00398    0.00132   -0.01141
 36 Cu    0.01514   -0.00276   -0.01525
 37 Cu    0.02588   -0.02649   -0.05738
 38 Cu    0.00509    0.00368    0.04415
 39 Cu    0.01176    0.00098    0.05211
 40 Cu   -0.00726   -0.00777   -0.05072
 41 Cu    0.01252   -0.01549   -0.05448
 42 Cu    0.00507   -0.00610   -0.03302
 43 Cu    0.00137   -0.00108    0.00077
 44 Cu    0.00490   -0.00484   -0.00612
 45 Cu    0.00629   -0.00912   -0.01081
 46 Cu    0.00590   -0.00387   -0.00699
 47 Cu    0.00971   -0.01527   -0.01969
 48 H     0.01533    0.06979    0.13259
 49 H    -0.22026    0.24522   -0.44969
 50 H     0.09414    0.05223    0.16167
 51 H    -0.01261    0.01040    0.00434
 52 H    -0.00198   -0.00708    0.01093
 53 H    -0.02303   -0.02911    0.03639
 54 H    -0.01360   -0.01101    0.01387
 55 H    -0.03334    0.00180   -0.00499
 56 H    -0.03206   -0.00419   -0.00866
 57 H     0.00622   -0.01499    0.00172
 58 H    -0.00085   -0.00591    0.01027
 59 H    -0.00427   -0.00648    0.00814
 60 H    -0.01211   -0.01555   -0.00471
 61 H     0.00358   -0.00135    0.00614
 62 H     0.01205   -0.00845    0.00415
 63 H    -0.01309    0.00706    0.00765
 64 H    -0.00322   -0.00540    0.00728
 65 H    -0.00189   -0.00129    0.00532
 66 O     0.09206    0.11097    0.30864
 67 O    -0.01378    0.01075    0.00253
 68 O     0.03176   -0.02259   -0.00532
 69 O    -0.07095   -0.00394    0.02820
 70 O     0.00373   -0.00984    0.00297
 71 O    -0.00817   -0.01905    0.00091
 72 O    -0.00452   -0.00116    0.00237
 73 O    -0.00310   -0.00531    0.00113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154051    1.469845   14.199674    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445170    3.683009   14.185289    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742621    1.467683   14.199414    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026149    3.682727   14.205767    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315899    4.379782   16.363168    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022980    2.178728   16.334433    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730144    4.415382   16.271224    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460072    2.180906   16.289940    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734286    5.918591   14.192683    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019845    8.135712   14.194367    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301456    5.895648   14.210853    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582204    8.143683   14.185680    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588688    6.635695   16.276670    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297262    8.843865   16.303405    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021505    6.626854   16.310191    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303375    1.458055   14.199022    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585078    3.687195   14.183921    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170140    4.414561   16.262852    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587185    2.185132   16.319384    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162031    5.914640   14.187188    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448122    8.137554   14.180825    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728618    8.858815   16.273085    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444592    6.636716   16.296652    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160613    8.855953   16.259914    ( 0.0000,  0.0000,  0.0000)
  48 H      0.320884    1.797424   19.596319    ( 0.0000,  0.0000,  0.0000)
  49 H      7.153454    2.730551   17.744559    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592631    2.486513   19.957752    ( 0.0000,  0.0000,  0.0000)
  51 H      3.018893    4.617315   19.657315    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190660    4.500893   18.584021    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744981    3.990932   19.637864    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382499    4.917130   18.523386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.745718    1.503039   20.275747    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670129    3.086902   20.303499    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361498    6.177732   19.670218    ( 0.0000,  0.0000,  0.0000)
  58 H      7.357027    7.075174   18.565132    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100410    6.828009   20.113847    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025184    9.009655   19.663354    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190223    8.948533   18.576991    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800034    8.466952   19.696285    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379400    9.328859   18.523430    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663989    5.897187   20.071445    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602257    7.620298   20.080557    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521322    2.659216   19.534714    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034280    4.566753   19.576979    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354948    0.391523   19.531819    ( 0.0000,  0.0000,  0.0000)
  69 O      5.192865    2.311025   20.654355    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492227    7.022381   19.566317    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038178    8.907450   19.572834    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322787    4.844065   19.528115    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104976    6.767730   20.459593    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:49:06  -5.25   +inf  -269.718733    2             
iter:   2  14:50:12  -5.31  -3.67  -269.718370    2             
iter:   3  14:51:18  -6.18  -3.75  -269.717281    2             
iter:   4  14:52:24  -6.15  -4.51  -269.717154    2             
iter:   5  14:53:30  -7.14  -4.82  -269.717155    2             
iter:   6  14:54:36  -8.11  -5.13  -269.717145    2             

Converged after 6 iterations.

Dipole moment: (45.238046, -5.004297, 0.166484) |e|*Ang

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

Kinetic:       -613.532547
Potential:     +459.582345
External:        +0.000000
XC:            -126.474007
Entropy (-ST):   -0.521913
Local:          +10.968019
--------------------------
Free energy:   -269.978102
Extrapolated:  -269.717145

Fermi level: -2.18803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46011    0.23456
  0   296     -2.42114    0.22785
  0   297     -2.27320    0.17523
  0   298     -1.92823    0.01732

  1   295     -2.51839    0.24114
  1   296     -2.48081    0.23730
  1   297     -2.37253    0.21588
  1   298     -2.28625    0.18188



Forces in eV/Ang:
  0 Cu    0.00360   -0.00975    0.02925
  1 Cu    0.00198   -0.00179    0.05133
  2 Cu    0.00560    0.00022    0.04361
  3 Cu   -0.00315    0.00116    0.04178
  4 Cu    0.01327   -0.00828   -0.02266
  5 Cu   -0.00674    0.00782    0.00644
  6 Cu   -0.02342   -0.02130   -0.04342
  7 Cu    0.00346   -0.02068   -0.03783
  8 Cu    0.00098   -0.00129    0.00024
  9 Cu    0.00069   -0.00243   -0.00280
 10 Cu    0.00975   -0.00144   -0.00309
 11 Cu    0.00669   -0.00209    0.00336
 12 Cu    0.02583   -0.04095    0.04336
 13 Cu    0.01131   -0.01198    0.00314
 14 Cu    0.00714   -0.00419   -0.01254
 15 Cu    0.02424   -0.00783   -0.01798
 16 Cu   -0.00512    0.00270    0.05165
 17 Cu    0.00396   -0.00146    0.03900
 18 Cu    0.00282    0.01251    0.02669
 19 Cu   -0.01445    0.00088    0.04539
 20 Cu   -0.01104   -0.04089   -0.00413
 21 Cu    0.00731   -0.01835   -0.00931
 22 Cu   -0.01474    0.00492   -0.06059
 23 Cu    0.00249   -0.00243   -0.00308
 24 Cu    0.00079   -0.00499   -0.00487
 25 Cu    0.00205   -0.01189    0.00990
 26 Cu    0.00140   -0.00181   -0.00463
 27 Cu    0.00329   -0.00824   -0.01062
 28 Cu    0.00210   -0.01964   -0.01907
 29 Cu    0.00761   -0.01659   -0.00553
 30 Cu   -0.00735    0.00072    0.05084
 31 Cu    0.00165   -0.00032    0.03947
 32 Cu    0.00335   -0.00699   -0.06740
 33 Cu    0.00828   -0.02180   -0.08740
 34 Cu    0.00067   -0.00450   -0.01179
 35 Cu    0.00337    0.00144   -0.01381
 36 Cu    0.01545   -0.00239   -0.01603
 37 Cu    0.02582   -0.02694   -0.05794
 38 Cu    0.00462    0.00357    0.04403
 39 Cu    0.01203    0.00123    0.05146
 40 Cu   -0.00723   -0.00801   -0.05140
 41 Cu    0.01294   -0.01559   -0.05527
 42 Cu    0.00522   -0.00648   -0.03348
 43 Cu    0.00118   -0.00131   -0.00093
 44 Cu    0.00545   -0.00485   -0.00766
 45 Cu    0.00667   -0.00908   -0.01114
 46 Cu    0.00607   -0.00383   -0.00744
 47 Cu    0.00958   -0.01548   -0.02010
 48 H     0.01382    0.07267    0.13013
 49 H    -0.22035    0.24506   -0.44887
 50 H     0.09336    0.05208    0.16116
 51 H    -0.01490    0.00985    0.00405
 52 H    -0.00307   -0.00599    0.01450
 53 H    -0.02338   -0.02919    0.03666
 54 H    -0.01318   -0.01114    0.01472
 55 H    -0.02918    0.00940    0.00059
 56 H    -0.03792    0.00191   -0.00955
 57 H     0.00712   -0.01639    0.00191
 58 H    -0.00047   -0.00589    0.01111
 59 H    -0.00449   -0.00636    0.00889
 60 H    -0.01322   -0.01494   -0.00420
 61 H     0.00294   -0.00182    0.00822
 62 H     0.01373   -0.00673    0.00380
 63 H    -0.01355    0.00774    0.00664
 64 H    -0.00389   -0.00657    0.00656
 65 H    -0.00178   -0.00215    0.00537
 66 O     0.09596    0.10530    0.30657
 67 O    -0.00935    0.01418   -0.00365
 68 O     0.02938   -0.02408   -0.00148
 69 O    -0.07726   -0.02943    0.03382
 70 O     0.00294   -0.00758    0.00119
 71 O    -0.00595   -0.01832   -0.00198
 72 O    -0.00446   -0.00048    0.00191
 73 O    -0.00130   -0.00179    0.00177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154090    1.469820   14.199622    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445163    3.682992   14.185338    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742606    1.467661   14.199394    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026146    3.682732   14.205729    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315899    4.379748   16.363097    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022979    2.178742   16.334313    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730156    4.415366   16.271245    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460083    2.180873   16.289929    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734296    5.918579   14.192718    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019849    8.135703   14.194386    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301463    5.895681   14.210850    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582238    8.143700   14.185699    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588693    6.635685   16.276659    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297268    8.843894   16.303434    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021524    6.626865   16.310231    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303373    1.458032   14.198930    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585092    3.687218   14.183795    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170097    4.414513   16.262915    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587141    2.185176   16.319200    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162051    5.914610   14.187209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448143    8.137510   14.180851    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728644    8.858822   16.273145    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444593    6.636686   16.296725    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160632    8.855941   16.259926    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321028    1.797500   19.596964    ( 0.0000,  0.0000,  0.0000)
  49 H      7.154096    2.730755   17.744509    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592649    2.486541   19.958001    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019050    4.617208   19.657411    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190770    4.500465   18.584080    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745061    3.990965   19.637858    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382443    4.917228   18.523369    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746058    1.503003   20.275240    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670725    3.086857   20.302908    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361430    6.177785   19.670207    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356920    7.075169   18.565087    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100321    6.827892   20.113667    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025149    9.009507   19.663292    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190376    8.948607   18.577065    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799946    8.466998   19.696301    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379493    9.328712   18.523392    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663954    5.897069   20.071449    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602169    7.620263   20.080560    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521342    2.659243   19.534839    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034353    4.566265   19.577086    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355069    0.391464   19.531756    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193270    2.310979   20.653985    ( 0.0000,  0.0000,  0.0000)
  70 O      7.492102    7.022367   19.566300    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038154    8.907390   19.572946    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322825    4.844131   19.528104    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104888    6.767608   20.459504    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:56:21  -6.00   +inf  -269.717454    2             
iter:   2  14:57:27  -6.15  -4.07  -269.717276    2             
iter:   3  14:58:33  -7.00  -4.13  -269.717179    2             
iter:   4  14:59:39  -6.69  -4.82  -269.717170    2             
iter:   5  15:00:45  -7.79  -5.10  -269.717161    2             

Converged after 5 iterations.

Dipole moment: (45.239594, -5.002621, 0.166631) |e|*Ang

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

Kinetic:       -613.536889
Potential:     +459.585485
External:        +0.000000
XC:            -126.473418
Entropy (-ST):   -0.521914
Local:          +10.968618
--------------------------
Free energy:   -269.978118
Extrapolated:  -269.717161

Fermi level: -2.18811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46017    0.23456
  0   296     -2.42122    0.22786
  0   297     -2.27330    0.17524
  0   298     -1.92828    0.01731

  1   295     -2.51850    0.24114
  1   296     -2.48087    0.23730
  1   297     -2.37256    0.21587
  1   298     -2.28631    0.18188



Forces in eV/Ang:
  0 Cu    0.00357   -0.00969    0.02877
  1 Cu    0.00187   -0.00167    0.05056
  2 Cu    0.00560    0.00019    0.04306
  3 Cu   -0.00311    0.00131    0.04085
  4 Cu    0.01319   -0.00817   -0.02298
  5 Cu   -0.00669    0.00752    0.00612
  6 Cu   -0.02369   -0.02124   -0.04416
  7 Cu    0.00336   -0.02097   -0.03839
  8 Cu    0.00095   -0.00136    0.00073
  9 Cu    0.00075   -0.00223   -0.00267
 10 Cu    0.00962   -0.00151   -0.00284
 11 Cu    0.00655   -0.00203    0.00380
 12 Cu    0.02576   -0.04072    0.04366
 13 Cu    0.01127   -0.01217    0.00346
 14 Cu    0.00720   -0.00393   -0.01249
 15 Cu    0.02413   -0.00778   -0.01800
 16 Cu   -0.00519    0.00268    0.05099
 17 Cu    0.00404   -0.00148    0.03860
 18 Cu    0.00271    0.01245    0.02593
 19 Cu   -0.01449    0.00077    0.04506
 20 Cu   -0.01095   -0.04084   -0.00428
 21 Cu    0.00722   -0.01814   -0.00964
 22 Cu   -0.01475    0.00541   -0.06098
 23 Cu    0.00232   -0.00230   -0.00298
 24 Cu    0.00072   -0.00516   -0.00476
 25 Cu    0.00203   -0.01181    0.00997
 26 Cu    0.00140   -0.00210   -0.00463
 27 Cu    0.00335   -0.00809   -0.01049
 28 Cu    0.00203   -0.01960   -0.01894
 29 Cu    0.00733   -0.01662   -0.00542
 30 Cu   -0.00733    0.00073    0.05049
 31 Cu    0.00171   -0.00027    0.03852
 32 Cu    0.00342   -0.00746   -0.06788
 33 Cu    0.00862   -0.02178   -0.08773
 34 Cu    0.00078   -0.00448   -0.01087
 35 Cu    0.00348    0.00142   -0.01276
 36 Cu    0.01552   -0.00231   -0.01625
 37 Cu    0.02590   -0.02720   -0.05705
 38 Cu    0.00480    0.00357    0.04309
 39 Cu    0.01199    0.00109    0.05085
 40 Cu   -0.00731   -0.00799   -0.05145
 41 Cu    0.01294   -0.01566   -0.05540
 42 Cu    0.00536   -0.00637   -0.03350
 43 Cu    0.00129   -0.00101   -0.00070
 44 Cu    0.00536   -0.00488   -0.00748
 45 Cu    0.00675   -0.00937   -0.01103
 46 Cu    0.00624   -0.00381   -0.00766
 47 Cu    0.00946   -0.01545   -0.02014
 48 H     0.01308    0.07501    0.12892
 49 H    -0.21993    0.24499   -0.44838
 50 H     0.09316    0.05201    0.16066
 51 H    -0.01711    0.00891    0.00390
 52 H    -0.00365   -0.00611    0.01625
 53 H    -0.02368   -0.02933    0.03682
 54 H    -0.01292   -0.01106    0.01500
 55 H    -0.02740    0.01112    0.00210
 56 H    -0.03935    0.00346   -0.00992
 57 H     0.00749   -0.01715    0.00198
 58 H    -0.00033   -0.00592    0.01185
 59 H    -0.00465   -0.00638    0.00926
 60 H    -0.01399   -0.01471   -0.00382
 61 H     0.00250   -0.00221    0.01058
 62 H     0.01487   -0.00557    0.00350
 63 H    -0.01380    0.00815    0.00570
 64 H    -0.00405   -0.00700    0.00628
 65 H    -0.00192   -0.00280    0.00528
 66 O     0.10071    0.10300    0.30688
 67 O    -0.00672    0.01292   -0.00711
 68 O     0.02770   -0.02616    0.00068
 69 O    -0.07707   -0.03915    0.03275
 70 O     0.00226   -0.00656    0.00015
 71 O    -0.00379   -0.01846   -0.00563
 72 O    -0.00431   -0.00008    0.00161
 73 O    -0.00081   -0.00067    0.00178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154135    1.469791   14.199563    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445156    3.682973   14.185394    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742590    1.467634   14.199371    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026143    3.682740   14.205684    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315899    4.379712   16.363011    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022974    2.178753   16.334166    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730172    4.415349   16.271266    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460095    2.180833   16.289910    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734307    5.918566   14.192758    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019855    8.135691   14.194407    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301470    5.895719   14.210845    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582277    8.143718   14.185720    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588699    6.635676   16.276643    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297276    8.843927   16.303460    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021545    6.626877   16.310276    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303372    1.458007   14.198826    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585109    3.687243   14.183654    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170047    4.414456   16.262982    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587092    2.185223   16.318995    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162076    5.914576   14.187235    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448168    8.137458   14.180881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728675    8.858827   16.273212    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444597    6.636650   16.296807    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160654    8.855927   16.259932    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321194    1.797630   19.597701    ( 0.0000,  0.0000,  0.0000)
  49 H      7.154862    2.730998   17.744463    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592674    2.486578   19.958286    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019211    4.617053   19.657525    ( 0.0000,  0.0000,  0.0000)
  52 H      4.190891    4.499942   18.584186    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745151    3.991000   19.637849    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382381    4.917349   18.523358    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746525    1.503045   20.274689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.671384    3.086873   20.302184    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361354    6.177834   19.670195    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356796    7.075163   18.565043    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100210    6.827749   20.113457    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025098    9.009330   19.663226    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190555    8.948690   18.577175    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799860    8.467064   19.696317    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379601    9.328542   18.523335    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663908    5.896916   20.071447    ( 0.0000,  0.0000,  0.0000)
  65 H      4.602061    7.620204   20.080561    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521438    2.659251   19.534994    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034465    4.565662   19.577163    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355195    0.391374   19.531711    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193758    2.310713   20.653531    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491941    7.022366   19.566267    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038153    8.907324   19.573055    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322870    4.844216   19.528083    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104790    6.767478   20.459399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:02:31  -5.59   +inf  -269.717929    2             
iter:   2  15:03:37  -5.75  -3.88  -269.717524    2             
iter:   3  15:04:43  -6.58  -3.94  -269.717230    2             
iter:   4  15:05:49  -6.37  -4.73  -269.717181    2             
iter:   5  15:06:55  -7.16  -4.97  -269.717188    2             
iter:   6  15:08:01  -7.99  -4.96  -269.717188    2             

Converged after 6 iterations.

Dipole moment: (45.240653, -5.001128, 0.166066) |e|*Ang

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

Kinetic:       -613.501759
Potential:     +459.554142
External:        +0.000000
XC:            -126.478077
Entropy (-ST):   -0.521893
Local:          +10.969452
--------------------------
Free energy:   -269.978134
Extrapolated:  -269.717188

Fermi level: -2.18787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45990    0.23455
  0   296     -2.42100    0.22786
  0   297     -2.27308    0.17525
  0   298     -1.92808    0.01732

  1   295     -2.51825    0.24114
  1   296     -2.48063    0.23730
  1   297     -2.37251    0.21592
  1   298     -2.28610    0.18189



Forces in eV/Ang:
  0 Cu    0.00365   -0.00975    0.03066
  1 Cu    0.00203   -0.00175    0.05257
  2 Cu    0.00554    0.00021    0.04494
  3 Cu   -0.00319    0.00123    0.04293
  4 Cu    0.01313   -0.00808   -0.02188
  5 Cu   -0.00658    0.00739    0.00700
  6 Cu   -0.02382   -0.02124   -0.04348
  7 Cu    0.00331   -0.02109   -0.03750
  8 Cu    0.00095   -0.00142    0.00139
  9 Cu    0.00089   -0.00210   -0.00234
 10 Cu    0.00951   -0.00161   -0.00242
 11 Cu    0.00644   -0.00192    0.00420
 12 Cu    0.02548   -0.04046    0.04412
 13 Cu    0.01131   -0.01225    0.00384
 14 Cu    0.00718   -0.00386   -0.01194
 15 Cu    0.02383   -0.00781   -0.01754
 16 Cu   -0.00516    0.00271    0.05296
 17 Cu    0.00397   -0.00143    0.04050
 18 Cu    0.00279    0.01252    0.02804
 19 Cu   -0.01445    0.00086    0.04694
 20 Cu   -0.01095   -0.04084   -0.00330
 21 Cu    0.00717   -0.01810   -0.00853
 22 Cu   -0.01475    0.00560   -0.06006
 23 Cu    0.00224   -0.00244   -0.00250
 24 Cu    0.00074   -0.00517   -0.00425
 25 Cu    0.00206   -0.01178    0.01037
 26 Cu    0.00134   -0.00233   -0.00411
 27 Cu    0.00342   -0.00802   -0.00996
 28 Cu    0.00237   -0.01926   -0.01862
 29 Cu    0.00730   -0.01676   -0.00505
 30 Cu   -0.00735    0.00075    0.05233
 31 Cu    0.00164   -0.00032    0.04039
 32 Cu    0.00338   -0.00758   -0.06703
 33 Cu    0.00881   -0.02174   -0.08678
 34 Cu    0.00087   -0.00444   -0.00992
 35 Cu    0.00350    0.00136   -0.01172
 36 Cu    0.01573   -0.00219   -0.01617
 37 Cu    0.02606   -0.02796   -0.05632
 38 Cu    0.00469    0.00360    0.04511
 39 Cu    0.01200    0.00118    0.05270
 40 Cu   -0.00729   -0.00809   -0.05027
 41 Cu    0.01299   -0.01573   -0.05412
 42 Cu    0.00545   -0.00644   -0.03226
 43 Cu    0.00131   -0.00101   -0.00014
 44 Cu    0.00536   -0.00476   -0.00681
 45 Cu    0.00657   -0.00940   -0.01059
 46 Cu    0.00619   -0.00383   -0.00746
 47 Cu    0.00924   -0.01524   -0.01969
 48 H     0.01370    0.07439    0.12622
 49 H    -0.21977    0.24473   -0.44758
 50 H     0.09488    0.05181    0.15873
 51 H    -0.01835    0.00810    0.00322
 52 H    -0.00401   -0.00532    0.01484
 53 H    -0.02398   -0.02944    0.03691
 54 H    -0.01241   -0.01111    0.01475
 55 H    -0.03155    0.00385    0.00080
 56 H    -0.03731   -0.00244   -0.00513
 57 H     0.00749   -0.01718    0.00191
 58 H    -0.00000   -0.00584    0.01202
 59 H    -0.00440   -0.00610    0.00986
 60 H    -0.01343   -0.01426   -0.00358
 61 H     0.00189   -0.00283    0.01173
 62 H     0.01543   -0.00567    0.00343
 63 H    -0.01443    0.00889    0.00614
 64 H    -0.00392   -0.00683    0.00608
 65 H    -0.00220   -0.00289    0.00483
 66 O     0.09893    0.10190    0.30180
 67 O    -0.00450    0.01745   -0.00819
 68 O     0.02638   -0.02668    0.00070
 69 O    -0.08593   -0.02939    0.04216
 70 O     0.00313   -0.00579   -0.00139
 71 O    -0.00444   -0.01832   -0.00930
 72 O    -0.00378    0.00007    0.00157
 73 O    -0.00007    0.00009    0.00251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154186    1.469755   14.199501    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445150    3.682953   14.185460    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742570    1.467601   14.199345    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026139    3.682750   14.205636    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315897    4.379674   16.362913    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022966    2.178761   16.333990    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730193    4.415332   16.271291    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460108    2.180784   16.289886    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734321    5.918549   14.192807    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019861    8.135676   14.194436    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301480    5.895762   14.210841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582321    8.143735   14.185746    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588706    6.635668   16.276624    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297288    8.843969   16.303486    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021568    6.626888   16.310329    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303376    1.457978   14.198715    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585130    3.687270   14.183503    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169993    4.414390   16.263053    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587040    2.185268   16.318772    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162106    5.914539   14.187272    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448200    8.137396   14.180921    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728712    8.858828   16.273290    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444603    6.636606   16.296902    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160679    8.855914   16.259934    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321393    1.797823   19.598519    ( 0.0000,  0.0000,  0.0000)
  49 H      7.155764    2.731291   17.744424    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592724    2.486626   19.958599    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019368    4.616830   19.657656    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191023    4.499310   18.584338    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745250    3.991037   19.637837    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382316    4.917497   18.523352    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747111    1.503123   20.274082    ( 0.0000,  0.0000,  0.0000)
  56 H      4.672130    3.086917   20.301347    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361267    6.177876   19.670181    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356655    7.075156   18.565002    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100075    6.827579   20.113216    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025035    9.009124   19.663158    ( 0.0000,  0.0000,  0.0000)
  61 H      4.190762    8.948781   18.577339    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799783    8.467152   19.696330    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379723    9.328354   18.523261    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663852    5.896720   20.071436    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601929    7.620115   20.080556    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521615    2.659232   19.535149    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034644    4.564955   19.577193    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355319    0.391245   19.531688    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194280    2.310256   20.653051    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491743    7.022386   19.566204    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038176    8.907253   19.573133    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322931    4.844323   19.528051    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104685    6.767345   20.459283    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:09:46  -5.53   +inf  -269.717833    2             
iter:   2  15:10:52  -5.63  -3.81  -269.717772    2             
iter:   3  15:11:58  -6.48  -3.89  -269.717227    2             
iter:   4  15:13:04  -6.37  -4.60  -269.717198    2             
iter:   5  15:14:10  -6.91  -4.82  -269.717200    2             
iter:   6  15:15:17  -7.90  -4.86  -269.717182    2             

Converged after 6 iterations.

Dipole moment: (45.241148, -5.000763, 0.166535) |e|*Ang

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

Kinetic:       -613.447609
Potential:     +459.506606
External:        +0.000000
XC:            -126.485546
Entropy (-ST):   -0.521913
Local:          +10.970325
--------------------------
Free energy:   -269.978138
Extrapolated:  -269.717182

Fermi level: -2.18788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45990    0.23455
  0   296     -2.42102    0.22786
  0   297     -2.27312    0.17526
  0   298     -1.92801    0.01731

  1   295     -2.51832    0.24114
  1   296     -2.48063    0.23730
  1   297     -2.37240    0.21589
  1   298     -2.28607    0.18187



Forces in eV/Ang:
  0 Cu    0.00365   -0.00991    0.02959
  1 Cu    0.00198   -0.00180    0.05138
  2 Cu    0.00559    0.00003    0.04377
  3 Cu   -0.00317    0.00118    0.04165
  4 Cu    0.01298   -0.00788   -0.02301
  5 Cu   -0.00646    0.00696    0.00576
  6 Cu   -0.02409   -0.02113   -0.04521
  7 Cu    0.00313   -0.02153   -0.03897
  8 Cu    0.00090   -0.00156    0.00147
  9 Cu    0.00098   -0.00174   -0.00281
 10 Cu    0.00940   -0.00181   -0.00268
 11 Cu    0.00629   -0.00169    0.00424
 12 Cu    0.02547   -0.04022    0.04478
 13 Cu    0.01145   -0.01226    0.00423
 14 Cu    0.00714   -0.00346   -0.01193
 15 Cu    0.02359   -0.00780   -0.01735
 16 Cu   -0.00522    0.00286    0.05178
 17 Cu    0.00399   -0.00137    0.03952
 18 Cu    0.00273    0.01265    0.02694
 19 Cu   -0.01451    0.00091    0.04606
 20 Cu   -0.01096   -0.04084   -0.00437
 21 Cu    0.00699   -0.01771   -0.00968
 22 Cu   -0.01470    0.00617   -0.06134
 23 Cu    0.00207   -0.00218   -0.00291
 24 Cu    0.00064   -0.00547   -0.00464
 25 Cu    0.00202   -0.01162    0.01008
 26 Cu    0.00130   -0.00274   -0.00443
 27 Cu    0.00356   -0.00791   -0.00986
 28 Cu    0.00257   -0.01933   -0.01872
 29 Cu    0.00712   -0.01695   -0.00504
 30 Cu   -0.00740    0.00058    0.05131
 31 Cu    0.00167   -0.00038    0.03905
 32 Cu    0.00345   -0.00809   -0.06852
 33 Cu    0.00924   -0.02161   -0.08815
 34 Cu    0.00096   -0.00454   -0.00943
 35 Cu    0.00357    0.00152   -0.01118
 36 Cu    0.01582   -0.00188   -0.01606
 37 Cu    0.02603   -0.02826   -0.05480
 38 Cu    0.00480    0.00373    0.04386
 39 Cu    0.01205    0.00121    0.05165
 40 Cu   -0.00722   -0.00819   -0.05121
 41 Cu    0.01303   -0.01586   -0.05513
 42 Cu    0.00561   -0.00622   -0.03311
 43 Cu    0.00143   -0.00062   -0.00034
 44 Cu    0.00534   -0.00492   -0.00713
 45 Cu    0.00635   -0.00984   -0.01102
 46 Cu    0.00621   -0.00386   -0.00753
 47 Cu    0.00910   -0.01532   -0.01951
 48 H     0.01633    0.07087    0.12482
 49 H    -0.21928    0.24463   -0.44717
 50 H     0.09776    0.05151    0.15669
 51 H    -0.01707    0.00680    0.00249
 52 H    -0.00360   -0.00563    0.00985
 53 H    -0.02385   -0.02919    0.03697
 54 H    -0.01196   -0.01094    0.01381
 55 H    -0.03888   -0.01023   -0.00476
 56 H    -0.03100   -0.01340    0.00082
 57 H     0.00667   -0.01605    0.00169
 58 H    -0.00004   -0.00574    0.01090
 59 H    -0.00382   -0.00576    0.01010
 60 H    -0.01192   -0.01412   -0.00351
 61 H     0.00182   -0.00329    0.01020
 62 H     0.01478   -0.00743    0.00374
 63 H    -0.01492    0.00934    0.00803
 64 H    -0.00311   -0.00568    0.00646
 65 H    -0.00263   -0.00254    0.00418
 66 O     0.09542    0.10610    0.30212
 67 O    -0.00678    0.01817   -0.00259
 68 O     0.02741   -0.02553   -0.00076
 69 O    -0.08761   -0.00267    0.04608
 70 O     0.00456   -0.00757    0.00009
 71 O    -0.00658   -0.01904   -0.00857
 72 O    -0.00370   -0.00019    0.00327
 73 O    -0.00099   -0.00208    0.00296

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154243    1.469711   14.199439    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445146    3.682935   14.185537    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742547    1.467557   14.199314    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026133    3.682766   14.205583    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315893    4.379636   16.362807    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022957    2.178763   16.333780    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730218    4.415320   16.271321    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460121    2.180724   16.289857    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734335    5.918529   14.192865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019869    8.135653   14.194472    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301491    5.895815   14.210836    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582371    8.143745   14.185774    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588717    6.635661   16.276603    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297310    8.844021   16.303509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021593    6.626894   16.310394    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303386    1.457946   14.198600    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585156    3.687301   14.183344    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169935    4.414314   16.263129    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586987    2.185306   16.318548    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162145    5.914501   14.187320    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448240    8.137319   14.180973    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728755    8.858819   16.273380    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444614    6.636553   16.297013    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160705    8.855899   16.259931    ( 0.0000,  0.0000,  0.0000)
  48 H      0.321665    1.798067   19.599415    ( 0.0000,  0.0000,  0.0000)
  49 H      7.156837    2.731651   17.744399    ( 0.0000,  0.0000,  0.0000)
  50 H      6.592843    2.486688   19.958925    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019533    4.616496   19.657805    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191173    4.498521   18.584500    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745360    3.991076   19.637817    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382253    4.917686   18.523342    ( 0.0000,  0.0000,  0.0000)
  55 H      4.747776    1.503097   20.273351    ( 0.0000,  0.0000,  0.0000)
  56 H      4.673059    3.086876   20.300432    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361155    6.177919   19.670163    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356492    7.075150   18.564952    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099912    6.827375   20.112935    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024973    9.008878   19.663089    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191004    8.948879   18.577559    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799716    8.467250   19.696346    ( 0.0000,  0.0000,  0.0000)
  63 H      1.379862    9.328146   18.523184    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663790    5.896479   20.071416    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601758    7.619987   20.080536    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521870    2.659223   19.535304    ( 0.0000,  0.0000,  0.0000)
  67 O      4.034890    4.564105   19.577218    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355452    0.391072   19.531682    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194835    2.309822   20.652578    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491510    7.022417   19.566117    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038209    8.907166   19.573176    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323011    4.844459   19.528022    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104562    6.767183   20.459155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:17:02  -5.44   +inf  -269.717613    2             
iter:   2  15:18:08  -6.53  -4.25  -269.717326    2             
iter:   3  15:19:14  -7.08  -4.29  -269.717266    2             
iter:   4  15:20:20  -6.27  -4.55  -269.717162    2             
iter:   5  15:21:26  -6.52  -4.72  -269.717183    2             
iter:   6  15:22:32  -7.52  -4.86  -269.717164    2             

Converged after 6 iterations.

Dipole moment: (45.241161, -5.000193, 0.166181) |e|*Ang

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

Kinetic:       -613.341187
Potential:     +459.412899
External:        +0.000000
XC:            -126.498576
Entropy (-ST):   -0.521900
Local:          +10.970651
--------------------------
Free energy:   -269.978114
Extrapolated:  -269.717164

Fermi level: -2.18745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45944    0.23455
  0   296     -2.42060    0.22786
  0   297     -2.27272    0.17528
  0   298     -1.92761    0.01731

  1   295     -2.51788    0.24114
  1   296     -2.48019    0.23730
  1   297     -2.37215    0.21594
  1   298     -2.28565    0.18188



Forces in eV/Ang:
  0 Cu    0.00365   -0.01004    0.03162
  1 Cu    0.00198   -0.00186    0.05338
  2 Cu    0.00567   -0.00002    0.04573
  3 Cu   -0.00321    0.00114    0.04368
  4 Cu    0.01282   -0.00774   -0.02212
  5 Cu   -0.00630    0.00662    0.00647
  6 Cu   -0.02429   -0.02110   -0.04477
  7 Cu    0.00295   -0.02184   -0.03818
  8 Cu    0.00086   -0.00166    0.00204
  9 Cu    0.00111   -0.00151   -0.00268
 10 Cu    0.00933   -0.00196   -0.00246
 11 Cu    0.00625   -0.00155    0.00472
 12 Cu    0.02536   -0.04003    0.04536
 13 Cu    0.01157   -0.01207    0.00458
 14 Cu    0.00706   -0.00331   -0.01126
 15 Cu    0.02321   -0.00757   -0.01692
 16 Cu   -0.00524    0.00294    0.05379
 17 Cu    0.00402   -0.00132    0.04155
 18 Cu    0.00269    0.01278    0.02904
 19 Cu   -0.01462    0.00099    0.04811
 20 Cu   -0.01102   -0.04083   -0.00340
 21 Cu    0.00677   -0.01748   -0.00868
 22 Cu   -0.01458    0.00655   -0.06054
 23 Cu    0.00199   -0.00214   -0.00268
 24 Cu    0.00062   -0.00559   -0.00438
 25 Cu    0.00201   -0.01160    0.01044
 26 Cu    0.00123   -0.00309   -0.00414
 27 Cu    0.00372   -0.00800   -0.00972
 28 Cu    0.00300   -0.01909   -0.01885
 29 Cu    0.00707   -0.01733   -0.00510
 30 Cu   -0.00747    0.00054    0.05327
 31 Cu    0.00171   -0.00043    0.04089
 32 Cu    0.00348   -0.00841   -0.06786
 33 Cu    0.00961   -0.02151   -0.08737
 34 Cu    0.00102   -0.00452   -0.00837
 35 Cu    0.00353    0.00152   -0.00991
 36 Cu    0.01596   -0.00170   -0.01563
 37 Cu    0.02609   -0.02871   -0.05363
 38 Cu    0.00488    0.00380    0.04587
 39 Cu    0.01213    0.00127    0.05365
 40 Cu   -0.00706   -0.00834   -0.05003
 41 Cu    0.01299   -0.01599   -0.05397
 42 Cu    0.00575   -0.00614   -0.03194
 43 Cu    0.00147   -0.00045   -0.00001
 44 Cu    0.00528   -0.00487   -0.00681
 45 Cu    0.00599   -0.00998   -0.01185
 46 Cu    0.00606   -0.00408   -0.00757
 47 Cu    0.00885   -0.01518   -0.01929
 48 H     0.01946    0.06610    0.12274
 49 H    -0.21888    0.24445   -0.44671
 50 H     0.10113    0.05125    0.15422
 51 H    -0.01363    0.00557    0.00140
 52 H    -0.00328   -0.00538    0.00413
 53 H    -0.02331   -0.02839    0.03692
 54 H    -0.01132   -0.01087    0.01309
 55 H    -0.04474   -0.02021   -0.00797
 56 H    -0.02808   -0.02066    0.00599
 57 H     0.00570   -0.01453    0.00137
 58 H    -0.00004   -0.00561    0.00910
 59 H    -0.00306   -0.00519    0.01042
 60 H    -0.01019   -0.01369   -0.00354
 61 H     0.00200   -0.00367    0.00536
 62 H     0.01322   -0.01063    0.00426
 63 H    -0.01563    0.00998    0.01059
 64 H    -0.00229   -0.00447    0.00680
 65 H    -0.00272   -0.00235    0.00355
 66 O     0.08829    0.11104    0.29978
 67 O    -0.01278    0.02300    0.00365
 68 O     0.02941   -0.02170   -0.00419
 69 O    -0.09205    0.01840    0.05373
 70 O     0.00698   -0.00984    0.00223
 71 O    -0.01007   -0.01875   -0.00316
 72 O    -0.00377   -0.00125    0.00444
 73 O    -0.00226   -0.00416    0.00339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154307    1.469656   14.199383    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445145    3.682921   14.185626    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742518    1.467499   14.199280    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026123    3.682790   14.205531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315888    4.379596   16.362702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022949    2.178760   16.333537    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730250    4.415315   16.271365    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460129    2.180653   16.289826    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734349    5.918507   14.192935    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019878    8.135620   14.194519    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301506    5.895877   14.210835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582427    8.143745   14.185809    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588735    6.635656   16.276582    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297348    8.844087   16.303525    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021620    6.626891   16.310471    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303405    1.457910   14.198492    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585188    3.687336   14.183192    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169876    4.414231   16.263215    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586933    2.185331   16.318343    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162194    5.914465   14.187387    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448289    8.137227   14.181040    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728800    8.858798   16.273472    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444629    6.636486   16.297142    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160732    8.855884   16.259925    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322061    1.798314   19.600354    ( 0.0000,  0.0000,  0.0000)
  49 H      7.158078    2.732088   17.744387    ( 0.0000,  0.0000,  0.0000)
  50 H      6.593089    2.486767   19.959234    ( 0.0000,  0.0000,  0.0000)
  51 H      3.019748    4.616015   19.657960    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191347    4.497556   18.584603    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745490    3.991127   19.637784    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382202    4.917922   18.523321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748455    1.502831   20.272456    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674220    3.086648   20.299512    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361003    6.177981   19.670137    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356307    7.075146   18.564871    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099729    6.827140   20.112617    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024935    9.008593   19.663020    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191287    8.948981   18.577783    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799646    8.467316   19.696370    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380011    9.327925   18.523138    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663734    5.896199   20.071390    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601543    7.619818   20.080492    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522133    2.659293   19.535433    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035140    4.563145   19.577312    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355621    0.390894   19.531656    ( 0.0000,  0.0000,  0.0000)
  69 O      5.195377    2.309676   20.652209    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491268    7.022432   19.566026    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038217    8.907064   19.573241    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323113    4.844612   19.528008    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104403    6.766960   20.459019    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:26:23  -5.27   +inf  -269.718321    2             
iter:   2  15:27:29  -5.44  -3.70  -269.718078    2             
iter:   3  15:28:35  -6.22  -3.81  -269.717243    2             
iter:   4  15:29:41  -5.62  -4.37  -269.717178    2             
iter:   5  15:30:47  -7.06  -4.74  -269.717143    2             
iter:   6  15:31:53  -6.85  -4.72  -269.717124    2             
iter:   7  15:32:59  -8.18  -4.95  -269.717121    2             

Converged after 7 iterations.

Dipole moment: (45.241750, -4.998613, 0.166447) |e|*Ang

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

Kinetic:       -613.452411
Potential:     +459.513506
External:        +0.000000
XC:            -126.487744
Entropy (-ST):   -0.521892
Local:          +10.970474
--------------------------
Free energy:   -269.978067
Extrapolated:  -269.717121

Fermi level: -2.18770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45965    0.23454
  0   296     -2.42082    0.22786
  0   297     -2.27295    0.17527
  0   298     -1.92784    0.01731

  1   295     -2.51816    0.24115
  1   296     -2.48042    0.23729
  1   297     -2.37227    0.21590
  1   298     -2.28589    0.18187



Forces in eV/Ang:
  0 Cu    0.00352   -0.01024    0.03017
  1 Cu    0.00197   -0.00203    0.05208
  2 Cu    0.00581   -0.00002    0.04449
  3 Cu   -0.00319    0.00087    0.04322
  4 Cu    0.01250   -0.00788   -0.02262
  5 Cu   -0.00645    0.00668    0.00564
  6 Cu   -0.02385   -0.02122   -0.04514
  7 Cu    0.00293   -0.02157   -0.03821
  8 Cu    0.00026   -0.00155    0.00150
  9 Cu    0.00122   -0.00151   -0.00382
 10 Cu    0.00991   -0.00210   -0.00273
 11 Cu    0.00685   -0.00169    0.00443
 12 Cu    0.02540   -0.03954    0.04547
 13 Cu    0.00998   -0.01236    0.00466
 14 Cu    0.00678   -0.00374   -0.01033
 15 Cu    0.02327   -0.00730   -0.01534
 16 Cu   -0.00514    0.00311    0.05240
 17 Cu    0.00385   -0.00137    0.03981
 18 Cu    0.00285    0.01298    0.02803
 19 Cu   -0.01456    0.00112    0.04607
 20 Cu   -0.01116   -0.04076   -0.00361
 21 Cu    0.00675   -0.01751   -0.00909
 22 Cu   -0.01414    0.00616   -0.06122
 23 Cu    0.00243   -0.00215   -0.00327
 24 Cu    0.00084   -0.00511   -0.00474
 25 Cu    0.00197   -0.01220    0.01045
 26 Cu    0.00061   -0.00282   -0.00442
 27 Cu    0.00351   -0.00805   -0.00917
 28 Cu    0.00305   -0.01972   -0.01905
 29 Cu    0.00751   -0.01747   -0.00521
 30 Cu   -0.00749    0.00042    0.05132
 31 Cu    0.00168   -0.00051    0.04038
 32 Cu    0.00372   -0.00773   -0.06849
 33 Cu    0.00950   -0.02149   -0.08857
 34 Cu    0.00076   -0.00446   -0.00905
 35 Cu    0.00282    0.00142   -0.01039
 36 Cu    0.01617   -0.00184   -0.01455
 37 Cu    0.02721   -0.02877   -0.05285
 38 Cu    0.00460    0.00391    0.04553
 39 Cu    0.01222    0.00148    0.05269
 40 Cu   -0.00659   -0.00859   -0.05059
 41 Cu    0.01276   -0.01609   -0.05439
 42 Cu    0.00545   -0.00628   -0.03273
 43 Cu    0.00098   -0.00070   -0.00058
 44 Cu    0.00552   -0.00429   -0.00733
 45 Cu    0.00563   -0.00961   -0.01179
 46 Cu    0.00578   -0.00395   -0.00719
 47 Cu    0.00896   -0.01517   -0.01870
 48 H     0.02069    0.06501    0.12123
 49 H    -0.21820    0.24458   -0.44601
 50 H     0.10141    0.05086    0.15373
 51 H    -0.01155    0.00407    0.00061
 52 H    -0.00362   -0.00560    0.00322
 53 H    -0.02255   -0.02723    0.03701
 54 H    -0.01070   -0.01079    0.01339
 55 H    -0.04082   -0.01329   -0.00390
 56 H    -0.03365   -0.01481    0.00430
 57 H     0.00544   -0.01407    0.00125
 58 H    -0.00006   -0.00547    0.00832
 59 H    -0.00287   -0.00458    0.01089
 60 H    -0.01037   -0.01294   -0.00347
 61 H     0.00216   -0.00388    0.00150
 62 H     0.01247   -0.01225    0.00454
 63 H    -0.01615    0.01046    0.01135
 64 H    -0.00185   -0.00405    0.00691
 65 H    -0.00225   -0.00287    0.00338
 66 O     0.08946    0.11111    0.30296
 67 O    -0.01661    0.02217    0.00263
 68 O     0.02970   -0.01993   -0.00388
 69 O    -0.08770    0.00348    0.05151
 70 O     0.00704   -0.01044    0.00344
 71 O    -0.00811   -0.01802    0.00008
 72 O    -0.00442   -0.00236    0.00424
 73 O    -0.00258   -0.00405    0.00287

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154370    1.469590   14.199330    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445151    3.682912   14.185713    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742494    1.467422   14.199239    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026118    3.682823   14.205476    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315884    4.379562   16.362602    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022922    2.178746   16.333258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730284    4.415311   16.271437    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460135    2.180572   16.289815    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734370    5.918481   14.193011    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019892    8.135583   14.194573    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301523    5.895940   14.210839    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582482    8.143735   14.185848    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588758    6.635652   16.276568    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297406    8.844159   16.303528    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021657    6.626873   16.310562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303433    1.457872   14.198386    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585218    3.687371   14.183043    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169821    4.414137   16.263325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586898    2.185337   16.318180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162249    5.914427   14.187466    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448354    8.137124   14.181117    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728842    8.858765   16.273568    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444645    6.636406   16.297298    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160762    8.855871   16.259922    ( 0.0000,  0.0000,  0.0000)
  48 H      0.322622    1.798553   19.601291    ( 0.0000,  0.0000,  0.0000)
  49 H      7.159490    2.732617   17.744401    ( 0.0000,  0.0000,  0.0000)
  50 H      6.593495    2.486862   19.959507    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020052    4.615329   19.658111    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191545    4.496373   18.584624    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745652    3.991207   19.637731    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382174    4.918217   18.523290    ( 0.0000,  0.0000,  0.0000)
  55 H      4.749204    1.502377   20.271444    ( 0.0000,  0.0000,  0.0000)
  56 H      4.675568    3.086276   20.298586    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360797    6.178068   19.670098    ( 0.0000,  0.0000,  0.0000)
  58 H      7.356098    7.075148   18.564742    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099524    6.826877   20.112261    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024927    9.008272   19.662957    ( 0.0000,  0.0000,  0.0000)
  61 H      4.191620    8.949087   18.577957    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799569    8.467318   19.696410    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380169    9.327697   18.523143    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663692    5.895880   20.071358    ( 0.0000,  0.0000,  0.0000)
  65 H      4.601284    7.619592   20.080415    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522427    2.659462   19.535568    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035338    4.562033   19.577473    ( 0.0000,  0.0000,  0.0000)
  68 O      1.355838    0.390737   19.531613    ( 0.0000,  0.0000,  0.0000)
  69 O      5.195975    2.309658   20.651936    ( 0.0000,  0.0000,  0.0000)
  70 O      7.491016    7.022418   19.565948    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038224    8.906954   19.573380    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323231    4.844769   19.528011    ( 0.0000,  0.0000,  0.0000)
  73 O      5.104196    6.766665   20.458867    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:35:51  -5.76   +inf  -269.717368    2             
iter:   2  15:36:57  -5.96  -3.92  -269.717360    2             
iter:   3  15:38:03  -6.74  -4.04  -269.717089    2             
iter:   4  15:39:09  -6.75  -4.45  -269.717047    2             
iter:   5  15:40:15  -7.31  -4.71  -269.717067    2             
iter:   6  15:41:21  -7.60  -4.62  -269.717056    2             

Converged after 6 iterations.

Dipole moment: (45.242131, -4.995946, 0.165930) |e|*Ang

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

Kinetic:       -613.353512
Potential:     +459.423226
External:        +0.000000
XC:            -126.496048
Entropy (-ST):   -0.521882
Local:          +10.970220
--------------------------
Free energy:   -269.977997
Extrapolated:  -269.717056

Fermi level: -2.18777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45969    0.23454
  0   296     -2.42089    0.22786
  0   297     -2.27303    0.17528
  0   298     -1.92792    0.01731

  1   295     -2.51822    0.24115
  1   296     -2.48045    0.23729
  1   297     -2.37238    0.21592
  1   298     -2.28597    0.18188



Forces in eV/Ang:
  0 Cu    0.00347   -0.01035    0.03143
  1 Cu    0.00187   -0.00209    0.05302
  2 Cu    0.00590   -0.00009    0.04581
  3 Cu   -0.00316    0.00083    0.04445
  4 Cu    0.01217   -0.00769   -0.02231
  5 Cu   -0.00645    0.00619    0.00580
  6 Cu   -0.02398   -0.02117   -0.04522
  7 Cu    0.00276   -0.02198   -0.03798
  8 Cu    0.00010   -0.00137    0.00080
  9 Cu    0.00123   -0.00123   -0.00487
 10 Cu    0.00986   -0.00194   -0.00354
 11 Cu    0.00680   -0.00168    0.00422
 12 Cu    0.02468   -0.04002    0.04577
 13 Cu    0.01030   -0.01238    0.00586
 14 Cu    0.00725   -0.00377   -0.00962
 15 Cu    0.02363   -0.00690   -0.01549
 16 Cu   -0.00521    0.00321    0.05349
 17 Cu    0.00388   -0.00129    0.04122
 18 Cu    0.00279    0.01308    0.02927
 19 Cu   -0.01464    0.00117    0.04737
 20 Cu   -0.01114   -0.04077   -0.00315
 21 Cu    0.00645   -0.01709   -0.00864
 22 Cu   -0.01381    0.00672   -0.06087
 23 Cu    0.00219   -0.00206   -0.00433
 24 Cu    0.00083   -0.00525   -0.00571
 25 Cu    0.00200   -0.01238    0.00966
 26 Cu    0.00060   -0.00303   -0.00568
 27 Cu    0.00335   -0.00784   -0.00961
 28 Cu    0.00265   -0.01922   -0.01818
 29 Cu    0.00733   -0.01762   -0.00496
 30 Cu   -0.00753    0.00033    0.05242
 31 Cu    0.00176   -0.00060    0.04136
 32 Cu    0.00393   -0.00818   -0.06845
 33 Cu    0.01000   -0.02136   -0.08831
 34 Cu    0.00082   -0.00427   -0.00883
 35 Cu    0.00286    0.00140   -0.01029
 36 Cu    0.01637   -0.00175   -0.01513
 37 Cu    0.02631   -0.02921   -0.05190
 38 Cu    0.00473    0.00401    0.04686
 39 Cu    0.01227    0.00151    0.05407
 40 Cu   -0.00635   -0.00879   -0.04980
 41 Cu    0.01257   -0.01629   -0.05381
 42 Cu    0.00546   -0.00605   -0.03202
 43 Cu    0.00106   -0.00065   -0.00173
 44 Cu    0.00529   -0.00437   -0.00869
 45 Cu    0.00632   -0.00951   -0.01152
 46 Cu    0.00608   -0.00424   -0.00787
 47 Cu    0.00840   -0.01515   -0.01908
 48 H     0.01862    0.06926    0.11893
 49 H    -0.21764    0.24443   -0.44511
 50 H     0.09942    0.05044    0.15424
 51 H    -0.01351    0.00317    0.00032
 52 H    -0.00503   -0.00504    0.00861
 53 H    -0.02221   -0.02635    0.03724
 54 H    -0.01000   -0.01084    0.01543
 55 H    -0.03155    0.00423    0.00585
 56 H    -0.04471   -0.00176   -0.00005
 57 H     0.00669   -0.01573    0.00154
 58 H     0.00020   -0.00540    0.00948
 59 H    -0.00341   -0.00415    0.01182
 60 H    -0.01157   -0.01185   -0.00302
 61 H     0.00161   -0.00427    0.00197
 62 H     0.01346   -0.01103    0.00434
 63 H    -0.01666    0.01119    0.00970
 64 H    -0.00254   -0.00517    0.00644
 65 H    -0.00178   -0.00379    0.00353
 66 O     0.09523    0.10517    0.30023
 67 O    -0.01461    0.02561   -0.00538
 68 O     0.02680   -0.02064   -0.00065
 69 O    -0.08907   -0.03341    0.05227
 70 O     0.00617   -0.00792    0.00243
 71 O    -0.00463   -0.01689   -0.00027
 72 O    -0.00465   -0.00228    0.00308
 73 O    -0.00140   -0.00219    0.00247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154426    1.469515   14.199271    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445167    3.682915   14.185778    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742477    1.467325   14.199176    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026121    3.682865   14.205415    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315871    4.379524   16.362520    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022880    2.178714   16.332963    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730333    4.415308   16.271559    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460147    2.180486   16.289827    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734395    5.918452   14.193075    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019912    8.135537   14.194620    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301546    5.895999   14.210837    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582534    8.143708   14.185865    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588784    6.635650   16.276556    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297484    8.844247   16.303527    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021703    6.626833   16.310674    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303476    1.457836   14.198286    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585247    3.687407   14.182906    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169779    4.414033   16.263454    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586874    2.185309   16.318098    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162312    5.914389   14.187540    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448434    8.137005   14.181183    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728894    8.858719   16.273673    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444669    6.636304   16.297480    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160786    8.855858   16.259917    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323361    1.798865   19.602146    ( 0.0000,  0.0000,  0.0000)
  49 H      7.161071    2.733269   17.744449    ( 0.0000,  0.0000,  0.0000)
  50 H      6.594085    2.486974   19.959742    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020437    4.614349   19.658252    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191746    4.494908   18.584638    ( 0.0000,  0.0000,  0.0000)
  53 H      0.745861    3.991341   19.637649    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382194    4.918590   18.523286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.750217    1.502011   20.270496    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676936    3.085961   20.297605    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360542    6.178154   19.670050    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355869    7.075161   18.564573    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099284    6.826585   20.111877    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024941    9.007926   19.662912    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192008    8.949193   18.578071    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799510    8.467256   19.696466    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380333    9.327473   18.523186    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663659    5.895484   20.071309    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600978    7.619271   20.080296    ( 0.0000,  0.0000,  0.0000)
  66 O      7.522875    2.659662   19.535664    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035503    4.560774   19.577571    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356067    0.390591   19.531609    ( 0.0000,  0.0000,  0.0000)
  69 O      5.196633    2.309106   20.651807    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490737    7.022412   19.565870    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038300    8.906853   19.573611    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323365    4.844932   19.528014    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103950    6.766312   20.458686    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:45:20  -5.69   +inf  -269.717094    2             
iter:   2  15:46:26  -6.29  -4.01  -269.717117    2             
iter:   3  15:47:32  -6.83  -4.24  -269.716987    2             
iter:   4  15:48:38  -6.34  -4.29  -269.716989    2             
iter:   5  15:49:44  -7.48  -4.57  -269.716970    2             

Converged after 5 iterations.

Dipole moment: (45.242012, -4.994229, 0.164237) |e|*Ang

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

Kinetic:       -613.373737
Potential:     +459.437737
External:        +0.000000
XC:            -126.491680
Entropy (-ST):   -0.521871
Local:          +10.971645
--------------------------
Free energy:   -269.977906
Extrapolated:  -269.716970

Fermi level: -2.18814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46000    0.23453
  0   296     -2.42126    0.22786
  0   297     -2.27343    0.17529
  0   298     -1.92833    0.01731

  1   295     -2.51865    0.24115
  1   296     -2.48087    0.23729
  1   297     -2.37301    0.21599
  1   298     -2.28637    0.18189



Forces in eV/Ang:
  0 Cu    0.00339   -0.01048    0.03326
  1 Cu    0.00189   -0.00212    0.05503
  2 Cu    0.00597   -0.00009    0.04778
  3 Cu   -0.00324    0.00078    0.04683
  4 Cu    0.01212   -0.00787   -0.02110
  5 Cu   -0.00654    0.00621    0.00654
  6 Cu   -0.02360   -0.02121   -0.04387
  7 Cu    0.00282   -0.02170   -0.03657
  8 Cu   -0.00019   -0.00098    0.00264
  9 Cu    0.00153   -0.00184   -0.00329
 10 Cu    0.01023   -0.00144   -0.00058
 11 Cu    0.00719   -0.00242    0.00668
 12 Cu    0.02541   -0.03852    0.04809
 13 Cu    0.00730   -0.01299    0.00793
 14 Cu    0.00724   -0.00462   -0.00781
 15 Cu    0.02358   -0.00674   -0.01120
 16 Cu   -0.00510    0.00328    0.05554
 17 Cu    0.00389   -0.00135    0.04292
 18 Cu    0.00280    0.01324    0.03141
 19 Cu   -0.01466    0.00125    0.04895
 20 Cu   -0.01110   -0.04068   -0.00204
 21 Cu    0.00665   -0.01728   -0.00729
 22 Cu   -0.01368    0.00628   -0.05975
 23 Cu    0.00263   -0.00241   -0.00209
 24 Cu    0.00098   -0.00447   -0.00327
 25 Cu    0.00186   -0.01312    0.01177
 26 Cu    0.00015   -0.00266   -0.00352
 27 Cu    0.00285   -0.00788   -0.00521
 28 Cu    0.00158   -0.02074   -0.01546
 29 Cu    0.00743   -0.01653   -0.00207
 30 Cu   -0.00751    0.00030    0.05412
 31 Cu    0.00181   -0.00058    0.04386
 32 Cu    0.00400   -0.00760   -0.06731
 33 Cu    0.00969   -0.02143   -0.08700
 34 Cu    0.00031   -0.00369   -0.00644
 35 Cu    0.00215    0.00082   -0.00759
 36 Cu    0.01548   -0.00277   -0.01131
 37 Cu    0.02858   -0.02881   -0.05098
 38 Cu    0.00461    0.00410    0.04934
 39 Cu    0.01227    0.00160    0.05603
 40 Cu   -0.00610   -0.00895   -0.04871
 41 Cu    0.01245   -0.01638   -0.05246
 42 Cu    0.00527   -0.00622   -0.03091
 43 Cu    0.00039   -0.00097   -0.00009
 44 Cu    0.00503   -0.00312   -0.00649
 45 Cu    0.00624   -0.00920   -0.00695
 46 Cu    0.00619   -0.00283   -0.00510
 47 Cu    0.00904   -0.01518   -0.01459
 48 H     0.01912    0.07306    0.11957
 49 H    -0.21568    0.24558   -0.44384
 50 H     0.09752    0.05033    0.15607
 51 H    -0.01916   -0.00083    0.00103
 52 H    -0.00565   -0.00995    0.01170
 53 H    -0.02280   -0.02692    0.03756
 54 H    -0.00968   -0.01008    0.01628
 55 H    -0.02887    0.00308    0.00402
 56 H    -0.04127   -0.00454   -0.00101
 57 H     0.00698   -0.01699    0.00165
 58 H     0.00011   -0.00575    0.01186
 59 H    -0.00418   -0.00458    0.01175
 60 H    -0.01156   -0.01196   -0.00284
 61 H     0.00080   -0.00485    0.00814
 62 H     0.01591   -0.00820    0.00359
 63 H    -0.01601    0.01108    0.00823
 64 H    -0.00209   -0.00509    0.00683
 65 H    -0.00229   -0.00435    0.00305
 66 O     0.10172    0.11154    0.31018
 67 O    -0.01424   -0.00515   -0.00537
 68 O     0.02877   -0.02424   -0.00117
 69 O    -0.06649   -0.02432    0.02966
 70 O     0.00293   -0.01061    0.00154
 71 O    -0.00090   -0.02128   -0.00848
 72 O    -0.00550   -0.00052    0.00110
 73 O    -0.00290   -0.00704   -0.00159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154469    1.469439   14.199242    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445197    3.682915   14.185847    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742475    1.467218   14.199144    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026138    3.682903   14.205394    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315865    4.379505   16.362502    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022775    2.178654   16.332691    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730396    4.415290   16.271759    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460167    2.180398   16.289938    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734434    5.918413   14.193168    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019942    8.135496   14.194703    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301571    5.896039   14.210870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582577    8.143671   14.185901    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588806    6.635651   16.276626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297563    8.844320   16.303570    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021761    6.626790   16.310860    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303524    1.457812   14.198236    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585261    3.687430   14.182831    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169737    4.413902   16.263666    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586904    2.185254   16.318119    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162371    5.914346   14.187639    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448525    8.136895   14.181274    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728957    8.858663   16.273872    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444705    6.636208   16.297737    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160819    8.855845   16.259991    ( 0.0000,  0.0000,  0.0000)
  48 H      0.324285    1.799327   19.602893    ( 0.0000,  0.0000,  0.0000)
  49 H      7.162793    2.734065   17.744546    ( 0.0000,  0.0000,  0.0000)
  50 H      6.594828    2.487103   19.959967    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020794    4.612994   19.658395    ( 0.0000,  0.0000,  0.0000)
  52 H      4.191939    4.493064   18.584704    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746104    3.991517   19.637536    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382272    4.919058   18.523324    ( 0.0000,  0.0000,  0.0000)
  55 H      4.751547    1.501717   20.269613    ( 0.0000,  0.0000,  0.0000)
  56 H      4.678373    3.085648   20.296585    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360244    6.178211   19.669993    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355623    7.075179   18.564409    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098996    6.826256   20.111465    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024982    9.007551   19.662892    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192434    8.949293   18.578241    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799522    8.467177   19.696527    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380524    9.327250   18.523243    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663643    5.895010   20.071248    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600617    7.618844   20.080127    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523600    2.660013   19.535896    ( 0.0000,  0.0000,  0.0000)
  67 O      4.035644    4.558799   19.577609    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356344    0.390392   19.531638    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197781    2.308182   20.651417    ( 0.0000,  0.0000,  0.0000)
  70 O      7.490373    7.022364   19.565775    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038513    8.906679   19.573782    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323498    4.845133   19.527979    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103639    6.765809   20.458401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  15:54:49  -4.80   +inf  -269.725151    2             
iter:   2  15:55:55  -4.49  -3.24  -269.723373    2             
iter:   3  15:57:01  -5.35  -3.36  -269.716933    2             
iter:   4  15:58:07  -5.83  -4.13  -269.716852    2             
iter:   5  15:59:13  -6.67  -4.59  -269.716909    2             
iter:   6  16:00:19  -6.17  -4.30  -269.716840    2             
iter:   7  16:01:25  -8.00  -4.78  -269.716833    2             

Converged after 7 iterations.

Dipole moment: (45.238808, -4.985761, 0.165124) |e|*Ang

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

Kinetic:       -613.446932
Potential:     +459.501445
External:        +0.000000
XC:            -126.482946
Entropy (-ST):   -0.521869
Local:          +10.972535
--------------------------
Free energy:   -269.977767
Extrapolated:  -269.716833

Fermi level: -2.18829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46019    0.23453
  0   296     -2.42148    0.22787
  0   297     -2.27363    0.17532
  0   298     -1.92841    0.01730

  1   295     -2.51878    0.24115
  1   296     -2.48100    0.23729
  1   297     -2.37298    0.21594
  1   298     -2.28650    0.18188



Forces in eV/Ang:
  0 Cu    0.00361   -0.01013    0.03110
  1 Cu    0.00205   -0.00186    0.05278
  2 Cu    0.00575   -0.00005    0.04547
  3 Cu   -0.00312    0.00102    0.04354
  4 Cu    0.01265   -0.00786   -0.02134
  5 Cu   -0.00650    0.00594    0.00631
  6 Cu   -0.02425   -0.02129   -0.04503
  7 Cu    0.00322   -0.02193   -0.03776
  8 Cu    0.00024   -0.00035    0.00211
  9 Cu    0.00076   -0.00235   -0.00302
 10 Cu    0.00914   -0.00095   -0.00211
 11 Cu    0.00697   -0.00264    0.00542
 12 Cu    0.02568   -0.04025    0.04527
 13 Cu    0.00998   -0.01231    0.00576
 14 Cu    0.00676   -0.00412   -0.01247
 15 Cu    0.02351   -0.00688   -0.01749
 16 Cu   -0.00528    0.00306    0.05331
 17 Cu    0.00387   -0.00143    0.04102
 18 Cu    0.00285    0.01292    0.02845
 19 Cu   -0.01453    0.00097    0.04746
 20 Cu   -0.01093   -0.04051   -0.00284
 21 Cu    0.00707   -0.01730   -0.00816
 22 Cu   -0.01439    0.00685   -0.06036
 23 Cu    0.00216   -0.00223   -0.00257
 24 Cu    0.00086   -0.00508   -0.00447
 25 Cu    0.00221   -0.01299    0.01063
 26 Cu    0.00093   -0.00275   -0.00498
 27 Cu    0.00359   -0.00790   -0.00916
 28 Cu    0.00147   -0.02051   -0.01792
 29 Cu    0.00704   -0.01642   -0.00501
 30 Cu   -0.00752    0.00051    0.05269
 31 Cu    0.00155   -0.00043    0.04084
 32 Cu    0.00362   -0.00829   -0.06793
 33 Cu    0.00984   -0.02170   -0.08704
 34 Cu    0.00116   -0.00320   -0.00725
 35 Cu    0.00316    0.00039   -0.00766
 36 Cu    0.01558   -0.00202   -0.01770
 37 Cu    0.02647   -0.02837   -0.05476
 38 Cu    0.00473    0.00397    0.04569
 39 Cu    0.01218    0.00132    0.05312
 40 Cu   -0.00679   -0.00853   -0.04887
 41 Cu    0.01307   -0.01612   -0.05323
 42 Cu    0.00561   -0.00633   -0.03111
 43 Cu    0.00066   -0.00108    0.00008
 44 Cu    0.00448   -0.00339   -0.00686
 45 Cu    0.00610   -0.01022   -0.01074
 46 Cu    0.00607   -0.00310   -0.00882
 47 Cu    0.00929   -0.01598   -0.01902
 48 H     0.01633    0.07320    0.11457
 49 H    -0.21653    0.24477   -0.44376
 50 H     0.09504    0.04824    0.15577
 51 H    -0.02545    0.00192   -0.00018
 52 H    -0.00671   -0.00473    0.01059
 53 H    -0.02471   -0.02838    0.03778
 54 H    -0.00873   -0.01080    0.01486
 55 H    -0.03957   -0.00931    0.00346
 56 H    -0.03708   -0.02032    0.01241
 57 H     0.00898   -0.01860    0.00184
 58 H     0.00122   -0.00557    0.01364
 59 H    -0.00338   -0.00401    0.01332
 60 H    -0.00686   -0.01032   -0.00319
 61 H    -0.00109   -0.00613    0.00942
 62 H     0.01713   -0.00618    0.00340
 63 H    -0.01706    0.01221    0.00718
 64 H    -0.00342   -0.00704    0.00553
 65 H    -0.00264   -0.00271    0.00231
 66 O     0.10180    0.10060    0.29876
 67 O    -0.00024    0.02526   -0.00898
 68 O     0.02238   -0.02598    0.00340
 69 O    -0.09303    0.00501    0.05244
 70 O     0.00447   -0.00425   -0.00216
 71 O    -0.00847   -0.02029   -0.01297
 72 O    -0.00267    0.00180    0.00430
 73 O     0.00116   -0.00270    0.00336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154505    1.469380   14.199247    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445229    3.682899   14.185928    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742470    1.467109   14.199117    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026170    3.682926   14.205393    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315883    4.379466   16.362504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022659    2.178570   16.332406    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730468    4.415264   16.271943    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460201    2.180303   16.290020    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734479    5.918365   14.193288    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019983    8.135450   14.194804    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301612    5.896051   14.210921    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582627    8.143618   14.185922    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588841    6.635653   16.276709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297643    8.844375   16.303606    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021829    6.626744   16.311070    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303606    1.457822   14.198238    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585284    3.687421   14.182847    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169701    4.413757   16.263821    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586957    2.185173   16.318191    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162430    5.914292   14.187775    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448615    8.136792   14.181391    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729031    8.858568   16.274101    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444755    6.636116   16.298000    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160871    8.855810   16.260059    ( 0.0000,  0.0000,  0.0000)
  48 H      0.325395    1.800007   19.603302    ( 0.0000,  0.0000,  0.0000)
  49 H      7.164597    2.735036   17.744699    ( 0.0000,  0.0000,  0.0000)
  50 H      6.595728    2.487195   19.960164    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020943    4.611160   19.658510    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192093    4.490789   18.584816    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746345    3.991711   19.637370    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382463    4.919650   18.523384    ( 0.0000,  0.0000,  0.0000)
  55 H      4.753053    1.501186   20.268850    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680015    3.084918   20.295915    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359933    6.178181   19.669930    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355387    7.075211   18.564298    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098662    6.825885   20.111054    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025189    9.007176   19.662905    ( 0.0000,  0.0000,  0.0000)
  61 H      4.192868    8.949356   18.578528    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799677    8.467125   19.696592    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380740    9.327050   18.523291    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663625    5.894374   20.071138    ( 0.0000,  0.0000,  0.0000)
  65 H      4.600169    7.618309   20.079863    ( 0.0000,  0.0000,  0.0000)
  66 O      7.524724    2.660312   19.536014    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036108    4.556518   19.577484    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356537    0.390068   19.531836    ( 0.0000,  0.0000,  0.0000)
  69 O      5.198986    2.307496   20.651252    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489929    7.022413   19.565569    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038727    8.906420   19.573753    ( 0.0000,  0.0000,  0.0000)
  72 O      1.323708    4.845452   19.527972    ( 0.0000,  0.0000,  0.0000)
  73 O      5.103341    6.765198   20.458092    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:04:18  -5.25   +inf  -269.718183    2             
iter:   2  16:05:24  -5.22  -3.58  -269.718002    2             
iter:   3  16:06:30  -6.08  -3.70  -269.716735    2             
iter:   4  16:07:36  -6.16  -4.29  -269.716717    2             
iter:   5  16:08:42  -6.97  -4.55  -269.716712    2             
iter:   6  16:09:49  -7.18  -4.46  -269.716671    2             
iter:   7  16:10:55  -6.75  -4.74  -269.716691    2             
iter:   8  16:12:01  -8.06  -5.05  -269.716694    2             

Converged after 8 iterations.

Dipole moment: (45.231450, -4.969768, 0.166473) |e|*Ang

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

Kinetic:       -613.710160
Potential:     +459.738539
External:        +0.000000
XC:            -126.458101
Entropy (-ST):   -0.521850
Local:          +10.973953
--------------------------
Free energy:   -269.977619
Extrapolated:  -269.716694

Fermi level: -2.18843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46031    0.23453
  0   296     -2.42158    0.22786
  0   297     -2.27374    0.17531
  0   298     -1.92853    0.01730

  1   295     -2.51890    0.24115
  1   296     -2.48110    0.23729
  1   297     -2.37283    0.21586
  1   298     -2.28662    0.18187



Forces in eV/Ang:
  0 Cu    0.00333   -0.01004    0.02818
  1 Cu    0.00213   -0.00214    0.05022
  2 Cu    0.00592    0.00032    0.04264
  3 Cu   -0.00337    0.00065    0.04191
  4 Cu    0.01208   -0.00799   -0.02246
  5 Cu   -0.00671    0.00628    0.00499
  6 Cu   -0.02348   -0.02140   -0.04617
  7 Cu    0.00320   -0.02148   -0.03819
  8 Cu    0.00027   -0.00054    0.00053
  9 Cu    0.00092   -0.00264   -0.00521
 10 Cu    0.00964   -0.00115   -0.00337
 11 Cu    0.00708   -0.00285    0.00376
 12 Cu    0.02610   -0.04050    0.04449
 13 Cu    0.00851   -0.01257    0.00428
 14 Cu    0.00612   -0.00515   -0.01426
 15 Cu    0.02420   -0.00746   -0.01723
 16 Cu   -0.00489    0.00289    0.05051
 17 Cu    0.00373   -0.00150    0.03778
 18 Cu    0.00287    0.01287    0.02630
 19 Cu   -0.01440    0.00119    0.04378
 20 Cu   -0.01113   -0.04048   -0.00341
 21 Cu    0.00688   -0.01753   -0.00900
 22 Cu   -0.01353    0.00603   -0.06136
 23 Cu    0.00261   -0.00195   -0.00476
 24 Cu    0.00099   -0.00445   -0.00585
 25 Cu    0.00216   -0.01317    0.00970
 26 Cu    0.00036   -0.00232   -0.00578
 27 Cu    0.00328   -0.00789   -0.01060
 28 Cu    0.00144   -0.02137   -0.02031
 29 Cu    0.00817   -0.01610   -0.00776
 30 Cu   -0.00741    0.00064    0.04898
 31 Cu    0.00170   -0.00050    0.03895
 32 Cu    0.00398   -0.00719   -0.06946
 33 Cu    0.00974   -0.02155   -0.08902
 34 Cu    0.00037   -0.00391   -0.00950
 35 Cu    0.00273    0.00077   -0.01076
 36 Cu    0.01598   -0.00193   -0.01706
 37 Cu    0.02673   -0.02789   -0.05526
 38 Cu    0.00433    0.00369    0.04436
 39 Cu    0.01216    0.00159    0.05096
 40 Cu   -0.00607   -0.00894   -0.04986
 41 Cu    0.01273   -0.01618   -0.05399
 42 Cu    0.00512   -0.00675   -0.03220
 43 Cu    0.00018   -0.00124   -0.00204
 44 Cu    0.00480   -0.00283   -0.00859
 45 Cu    0.00529   -0.00906   -0.01403
 46 Cu    0.00523   -0.00289   -0.01016
 47 Cu    0.00980   -0.01593   -0.01958
 48 H     0.02215    0.06252    0.11396
 49 H    -0.21597    0.24525   -0.44388
 50 H     0.09974    0.04812    0.15377
 51 H    -0.01396    0.00140   -0.00218
 52 H    -0.00559   -0.00504    0.00040
 53 H    -0.02445   -0.02811    0.03778
 54 H    -0.00786   -0.01077    0.01327
 55 H    -0.04058   -0.01126    0.00494
 56 H    -0.04177   -0.01652    0.01285
 57 H     0.00680   -0.01461    0.00121
 58 H     0.00075   -0.00528    0.00948
 59 H    -0.00172   -0.00415    0.01314
 60 H    -0.00750   -0.00925   -0.00348
 61 H    -0.00048   -0.00645   -0.00049
 62 H     0.01299   -0.01184    0.00477
 63 H    -0.01748    0.01208    0.01256
 64 H    -0.00276   -0.00737    0.00508
 65 H    -0.00152   -0.00383    0.00247
 66 O     0.08907    0.10979    0.30459
 67 O    -0.01783    0.02645    0.00293
 68 O     0.02818   -0.01915   -0.00318
 69 O    -0.08682    0.00080    0.05289
 70 O     0.00831   -0.00985    0.00497
 71 O    -0.00888   -0.01977   -0.00149
 72 O    -0.00153    0.00130    0.00675
 73 O    -0.00212   -0.00028    0.00413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154533    1.469336   14.199246    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445270    3.682852   14.185957    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742480    1.466996   14.199060    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026223    3.682926   14.205368    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.315941    4.379395   16.362504    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022503    2.178457   16.332071    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730534    4.415199   16.272050    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460271    2.180186   16.290074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734544    5.918315   14.193374    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020041    8.135417   14.194883    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301667    5.896026   14.210965    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582669    8.143560   14.185902    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588886    6.635654   16.276763    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297723    8.844384   16.303564    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021938    6.626706   16.311224    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303701    1.457849   14.198231    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585303    3.687388   14.182880    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169685    4.413601   16.263924    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587042    2.185084   16.318308    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162478    5.914224   14.187887    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448714    8.136714   14.181484    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729096    8.858464   16.274265    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444798    6.636035   16.298228    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160961    8.855752   16.260105    ( 0.0000,  0.0000,  0.0000)
  48 H      0.326858    1.800624   19.603279    ( 0.0000,  0.0000,  0.0000)
  49 H      7.166414    2.736189   17.744910    ( 0.0000,  0.0000,  0.0000)
  50 H      6.596926    2.487235   19.960266    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021186    4.608777   19.658537    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192241    4.488009   18.584708    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746593    3.991935   19.637132    ( 0.0000,  0.0000,  0.0000)
  54 H      1.382809    4.920387   18.523421    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754736    1.500320   20.268291    ( 0.0000,  0.0000,  0.0000)
  56 H      4.681777    3.083811   20.295689    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359547    6.178160   19.669842    ( 0.0000,  0.0000,  0.0000)
  58 H      7.355154    7.075268   18.564135    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098331    6.825461   20.110635    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025557    9.006829   19.662948    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193331    8.949381   18.578670    ( 0.0000,  0.0000,  0.0000)
  62 H      0.799880    8.466943   19.696701    ( 0.0000,  0.0000,  0.0000)
  63 H      1.380993    9.326858   18.523482    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663629    5.893552   20.070965    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599659    7.617623   20.079496    ( 0.0000,  0.0000,  0.0000)
  66 O      7.525911    2.660819   19.536133    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036424    4.553880   19.577519    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356810    0.389802   19.532027    ( 0.0000,  0.0000,  0.0000)
  69 O      5.200480    2.306974   20.651346    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489502    7.022409   19.565443    ( 0.0000,  0.0000,  0.0000)
  71 O      4.038937    8.906082   19.573835    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324034    4.845883   19.528060    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102965    6.764530   20.457773    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:13:47  -5.20   +inf  -269.717028    2             
iter:   2  16:14:53  -6.02  -3.92  -269.716714    2             
iter:   3  16:16:00  -6.67  -4.05  -269.716584    2             
iter:   4  16:17:06  -5.63  -4.30  -269.716625    2             
iter:   5  16:18:12  -6.93  -4.49  -269.716590    2             
iter:   6  16:19:18  -6.68  -4.57  -269.716533    2             
iter:   7  16:20:24  -6.62  -4.76  -269.716518    2             
iter:   8  16:21:30  -7.92  -4.92  -269.716517    2             

Converged after 8 iterations.

Dipole moment: (45.223136, -4.942514, 0.165693) |e|*Ang

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

Kinetic:       -613.605312
Potential:     +459.639927
External:        +0.000000
XC:            -126.464221
Entropy (-ST):   -0.521852
Local:          +10.974014
--------------------------
Free energy:   -269.977443
Extrapolated:  -269.716517

Fermi level: -2.18853

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46039    0.23453
  0   296     -2.42175    0.22788
  0   297     -2.27390    0.17534
  0   298     -1.92863    0.01730

  1   295     -2.51900    0.24115
  1   296     -2.48120    0.23729
  1   297     -2.37309    0.21590
  1   298     -2.28674    0.18188



Forces in eV/Ang:
  0 Cu    0.00367   -0.00975    0.02948
  1 Cu    0.00217   -0.00170    0.05108
  2 Cu    0.00567    0.00025    0.04373
  3 Cu   -0.00309    0.00110    0.04162
  4 Cu    0.01291   -0.00802   -0.02133
  5 Cu   -0.00659    0.00581    0.00639
  6 Cu   -0.02425   -0.02143   -0.04560
  7 Cu    0.00366   -0.02184   -0.03772
  8 Cu    0.00052   -0.00048    0.00162
  9 Cu    0.00055   -0.00272   -0.00321
 10 Cu    0.00872   -0.00059   -0.00298
 11 Cu    0.00667   -0.00302    0.00465
 12 Cu    0.02610   -0.04105    0.04488
 13 Cu    0.01049   -0.01211    0.00526
 14 Cu    0.00589   -0.00371   -0.01377
 15 Cu    0.02302   -0.00680   -0.01943
 16 Cu   -0.00527    0.00275    0.05164
 17 Cu    0.00376   -0.00161    0.03926
 18 Cu    0.00292    0.01259    0.02641
 19 Cu   -0.01435    0.00079    0.04587
 20 Cu   -0.01096   -0.04033   -0.00270
 21 Cu    0.00735   -0.01749   -0.00815
 22 Cu   -0.01451    0.00668   -0.06006
 23 Cu    0.00200   -0.00188   -0.00326
 24 Cu    0.00074   -0.00498   -0.00590
 25 Cu    0.00207   -0.01291    0.00980
 26 Cu    0.00123   -0.00206   -0.00533
 27 Cu    0.00421   -0.00804   -0.01068
 28 Cu    0.00130   -0.02078   -0.01900
 29 Cu    0.00649   -0.01653   -0.00658
 30 Cu   -0.00751    0.00082    0.05116
 31 Cu    0.00138   -0.00028    0.03901
 32 Cu    0.00346   -0.00811   -0.06819
 33 Cu    0.00975   -0.02191   -0.08677
 34 Cu    0.00097   -0.00371   -0.00806
 35 Cu    0.00343    0.00024   -0.00904
 36 Cu    0.01595   -0.00156   -0.01738
 37 Cu    0.02548   -0.02761   -0.05628
 38 Cu    0.00466    0.00369    0.04372
 39 Cu    0.01213    0.00116    0.05111
 40 Cu   -0.00675   -0.00848   -0.04837
 41 Cu    0.01338   -0.01594   -0.05274
 42 Cu    0.00571   -0.00659   -0.03048
 43 Cu    0.00066   -0.00097   -0.00067
 44 Cu    0.00381   -0.00292   -0.00778
 45 Cu    0.00567   -0.01007   -0.01404
 46 Cu    0.00581   -0.00363   -0.01044
 47 Cu    0.00913   -0.01606   -0.02048
 48 H     0.02182    0.06300    0.11367
 49 H    -0.21478    0.24534   -0.44491
 50 H     0.10041    0.04798    0.15439
 51 H    -0.00995    0.00102   -0.00249
 52 H    -0.00618   -0.00614    0.00571
 53 H    -0.02223   -0.02470    0.03786
 54 H    -0.00694   -0.01027    0.01673
 55 H    -0.03200    0.00157    0.01334
 56 H    -0.05253   -0.00112    0.00746
 57 H     0.00702   -0.01390    0.00137
 58 H     0.00049   -0.00508    0.00975
 59 H    -0.00169   -0.00442    0.01318
 60 H    -0.01247   -0.00808   -0.00289
 61 H    -0.00075   -0.00704   -0.00140
 62 H     0.01172   -0.01260    0.00547
 63 H    -0.01747    0.01175    0.01301
 64 H    -0.00228   -0.00693    0.00528
 65 H    -0.00113   -0.00462    0.00241
 66 O     0.08966    0.10836    0.30397
 67 O    -0.02174    0.02443   -0.00326
 68 O     0.02810   -0.01780   -0.00393
 69 O    -0.08127   -0.03207    0.04967
 70 O     0.00863   -0.01036    0.00511
 71 O    -0.00243   -0.01819   -0.00166
 72 O    -0.00335   -0.00093    0.00354
 73 O    -0.00380   -0.00248    0.00194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154560    1.469312   14.199277    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445311    3.682766   14.185985    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742483    1.466897   14.198979    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026288    3.682889   14.205341    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316054    4.379266   16.362515    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022381    2.178326   16.331721    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730587    4.415135   16.272074    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460352    2.180065   16.290009    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734613    5.918266   14.193469    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020114    8.135381   14.194928    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301738    5.895963   14.211005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582736    8.143508   14.185845    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588976    6.635647   16.276774    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297802    8.844352   16.303467    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022044    6.626660   16.311344    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303831    1.457900   14.198261    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585344    3.687307   14.182991    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169700    4.413451   16.263942    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587121    2.184992   16.318434    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162528    5.914149   14.188013    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448788    8.136664   14.181570    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729168    8.858316   16.274344    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444854    6.635943   16.298399    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161075    8.855661   16.260088    ( 0.0000,  0.0000,  0.0000)
  48 H      0.328723    1.801193   19.602690    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168159    2.737558   17.745103    ( 0.0000,  0.0000,  0.0000)
  50 H      6.598502    2.487192   19.960285    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021674    4.605697   19.658448    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192360    4.484528   18.584539    ( 0.0000,  0.0000,  0.0000)
  53 H      0.746929    3.992312   19.636795    ( 0.0000,  0.0000,  0.0000)
  54 H      1.383385    4.921327   18.523542    ( 0.0000,  0.0000,  0.0000)
  55 H      4.756974    1.499480   20.268314    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683352    3.082755   20.295864    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359079    6.178164   19.669733    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354919    7.075363   18.563928    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098010    6.824952   20.110199    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025947    9.006550   19.663056    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193828    8.949351   18.578616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800103    8.466586   19.696892    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381319    9.326640   18.523856    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663681    5.892507   20.070724    ( 0.0000,  0.0000,  0.0000)
  65 H      4.599085    7.616724   20.078996    ( 0.0000,  0.0000,  0.0000)
  66 O      7.527184    2.661530   19.536217    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036415    4.550711   19.577544    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357180    0.389654   19.532177    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202567    2.305508   20.651660    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489108    7.022324   19.565422    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039367    8.905702   19.574064    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324444    4.846374   19.528151    ( 0.0000,  0.0000,  0.0000)
  73 O      5.102434    6.763716   20.457363    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:23:17  -5.17   +inf  -269.716846    3             
iter:   2  16:24:23  -5.78  -3.85  -269.716769    2             
iter:   3  16:25:29  -6.59  -3.90  -269.716396    2             
iter:   4  16:26:35  -5.41  -4.32  -269.716590    3             
iter:   5  16:27:41  -6.55  -4.41  -269.716404    2             
iter:   6  16:28:48  -6.22  -4.55  -269.716348    2             
iter:   7  16:29:54  -7.59  -4.79  -269.716329    2             

Converged after 7 iterations.

Dipole moment: (45.212793, -4.902627, 0.165080) |e|*Ang

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

Kinetic:       -613.608934
Potential:     +459.635736
External:        +0.000000
XC:            -126.457068
Entropy (-ST):   -0.521878
Local:          +10.974876
--------------------------
Free energy:   -269.977268
Extrapolated:  -269.716329

Fermi level: -2.18932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46111    0.23452
  0   296     -2.42251    0.22787
  0   297     -2.27465    0.17531
  0   298     -1.92939    0.01730

  1   295     -2.51986    0.24115
  1   296     -2.48198    0.23729
  1   297     -2.37379    0.21588
  1   298     -2.28756    0.18189



Forces in eV/Ang:
  0 Cu    0.00358   -0.01012    0.02847
  1 Cu    0.00228   -0.00204    0.05018
  2 Cu    0.00577    0.00015    0.04283
  3 Cu   -0.00322    0.00074    0.04158
  4 Cu    0.01243   -0.00768   -0.02253
  5 Cu   -0.00680    0.00547    0.00502
  6 Cu   -0.02346   -0.02122   -0.04650
  7 Cu    0.00381   -0.02204   -0.03831
  8 Cu    0.00028   -0.00134    0.00064
  9 Cu    0.00087   -0.00142   -0.00469
 10 Cu    0.00940   -0.00130   -0.00338
 11 Cu    0.00673   -0.00207    0.00435
 12 Cu    0.02464   -0.04089    0.04657
 13 Cu    0.01022   -0.01215    0.00754
 14 Cu    0.00704   -0.00344   -0.01284
 15 Cu    0.02358   -0.00718   -0.01706
 16 Cu   -0.00508    0.00300    0.05068
 17 Cu    0.00352   -0.00159    0.03818
 18 Cu    0.00309    0.01298    0.02615
 19 Cu   -0.01426    0.00106    0.04438
 20 Cu   -0.01124   -0.04070   -0.00318
 21 Cu    0.00714   -0.01702   -0.00870
 22 Cu   -0.01370    0.00645   -0.06061
 23 Cu    0.00219   -0.00160   -0.00430
 24 Cu    0.00081   -0.00534   -0.00642
 25 Cu    0.00177   -0.01261    0.00979
 26 Cu    0.00071   -0.00244   -0.00524
 27 Cu    0.00336   -0.00782   -0.00988
 28 Cu    0.00158   -0.02061   -0.01731
 29 Cu    0.00712   -0.01716   -0.00608
 30 Cu   -0.00753    0.00056    0.04944
 31 Cu    0.00139   -0.00045    0.03878
 32 Cu    0.00367   -0.00770   -0.06943
 33 Cu    0.00961   -0.02132   -0.08846
 34 Cu    0.00023   -0.00492   -0.00864
 35 Cu    0.00292    0.00150   -0.01136
 36 Cu    0.01624   -0.00100   -0.01594
 37 Cu    0.02441   -0.02818   -0.05377
 38 Cu    0.00431    0.00388    0.04413
 39 Cu    0.01222    0.00146    0.05092
 40 Cu   -0.00596   -0.00931   -0.04889
 41 Cu    0.01304   -0.01644   -0.05317
 42 Cu    0.00531   -0.00631   -0.03121
 43 Cu    0.00070   -0.00090   -0.00227
 44 Cu    0.00418   -0.00366   -0.00893
 45 Cu    0.00606   -0.00951   -0.01149
 46 Cu    0.00587   -0.00374   -0.01024
 47 Cu    0.00819   -0.01621   -0.01912
 48 H     0.01322    0.07381    0.11348
 49 H    -0.21446    0.24566   -0.44521
 50 H     0.09511    0.04595    0.15754
 51 H    -0.02521    0.00426   -0.00067
 52 H    -0.00705   -0.00529    0.01423
 53 H    -0.02164   -0.02269    0.03827
 54 H    -0.00644   -0.01029    0.01874
 55 H    -0.03987   -0.01341    0.00915
 56 H    -0.04131   -0.01903    0.01780
 57 H     0.01082   -0.01769    0.00260
 58 H     0.00108   -0.00504    0.01511
 59 H    -0.00426   -0.00459    0.01471
 60 H    -0.00996   -0.00735   -0.00274
 61 H    -0.00301   -0.00803    0.00945
 62 H     0.01576   -0.00437    0.00455
 63 H    -0.01687    0.01159    0.00486
 64 H    -0.00236   -0.00501    0.00616
 65 H    -0.00257   -0.00223    0.00145
 66 O     0.10174    0.09505    0.29905
 67 O     0.00183    0.03012   -0.01362
 68 O     0.02039   -0.02578    0.00579
 69 O    -0.09001    0.00591    0.04779
 70 O     0.00587   -0.00411   -0.00134
 71 O    -0.00448   -0.01765   -0.01675
 72 O    -0.00661   -0.00331    0.00237
 73 O     0.00094   -0.00899    0.00095

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154582    1.469275   14.199309    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445370    3.682685   14.185951    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742509    1.466788   14.198860    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026368    3.682846   14.205299    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316176    4.379076   16.362603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022302    2.178175   16.331454    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730675    4.415083   16.272032    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460475    2.179925   16.289898    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734693    5.918232   14.193531    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020207    8.135329   14.194911    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301815    5.895868   14.211037    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582811    8.143446   14.185747    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589089    6.635636   16.276765    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297896    8.844276   16.303371    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022173    6.626576   16.311442    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303972    1.457928   14.198307    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585392    3.687224   14.183101    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169770    4.413334   16.263911    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587156    2.184878   16.318651    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162586    5.914072   14.188085    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448849    8.136621   14.181603    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729267    8.858143   16.274423    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444930    6.635836   16.298511    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161182    8.855524   16.260057    ( 0.0000,  0.0000,  0.0000)
  48 H      0.330692    1.802129   19.601446    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169711    2.739171   17.745207    ( 0.0000,  0.0000,  0.0000)
  50 H      6.600295    2.486963   19.960352    ( 0.0000,  0.0000,  0.0000)
  51 H      3.021850    4.601933   19.658294    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192423    4.480218   18.584641    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747392    3.992942   19.636343    ( 0.0000,  0.0000,  0.0000)
  54 H      1.384251    4.922513   18.523833    ( 0.0000,  0.0000,  0.0000)
  55 H      4.759620    1.498099   20.268870    ( 0.0000,  0.0000,  0.0000)
  56 H      4.685198    3.081078   20.296905    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358660    6.178051   19.669648    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354701    7.075505   18.563878    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097609    6.824325   20.109790    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026462    9.006366   19.663246    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194291    8.949237   18.578775    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800501    8.466360   19.697144    ( 0.0000,  0.0000,  0.0000)
  63 H      1.381786    9.326355   18.524111    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663786    5.891266   20.070442    ( 0.0000,  0.0000,  0.0000)
  65 H      4.598377    7.615667   20.078299    ( 0.0000,  0.0000,  0.0000)
  66 O      7.528965    2.661958   19.536046    ( 0.0000,  0.0000,  0.0000)
  67 O      4.036925    4.547193   19.577193    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357363    0.389345   19.532635    ( 0.0000,  0.0000,  0.0000)
  69 O      5.205069    2.304362   20.652179    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488654    7.022374   19.565290    ( 0.0000,  0.0000,  0.0000)
  71 O      4.039959    8.905304   19.573900    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324826    4.846845   19.528198    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101913    6.762484   20.456808    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:35:54  -5.14   +inf  -269.716484    3             
iter:   2  16:37:00  -6.39  -4.05  -269.716290    2             
iter:   3  16:38:06  -6.84  -4.17  -269.716264    2             
iter:   4  16:39:12  -6.22  -4.22  -269.716167    3             
iter:   5  16:40:18  -6.72  -4.36  -269.716189    2             
iter:   6  16:41:24  -7.00  -4.63  -269.716173    2             
iter:   7  16:42:30  -6.48  -4.76  -269.716182    2             
iter:   8  16:43:37  -7.99  -4.88  -269.716181    2             

Converged after 8 iterations.

Dipole moment: (45.196549, -4.861137, 0.165467) |e|*Ang

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

Kinetic:       -613.649022
Potential:     +459.673438
External:        +0.000000
XC:            -126.458668
Entropy (-ST):   -0.521846
Local:          +10.978994
--------------------------
Free energy:   -269.977104
Extrapolated:  -269.716181

Fermi level: -2.18855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46029    0.23451
  0   296     -2.42177    0.22788
  0   297     -2.27390    0.17533
  0   298     -1.92868    0.01731

  1   295     -2.51910    0.24115
  1   296     -2.48116    0.23728
  1   297     -2.37319    0.21593
  1   298     -2.28685    0.18193



Forces in eV/Ang:
  0 Cu    0.00337   -0.00962    0.03001
  1 Cu    0.00194   -0.00170    0.05160
  2 Cu    0.00587    0.00025    0.04419
  3 Cu   -0.00315    0.00109    0.04194
  4 Cu    0.01299   -0.00820   -0.02114
  5 Cu   -0.00676    0.00566    0.00634
  6 Cu   -0.02413   -0.02164   -0.04503
  7 Cu    0.00394   -0.02171   -0.03737
  8 Cu    0.00113   -0.00060    0.00169
  9 Cu    0.00058   -0.00290   -0.00239
 10 Cu    0.00859   -0.00031   -0.00243
 11 Cu    0.00619   -0.00317    0.00512
 12 Cu    0.02665   -0.04101    0.04545
 13 Cu    0.00938   -0.01139    0.00606
 14 Cu    0.00540   -0.00491   -0.01498
 15 Cu    0.02219   -0.00627   -0.01796
 16 Cu   -0.00524    0.00273    0.05207
 17 Cu    0.00411   -0.00158    0.03966
 18 Cu    0.00256    0.01250    0.02671
 19 Cu   -0.01455    0.00081    0.04646
 20 Cu   -0.01085   -0.04033   -0.00277
 21 Cu    0.00735   -0.01767   -0.00782
 22 Cu   -0.01437    0.00645   -0.05938
 23 Cu    0.00194   -0.00207   -0.00331
 24 Cu    0.00034   -0.00470   -0.00583
 25 Cu    0.00191   -0.01281    0.01044
 26 Cu    0.00131   -0.00174   -0.00469
 27 Cu    0.00380   -0.00916   -0.00972
 28 Cu    0.00116   -0.02095   -0.01828
 29 Cu    0.00689   -0.01666   -0.00709
 30 Cu   -0.00741    0.00090    0.05183
 31 Cu    0.00167   -0.00035    0.03941
 32 Cu    0.00362   -0.00796   -0.06798
 33 Cu    0.00979   -0.02223   -0.08609
 34 Cu    0.00015   -0.00432   -0.00822
 35 Cu    0.00368    0.00045   -0.00974
 36 Cu    0.01572   -0.00271   -0.01574
 37 Cu    0.02644   -0.02644   -0.05611
 38 Cu    0.00499    0.00371    0.04384
 39 Cu    0.01196    0.00114    0.05121
 40 Cu   -0.00641   -0.00849   -0.04823
 41 Cu    0.01327   -0.01574   -0.05244
 42 Cu    0.00588   -0.00675   -0.03014
 43 Cu    0.00071   -0.00126   -0.00084
 44 Cu    0.00385   -0.00268   -0.00806
 45 Cu    0.00529   -0.00909   -0.01385
 46 Cu    0.00561   -0.00381   -0.01067
 47 Cu    0.00910   -0.01486   -0.01862
 48 H     0.01847    0.06029    0.11585
 49 H    -0.21388    0.24630   -0.44682
 50 H     0.09972    0.04580    0.15547
 51 H    -0.01289    0.00716   -0.00157
 52 H    -0.00365   -0.00614   -0.00149
 53 H    -0.02600   -0.02963    0.03826
 54 H    -0.00607   -0.01041    0.01269
 55 H    -0.03821   -0.01028    0.01170
 56 H    -0.04753   -0.01004    0.01382
 57 H     0.00912   -0.01307    0.00211
 58 H     0.00051   -0.00474    0.01128
 59 H    -0.00430   -0.00560    0.01447
 60 H    -0.00618   -0.00713   -0.00374
 61 H    -0.00161   -0.00781   -0.00291
 62 H     0.01085   -0.00925    0.00583
 63 H    -0.01677    0.01029    0.01188
 64 H    -0.00336   -0.00686    0.00394
 65 H    -0.00010   -0.00574    0.00285
 66 O     0.08624    0.11163    0.29996
 67 O    -0.02043    0.02581    0.00568
 68 O     0.03069   -0.01938   -0.00714
 69 O    -0.08478   -0.00977    0.04655
 70 O     0.00929   -0.01090    0.00457
 71 O    -0.01167   -0.01703    0.00026
 72 O    -0.00007    0.00265    0.00718
 73 O    -0.00106    0.00096    0.00172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154640    1.469254   14.199385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445440    3.682548   14.185941    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742534    1.466707   14.198743    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026442    3.682750   14.205272    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316388    4.378823   16.362721    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022249    2.178037   16.331234    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730736    4.414982   16.271828    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460592    2.179806   16.289693    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734776    5.918195   14.193599    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020303    8.135284   14.194849    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301904    5.895732   14.211089    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582925    8.143401   14.185630    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589250    6.635562   16.276736    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297993    8.844133   16.303238    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022319    6.626472   16.311468    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304115    1.457947   14.198384    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585483    3.687098   14.183273    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169890    4.413185   16.263828    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587227    2.184812   16.318835    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162657    5.913979   14.188151    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448886    8.136625   14.181613    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729371    8.857968   16.274402    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445024    6.635709   16.298533    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161321    8.855397   16.260029    ( 0.0000,  0.0000,  0.0000)
  48 H      0.332971    1.802898   19.599580    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170982    2.741034   17.745113    ( 0.0000,  0.0000,  0.0000)
  50 H      6.602486    2.486487   19.960407    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022177    4.597510   19.658034    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192574    4.474864   18.584405    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747815    3.993567   19.635744    ( 0.0000,  0.0000,  0.0000)
  54 H      1.385470    4.923983   18.524057    ( 0.0000,  0.0000,  0.0000)
  55 H      4.762871    1.496186   20.270118    ( 0.0000,  0.0000,  0.0000)
  56 H      4.687207    3.079044   20.298757    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358228    6.178004   19.669573    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354471    7.075714   18.563850    ( 0.0000,  0.0000,  0.0000)
  59 H      6.097113    6.823506   20.109384    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027272    9.006295   19.663491    ( 0.0000,  0.0000,  0.0000)
  61 H      4.194793    8.949053   18.578683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800870    8.466098   19.697519    ( 0.0000,  0.0000,  0.0000)
  63 H      1.382450    9.325899   18.524504    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663902    5.889712   20.070024    ( 0.0000,  0.0000,  0.0000)
  65 H      4.597617    7.614269   20.077431    ( 0.0000,  0.0000,  0.0000)
  66 O      7.530587    2.662749   19.535580    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037099    4.543197   19.577273    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357765    0.389149   19.532867    ( 0.0000,  0.0000,  0.0000)
  69 O      5.208344    2.302993   20.652912    ( 0.0000,  0.0000,  0.0000)
  70 O      7.488287    7.022288   19.565285    ( 0.0000,  0.0000,  0.0000)
  71 O      4.040423    8.904924   19.574033    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325457    4.847546   19.528394    ( 0.0000,  0.0000,  0.0000)
  73 O      5.101331    6.761204   20.456113    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:45:24  -4.80   +inf  -269.717947    3             
iter:   2  16:46:30  -5.19  -3.56  -269.717514    2             
iter:   3  16:47:36  -6.03  -3.63  -269.716132    2             
iter:   4  16:48:42  -5.31  -4.20  -269.716198    3             
iter:   5  16:49:48  -6.76  -4.27  -269.716132    2             
iter:   6  16:50:54  -6.22  -4.34  -269.716008    2             
iter:   7  16:52:00  -6.42  -4.66  -269.715988    2             
iter:   8  16:53:06  -7.62  -4.78  -269.715976    2             

Converged after 8 iterations.

Dipole moment: (45.177904, -4.815533, 0.166569) |e|*Ang

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

Kinetic:       -613.581262
Potential:     +459.608349
External:        +0.000000
XC:            -126.461071
Entropy (-ST):   -0.521912
Local:          +10.978964
--------------------------
Free energy:   -269.976932
Extrapolated:  -269.715976

Fermi level: -2.18846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.46013    0.23450
  0   296     -2.42165    0.22787
  0   297     -2.27377    0.17531
  0   298     -1.92850    0.01729

  1   295     -2.51911    0.24116
  1   296     -2.48103    0.23728
  1   297     -2.37291    0.21587
  1   298     -2.28673    0.18191



Forces in eV/Ang:
  0 Cu    0.00347   -0.00979    0.02733
  1 Cu    0.00222   -0.00238    0.04941
  2 Cu    0.00597    0.00072    0.04187
  3 Cu   -0.00320    0.00033    0.04173
  4 Cu    0.01213   -0.00799   -0.02376
  5 Cu   -0.00711    0.00603    0.00367
  6 Cu   -0.02265   -0.02170   -0.04675
  7 Cu    0.00410   -0.02124   -0.03864
  8 Cu    0.00016   -0.00163    0.00057
  9 Cu    0.00075   -0.00134   -0.00522
 10 Cu    0.01006   -0.00154   -0.00260
 11 Cu    0.00689   -0.00226    0.00445
 12 Cu    0.02543   -0.04096    0.04492
 13 Cu    0.00790   -0.01233    0.00536
 14 Cu    0.00647   -0.00524   -0.01361
 15 Cu    0.02272   -0.00762   -0.01559
 16 Cu   -0.00503    0.00270    0.04960
 17 Cu    0.00329   -0.00152    0.03669
 18 Cu    0.00324    0.01271    0.02565
 19 Cu   -0.01421    0.00134    0.04266
 20 Cu   -0.01140   -0.04076   -0.00404
 21 Cu    0.00688   -0.01750   -0.00926
 22 Cu   -0.01301    0.00524   -0.06085
 23 Cu    0.00228   -0.00161   -0.00520
 24 Cu    0.00047   -0.00452   -0.00572
 25 Cu    0.00172   -0.01257    0.01084
 26 Cu    0.00006   -0.00190   -0.00354
 27 Cu    0.00300   -0.00834   -0.01181
 28 Cu    0.00213   -0.02053   -0.01994
 29 Cu    0.00824   -0.01693   -0.00983
 30 Cu   -0.00761    0.00088    0.04770
 31 Cu    0.00143   -0.00070    0.03860
 32 Cu    0.00401   -0.00626   -0.07048
 33 Cu    0.00939   -0.02171   -0.08951
 34 Cu   -0.00082   -0.00581   -0.00928
 35 Cu    0.00255    0.00183   -0.01343
 36 Cu    0.01591   -0.00242   -0.01394
 37 Cu    0.02693   -0.02837   -0.05616
 38 Cu    0.00411    0.00351    0.04429
 39 Cu    0.01237    0.00181    0.05031
 40 Cu   -0.00506   -0.00960   -0.04996
 41 Cu    0.01270   -0.01635   -0.05401
 42 Cu    0.00524   -0.00689   -0.03208
 43 Cu    0.00050   -0.00122   -0.00267
 44 Cu    0.00491   -0.00346   -0.00886
 45 Cu    0.00485   -0.00763   -0.01485
 46 Cu    0.00477   -0.00304   -0.01204
 47 Cu    0.00816   -0.01443   -0.01939
 48 H     0.01303    0.06756    0.11716
 49 H    -0.21391    0.24761   -0.44724
 50 H     0.09578    0.04638    0.15707
 51 H    -0.01735    0.01166    0.00036
 52 H    -0.00463   -0.00567    0.01377
 53 H    -0.02503   -0.02835    0.03777
 54 H    -0.00607   -0.01096    0.01604
 55 H    -0.03398   -0.00130    0.01600
 56 H    -0.05250   -0.00271    0.00937
 57 H     0.01210   -0.01481    0.00265
 58 H     0.00076   -0.00478    0.01190
 59 H    -0.00245   -0.00599    0.01362
 60 H    -0.01460   -0.00559   -0.00298
 61 H    -0.00319   -0.00758    0.00456
 62 H     0.01158   -0.00508    0.00527
 63 H    -0.01625    0.00916    0.00551
 64 H    -0.00422   -0.00675    0.00321
 65 H     0.00010   -0.00533    0.00320
 66 O     0.09666    0.10179    0.30107
 67 O    -0.01076    0.02431   -0.01127
 68 O     0.02683   -0.02134   -0.00052
 69 O    -0.08525   -0.02916    0.04445
 70 O     0.00709   -0.00685    0.00540
 71 O     0.00007   -0.01613   -0.00874
 72 O    -0.00274   -0.00115    0.00369
 73 O    -0.00375   -0.00068    0.00280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154700    1.469195   14.199450    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445537    3.682426   14.185818    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742634    1.466597   14.198627    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026543    3.682641   14.205228    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316636    4.378518   16.362834    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022164    2.177875   16.331050    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730826    4.414814   16.271527    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460737    2.179647   16.289506    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734881    5.918180   14.193578    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020410    8.135252   14.194744    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301996    5.895566   14.211176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583025    8.143367   14.185551    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589430    6.635457   16.276584    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298145    8.843931   16.302989    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022550    6.626333   16.311283    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304209    1.457877   14.198439    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585569    3.686997   14.183328    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170083    4.413022   16.263773    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587365    2.184709   16.318939    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162737    5.913873   14.188114    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448952    8.136646   14.181560    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729465    8.857868   16.274227    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445104    6.635599   16.298394    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161454    8.855303   16.259979    ( 0.0000,  0.0000,  0.0000)
  48 H      0.335300    1.803829   19.597102    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171885    2.743165   17.744769    ( 0.0000,  0.0000,  0.0000)
  50 H      6.604873    2.485725   19.960563    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022479    4.592552   19.657761    ( 0.0000,  0.0000,  0.0000)
  52 H      4.192790    4.468262   18.584586    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748234    3.994242   19.634928    ( 0.0000,  0.0000,  0.0000)
  54 H      1.387107    4.925769   18.524363    ( 0.0000,  0.0000,  0.0000)
  55 H      4.767182    1.494149   20.272369    ( 0.0000,  0.0000,  0.0000)
  56 H      4.689277    3.076995   20.301263    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357936    6.177950   19.669544    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354229    7.075996   18.563891    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096593    6.822442   20.108921    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027989    9.006435   19.663844    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195286    8.948822   18.578683    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801212    8.466038   19.698005    ( 0.0000,  0.0000,  0.0000)
  63 H      1.383392    9.325149   18.524716    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663973    5.887792   20.069418    ( 0.0000,  0.0000,  0.0000)
  65 H      4.596813    7.612470   20.076383    ( 0.0000,  0.0000,  0.0000)
  66 O      7.532477    2.663435   19.534760    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037341    4.538722   19.577019    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358217    0.389004   19.533126    ( 0.0000,  0.0000,  0.0000)
  69 O      5.212574    2.300319   20.653787    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487915    7.022252   19.565458    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041322    8.904640   19.574115    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326261    4.848316   19.528587    ( 0.0000,  0.0000,  0.0000)
  73 O      5.100554    6.759803   20.455298    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  16:54:53  -4.64   +inf  -269.717532    3             
iter:   2  16:55:59  -5.71  -3.72  -269.716404    3             
iter:   3  16:57:05  -6.14  -3.90  -269.716104    2             
iter:   4  16:58:11  -5.86  -4.01  -269.715796    3             
iter:   5  16:59:18  -5.57  -4.21  -269.716001    2             
iter:   6  17:00:24  -6.54  -4.35  -269.715832    2             
iter:   7  17:01:30  -5.87  -4.50  -269.715781    2             
iter:   8  17:02:36  -7.51  -4.68  -269.715782    2             

Converged after 8 iterations.

Dipole moment: (45.152214, -4.782539, 0.166401) |e|*Ang

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

Kinetic:       -613.576965
Potential:     +459.598439
External:        +0.000000
XC:            -126.459251
Entropy (-ST):   -0.521853
Local:          +10.982921
--------------------------
Free energy:   -269.976709
Extrapolated:  -269.715782

Fermi level: -2.18791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45948    0.23449
  0   296     -2.42113    0.22788
  0   297     -2.27316    0.17527
  0   298     -1.92813    0.01732

  1   295     -2.51866    0.24117
  1   296     -2.48040    0.23727
  1   297     -2.37254    0.21592
  1   298     -2.28637    0.18200



Forces in eV/Ang:
  0 Cu    0.00328   -0.00974    0.02996
  1 Cu    0.00189   -0.00156    0.05137
  2 Cu    0.00590    0.00001    0.04409
  3 Cu   -0.00314    0.00121    0.04126
  4 Cu    0.01339   -0.00777   -0.02190
  5 Cu   -0.00713    0.00525    0.00580
  6 Cu   -0.02379   -0.02141   -0.04458
  7 Cu    0.00468   -0.02193   -0.03794
  8 Cu    0.00021   -0.00099   -0.00015
  9 Cu    0.00009   -0.00141   -0.00368
 10 Cu    0.00897   -0.00044   -0.00340
 11 Cu    0.00689   -0.00216    0.00408
 12 Cu    0.02465   -0.04054    0.04645
 13 Cu    0.01043   -0.01210    0.00707
 14 Cu    0.00704   -0.00229   -0.01253
 15 Cu    0.02218   -0.00705   -0.01708
 16 Cu   -0.00521    0.00297    0.05210
 17 Cu    0.00426   -0.00182    0.03982
 18 Cu    0.00242    0.01274    0.02635
 19 Cu   -0.01456    0.00062    0.04676
 20 Cu   -0.01062   -0.04120   -0.00293
 21 Cu    0.00778   -0.01726   -0.00775
 22 Cu   -0.01465    0.00664   -0.05882
 23 Cu    0.00197   -0.00192   -0.00473
 24 Cu    0.00002   -0.00569   -0.00643
 25 Cu    0.00167   -0.01232    0.00885
 26 Cu    0.00105   -0.00245   -0.00531
 27 Cu    0.00326   -0.00844   -0.00807
 28 Cu    0.00078   -0.01971   -0.01610
 29 Cu    0.00530   -0.01723   -0.00469
 30 Cu   -0.00735    0.00076    0.05190
 31 Cu    0.00168   -0.00023    0.03897
 32 Cu    0.00361   -0.00802   -0.06800
 33 Cu    0.00940   -0.02221   -0.08596
 34 Cu    0.00016   -0.00440   -0.00895
 35 Cu    0.00306    0.00110   -0.01281
 36 Cu    0.01567   -0.00147   -0.01369
 37 Cu    0.02512   -0.02903   -0.05817
 38 Cu    0.00511    0.00402    0.04333
 39 Cu    0.01185    0.00092    0.05087
 40 Cu   -0.00639   -0.00910   -0.04841
 41 Cu    0.01337   -0.01624   -0.05280
 42 Cu    0.00611   -0.00634   -0.03021
 43 Cu    0.00068   -0.00084   -0.00230
 44 Cu    0.00400   -0.00425   -0.00917
 45 Cu    0.00625   -0.01013   -0.01066
 46 Cu    0.00707   -0.00354   -0.00876
 47 Cu    0.00783   -0.01497   -0.01751
 48 H     0.01514    0.06476    0.11885
 49 H    -0.21417    0.24881   -0.44898
 50 H     0.09868    0.04821    0.15508
 51 H    -0.01859    0.01549    0.00195
 52 H    -0.00144   -0.00848    0.00587
 53 H    -0.02281   -0.02546    0.03695
 54 H    -0.00604   -0.01049    0.01779
 55 H    -0.05234   -0.03486   -0.00058
 56 H    -0.03034   -0.03500    0.02209
 57 H     0.01325   -0.01371    0.00324
 58 H     0.00141   -0.00511    0.01649
 59 H    -0.00231   -0.00580    0.01334
 60 H    -0.00485   -0.00632   -0.00358
 61 H    -0.00321   -0.00726    0.00605
 62 H     0.01189   -0.00312    0.00547
 63 H    -0.01526    0.00706    0.00685
 64 H    -0.00373   -0.00267    0.00391
 65 H    -0.00315    0.00082    0.00067
 66 O     0.09046    0.10707    0.30294
 67 O    -0.00617    0.01861    0.00641
 68 O     0.02892   -0.02387   -0.00355
 69 O    -0.08654    0.04940    0.04735
 70 O     0.00518   -0.00776    0.00050
 71 O    -0.01579   -0.01843   -0.01025
 72 O    -0.00627   -0.00471    0.00442
 73 O    -0.00334   -0.01740    0.00273

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154772    1.469124   14.199453    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445634    3.682329   14.185652    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742764    1.466512   14.198473    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026673    3.682529   14.205147    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316871    4.378193   16.363018    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022191    2.177709   16.331033    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730986    4.414729   16.271201    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460894    2.179482   16.289273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734993    5.918174   14.193488    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020503    8.135164   14.194560    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302089    5.895389   14.211192    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583165    8.143309   14.185425    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589648    6.635312   16.276500    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298286    8.843710   16.302832    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022719    6.626144   16.311144    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304297    1.457772   14.198476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585683    3.686895   14.183270    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170356    4.412898   16.263766    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587479    2.184532   16.318782    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162842    5.913779   14.187980    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449007    8.136637   14.181428    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729636    8.857717   16.274132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445299    6.635484   16.298253    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161568    8.855213   16.260006    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337775    1.804763   19.594111    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172358    2.745566   17.744032    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607582    2.484717   19.960768    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022689    4.587236   19.657584    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193281    4.460062   18.584810    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748751    3.995132   19.633798    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389218    4.927938   18.524854    ( 0.0000,  0.0000,  0.0000)
  55 H      4.771787    1.490094   20.274754    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692801    3.073151   20.305126    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357870    6.177973   19.669595    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353994    7.076337   18.564234    ( 0.0000,  0.0000,  0.0000)
  59 H      6.096051    6.821120   20.108362    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029140    9.006792   19.664285    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195785    8.948573   18.578912    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801496    8.466361   19.698616    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384710    9.323919   18.524767    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663999    5.885702   20.068636    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595792    7.610545   20.074996    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534247    2.664286   19.533629    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037949    4.533547   19.577428    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358847    0.388782   19.533220    ( 0.0000,  0.0000,  0.0000)
  69 O      5.217921    2.300619   20.654970    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487448    7.022214   19.565590    ( 0.0000,  0.0000,  0.0000)
  71 O      4.041816    8.904361   19.574060    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327065    4.848933   19.528831    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099581    6.757320   20.454357    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:06:04  -4.48   +inf  -269.718211    3             
iter:   2  17:07:10  -5.07  -3.48  -269.717427    3             
iter:   3  17:08:16  -5.88  -3.54  -269.715707    2             
iter:   4  17:09:23  -5.07  -3.99  -269.715688    3             
iter:   5  17:10:29  -6.30  -4.05  -269.715556    2             
iter:   6  17:11:35  -5.98  -4.20  -269.715353    2             
iter:   7  17:12:41  -5.89  -4.48  -269.715350    2             
iter:   8  17:13:47  -7.29  -4.56  -269.715323    2             
iter:   9  17:14:53  -6.28  -4.55  -269.715302    2             
iter:  10  17:15:59  -7.60  -4.83  -269.715297    2             

Converged after 10 iterations.

Dipole moment: (45.125499, -4.754406, 0.168753) |e|*Ang

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

Kinetic:       -613.719979
Potential:     +459.727351
External:        +0.000000
XC:            -126.443924
Entropy (-ST):   -0.521868
Local:          +10.982188
--------------------------
Free energy:   -269.976231
Extrapolated:  -269.715297

Fermi level: -2.18641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45790    0.23448
  0   296     -2.41965    0.22788
  0   297     -2.27168    0.17528
  0   298     -1.92656    0.01731

  1   295     -2.51726    0.24118
  1   296     -2.47883    0.23726
  1   297     -2.37096    0.21590
  1   298     -2.28484    0.18199



Forces in eV/Ang:
  0 Cu    0.00332   -0.00976    0.02936
  1 Cu    0.00193   -0.00176    0.05095
  2 Cu    0.00592    0.00017    0.04356
  3 Cu   -0.00304    0.00099    0.04163
  4 Cu    0.01320   -0.00787   -0.02319
  5 Cu   -0.00708    0.00542    0.00459
  6 Cu   -0.02345   -0.02178   -0.04573
  7 Cu    0.00469   -0.02179   -0.03869
  8 Cu    0.00064   -0.00140    0.00003
  9 Cu    0.00038   -0.00139   -0.00331
 10 Cu    0.00912   -0.00080   -0.00278
 11 Cu    0.00662   -0.00216    0.00456
 12 Cu    0.02729   -0.04203    0.04448
 13 Cu    0.00881   -0.01129    0.00400
 14 Cu    0.00645   -0.00569   -0.01422
 15 Cu    0.02182   -0.00655   -0.01679
 16 Cu   -0.00516    0.00298    0.05123
 17 Cu    0.00392   -0.00182    0.03890
 18 Cu    0.00273    0.01273    0.02624
 19 Cu   -0.01437    0.00075    0.04551
 20 Cu   -0.01075   -0.04125   -0.00387
 21 Cu    0.00747   -0.01731   -0.00890
 22 Cu   -0.01416    0.00629   -0.06026
 23 Cu    0.00199   -0.00196   -0.00504
 24 Cu    0.00008   -0.00530   -0.00560
 25 Cu    0.00180   -0.01179    0.00996
 26 Cu    0.00043   -0.00275   -0.00420
 27 Cu    0.00320   -0.00893   -0.01113
 28 Cu    0.00094   -0.02086   -0.01988
 29 Cu    0.00774   -0.01560   -0.01042
 30 Cu   -0.00742    0.00073    0.05067
 31 Cu    0.00154   -0.00033    0.03886
 32 Cu    0.00378   -0.00759   -0.06917
 33 Cu    0.00959   -0.02230   -0.08793
 34 Cu   -0.00056   -0.00500   -0.00946
 35 Cu    0.00306    0.00155   -0.01198
 36 Cu    0.01375   -0.00328   -0.01445
 37 Cu    0.02707   -0.02639   -0.05744
 38 Cu    0.00474    0.00399    0.04366
 39 Cu    0.01194    0.00113    0.05081
 40 Cu   -0.00586   -0.00931   -0.04977
 41 Cu    0.01324   -0.01630   -0.05406
 42 Cu    0.00618   -0.00654   -0.03182
 43 Cu    0.00063   -0.00081   -0.00126
 44 Cu    0.00463   -0.00415   -0.00846
 45 Cu    0.00519   -0.00948   -0.01548
 46 Cu    0.00471   -0.00212   -0.01326
 47 Cu    0.00865   -0.01523   -0.02066
 48 H     0.01111    0.07123    0.12085
 49 H    -0.21465    0.25001   -0.45022
 50 H     0.09303    0.05514    0.15388
 51 H    -0.00369    0.02276    0.00214
 52 H    -0.00267   -0.00159    0.02185
 53 H    -0.02695   -0.03315    0.03616
 54 H    -0.00823   -0.01370    0.01598
 55 H     0.00112    0.07764    0.04610
 56 H    -0.09696    0.06146   -0.02712
 57 H     0.01125   -0.00992    0.00264
 58 H     0.00068   -0.00521    0.00862
 59 H    -0.00673   -0.00825    0.01507
 60 H    -0.02364   -0.00443   -0.00280
 61 H    -0.00179   -0.00450   -0.00655
 62 H     0.00852   -0.00607    0.00526
 63 H    -0.01634    0.00669    0.00587
 64 H    -0.00952   -0.01509   -0.00313
 65 H     0.00468   -0.01174    0.00932
 66 O     0.09929    0.09629    0.30199
 67 O    -0.02804    0.01591   -0.01779
 68 O     0.03187   -0.01734   -0.00667
 69 O    -0.08256   -0.18998    0.04128
 70 O     0.00755   -0.01126    0.01033
 71 O     0.01108   -0.01570    0.00919
 72 O    -0.00213    0.00050    0.00318
 73 O     0.00293    0.02362    0.00145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154782    1.469116   14.199440    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445638    3.682335   14.185649    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742772    1.466514   14.198473    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026677    3.682529   14.205146    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316897    4.378175   16.363008    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022197    2.177719   16.331036    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730995    4.414709   16.271186    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460894    2.179488   16.289269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734995    5.918174   14.193471    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020501    8.135157   14.194555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302091    5.895393   14.211189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583166    8.143301   14.185428    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589656    6.635299   16.276482    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298286    8.843693   16.302811    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022735    6.626153   16.311091    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304286    1.457758   14.198464    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585688    3.686902   14.183253    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170351    4.412887   16.263769    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587497    2.184547   16.318722    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162847    5.913782   14.187972    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449013    8.136631   14.181421    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729640    8.857715   16.274097    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445297    6.635500   16.298205    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161576    8.855209   16.259985    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337746    1.804842   19.594051    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172271    2.745615   17.743927    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607573    2.484749   19.960777    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022844    4.587270   19.657616    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193328    4.459827   18.585016    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748713    3.995081   19.633722    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389288    4.927975   18.524880    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772485    1.490992   20.275302    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692351    3.073909   20.304813    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357901    6.178033   19.669605    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353986    7.076344   18.564213    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095996    6.821044   20.108362    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029009    9.006867   19.664313    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195804    8.948605   18.578816    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801433    8.466414   19.698635    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384768    9.323815   18.524717    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663913    5.885527   20.068514    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595843    7.610375   20.075032    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534325    2.664185   19.533568    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037781    4.533396   19.577280    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358918    0.388841   19.533147    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218208    2.298473   20.654946    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487450    7.022181   19.565682    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042046    8.904402   19.574263    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327116    4.848954   19.528822    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099616    6.757580   20.454323    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:18:52  -5.55   +inf  -269.716271    3             
iter:   2  17:19:58  -5.75  -3.81  -269.715952    2             
iter:   3  17:21:04  -6.53  -3.91  -269.715697    2             
iter:   4  17:22:10  -5.93  -4.37  -269.715690    3             
iter:   5  17:23:16  -6.95  -4.50  -269.715610    2             
iter:   6  17:24:22  -6.85  -4.61  -269.715607    2             
iter:   7  17:25:28  -7.08  -5.05  -269.715626    2             
iter:   8  17:26:34  -8.44  -5.03  -269.715626    2             

Converged after 8 iterations.

Dipole moment: (45.123076, -4.756784, 0.167714) |e|*Ang

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

Kinetic:       -613.674381
Potential:     +459.691435
External:        +0.000000
XC:            -126.449728
Entropy (-ST):   -0.521843
Local:          +10.977970
--------------------------
Free energy:   -269.976548
Extrapolated:  -269.715626

Fermi level: -2.18671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45812    0.23446
  0   296     -2.41990    0.22787
  0   297     -2.27193    0.17526
  0   298     -1.92695    0.01732

  1   295     -2.51762    0.24119
  1   296     -2.47915    0.23726
  1   297     -2.37137    0.21593
  1   298     -2.28521    0.18202



Forces in eV/Ang:
  0 Cu    0.00346   -0.00992    0.03030
  1 Cu    0.00229   -0.00230    0.05235
  2 Cu    0.00594    0.00051    0.04464
  3 Cu   -0.00337    0.00050    0.04376
  4 Cu    0.01275   -0.00780   -0.02274
  5 Cu   -0.00707    0.00560    0.00484
  6 Cu   -0.02266   -0.02167   -0.04513
  7 Cu    0.00460   -0.02168   -0.03790
  8 Cu    0.00050   -0.00182    0.00018
  9 Cu    0.00054   -0.00086   -0.00393
 10 Cu    0.00948   -0.00139   -0.00202
 11 Cu    0.00684   -0.00169    0.00455
 12 Cu    0.02594   -0.04132    0.04859
 13 Cu    0.00773   -0.01142    0.00730
 14 Cu    0.00698   -0.00579   -0.01049
 15 Cu    0.02248   -0.00677   -0.01174
 16 Cu   -0.00494    0.00285    0.05273
 17 Cu    0.00353   -0.00163    0.03991
 18 Cu    0.00301    0.01290    0.02831
 19 Cu   -0.01431    0.00122    0.04615
 20 Cu   -0.01110   -0.04147   -0.00285
 21 Cu    0.00735   -0.01723   -0.00785
 22 Cu   -0.01354    0.00559   -0.05939
 23 Cu    0.00212   -0.00205   -0.00454
 24 Cu    0.00017   -0.00524   -0.00476
 25 Cu    0.00182   -0.01190    0.01045
 26 Cu    0.00015   -0.00302   -0.00314
 27 Cu    0.00261   -0.00832   -0.00672
 28 Cu    0.00126   -0.02102   -0.01641
 29 Cu    0.00790   -0.01594   -0.00695
 30 Cu   -0.00758    0.00084    0.05105
 31 Cu    0.00151   -0.00060    0.04084
 32 Cu    0.00391   -0.00678   -0.06882
 33 Cu    0.00928   -0.02186   -0.08777
 34 Cu   -0.00069   -0.00545   -0.00908
 35 Cu    0.00281    0.00206   -0.01292
 36 Cu    0.01495   -0.00268   -0.01074
 37 Cu    0.02743   -0.02737   -0.05388
 38 Cu    0.00426    0.00374    0.04638
 39 Cu    0.01226    0.00163    0.05265
 40 Cu   -0.00523   -0.00989   -0.04884
 41 Cu    0.01299   -0.01663   -0.05305
 42 Cu    0.00573   -0.00661   -0.03088
 43 Cu    0.00061   -0.00099   -0.00150
 44 Cu    0.00499   -0.00434   -0.00796
 45 Cu    0.00556   -0.00952   -0.00997
 46 Cu    0.00525   -0.00260   -0.00946
 47 Cu    0.00828   -0.01537   -0.01633
 48 H     0.01300    0.06426    0.12376
 49 H    -0.21486    0.24978   -0.44931
 50 H     0.09309    0.05337    0.15281
 51 H    -0.01501    0.02558    0.00272
 52 H    -0.00137    0.00279    0.00983
 53 H    -0.02605   -0.03221    0.03621
 54 H    -0.01033   -0.01536    0.01472
 55 H    -0.05138   -0.01022    0.00219
 56 H    -0.04374   -0.01747    0.00641
 57 H     0.01229   -0.01125    0.00267
 58 H     0.00149   -0.00574    0.01262
 59 H    -0.00363   -0.00586    0.01430
 60 H    -0.01218   -0.00672   -0.00442
 61 H    -0.00414   -0.00548    0.00435
 62 H     0.01101   -0.00351    0.00409
 63 H    -0.01688    0.00752    0.00512
 64 H    -0.00306   -0.00192    0.00305
 65 H     0.00080   -0.00072    0.00586
 66 O     0.09221    0.10728    0.29940
 67 O    -0.01031   -0.00305    0.00187
 68 O     0.03217   -0.02293   -0.00610
 69 O    -0.08422    0.00546    0.05069
 70 O     0.00621   -0.00967    0.00331
 71 O    -0.00741   -0.02238   -0.00982
 72 O    -0.00348   -0.00217    0.00330
 73 O    -0.00068   -0.00301   -0.00102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154802    1.469092   14.199412    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445649    3.682357   14.185632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742796    1.466508   14.198487    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026688    3.682535   14.205143    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316934    4.378146   16.363047    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022195    2.177740   16.331095    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731023    4.414660   16.271210    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460905    2.179497   16.289339    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735001    5.918173   14.193439    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135141   14.194556    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302096    5.895403   14.211189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583165    8.143278   14.185454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589665    6.635278   16.276509    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298291    8.843652   16.302818    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022771    6.626171   16.311024    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304258    1.457718   14.198442    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585696    3.686925   14.183201    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170358    4.412872   16.263832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587542    2.184567   16.318643    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162859    5.913787   14.187950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449033    8.136616   14.181412    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729656    8.857709   16.274102    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445300    6.635528   16.298153    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161585    8.855199   16.260005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337714    1.804904   19.593957    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172076    2.745714   17.743715    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607553    2.484791   19.960774    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023021    4.587393   19.657697    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193456    4.459362   18.585287    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748643    3.994984   19.633545    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389416    4.928033   18.524914    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773237    1.491632   20.275850    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692179    3.074372   20.304637    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357985    6.178155   19.669628    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353982    7.076354   18.564222    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095920    6.820910   20.108352    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028896    9.007005   19.664350    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195809    8.948663   18.578771    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801330    8.466575   19.698661    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384891    9.323593   18.524592    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663820    5.885340   20.068332    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595899    7.610164   20.075061    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534384    2.664132   19.533382    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037675    4.532752   19.577264    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359085    0.388884   19.532989    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218841    2.296711   20.655038    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487436    7.022127   19.565789    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042273    8.904389   19.574419    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327206    4.848957   19.528810    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099637    6.757742   20.454206    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:28:21  -5.39   +inf  -269.716170    2             
iter:   2  17:29:27  -5.57  -3.73  -269.716076    2             
iter:   3  17:30:33  -6.32  -3.85  -269.715447    2             
iter:   4  17:31:39  -5.63  -4.37  -269.715557    2             
iter:   5  17:32:45  -7.01  -4.52  -269.715500    2             
iter:   6  17:33:51  -6.58  -4.46  -269.715404    2             
iter:   7  17:34:58  -6.84  -4.93  -269.715395    2             
iter:   8  17:36:04  -8.14  -5.19  -269.715391    2             

Converged after 8 iterations.

Dipole moment: (45.120080, -4.755730, 0.168632) |e|*Ang

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

Kinetic:       -613.619248
Potential:     +459.640954
External:        +0.000000
XC:            -126.454660
Entropy (-ST):   -0.521867
Local:          +10.978496
--------------------------
Free energy:   -269.976324
Extrapolated:  -269.715391

Fermi level: -2.18640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45787    0.23447
  0   296     -2.41966    0.22788
  0   297     -2.27166    0.17528
  0   298     -1.92658    0.01731

  1   295     -2.51733    0.24119
  1   296     -2.47883    0.23726
  1   297     -2.37097    0.21590
  1   298     -2.28488    0.18201



Forces in eV/Ang:
  0 Cu    0.00334   -0.00969    0.02939
  1 Cu    0.00195   -0.00170    0.05091
  2 Cu    0.00582    0.00020    0.04369
  3 Cu   -0.00305    0.00100    0.04162
  4 Cu    0.01321   -0.00796   -0.02319
  5 Cu   -0.00714    0.00553    0.00450
  6 Cu   -0.02342   -0.02180   -0.04578
  7 Cu    0.00474   -0.02171   -0.03868
  8 Cu    0.00046   -0.00136    0.00004
  9 Cu    0.00040   -0.00165   -0.00336
 10 Cu    0.00907   -0.00066   -0.00263
 11 Cu    0.00670   -0.00225    0.00424
 12 Cu    0.02605   -0.04142    0.04706
 13 Cu    0.00867   -0.01122    0.00509
 14 Cu    0.00670   -0.00470   -0.01313
 15 Cu    0.02242   -0.00662   -0.01555
 16 Cu   -0.00519    0.00295    0.05134
 17 Cu    0.00392   -0.00178    0.03904
 18 Cu    0.00275    0.01265    0.02634
 19 Cu   -0.01430    0.00070    0.04560
 20 Cu   -0.01056   -0.04124   -0.00382
 21 Cu    0.00767   -0.01745   -0.00888
 22 Cu   -0.01420    0.00628   -0.06042
 23 Cu    0.00207   -0.00243   -0.00432
 24 Cu    0.00029   -0.00501   -0.00560
 25 Cu    0.00190   -0.01217    0.00964
 26 Cu    0.00054   -0.00241   -0.00447
 27 Cu    0.00305   -0.00859   -0.00824
 28 Cu    0.00090   -0.02097   -0.01842
 29 Cu    0.00683   -0.01650   -0.00736
 30 Cu   -0.00733    0.00077    0.05082
 31 Cu    0.00153   -0.00038    0.03893
 32 Cu    0.00383   -0.00763   -0.06904
 33 Cu    0.00956   -0.02234   -0.08795
 34 Cu   -0.00012   -0.00479   -0.00926
 35 Cu    0.00304    0.00126   -0.01233
 36 Cu    0.01498   -0.00240   -0.01345
 37 Cu    0.02690   -0.02704   -0.05694
 38 Cu    0.00476    0.00394    0.04377
 39 Cu    0.01188    0.00110    0.05091
 40 Cu   -0.00604   -0.00923   -0.04975
 41 Cu    0.01325   -0.01626   -0.05436
 42 Cu    0.00605   -0.00666   -0.03187
 43 Cu    0.00055   -0.00104   -0.00125
 44 Cu    0.00441   -0.00389   -0.00845
 45 Cu    0.00558   -0.01010   -0.01143
 46 Cu    0.00584   -0.00309   -0.01033
 47 Cu    0.00856   -0.01566   -0.01925
 48 H     0.01561    0.06001    0.12399
 49 H    -0.21515    0.25004   -0.44997
 50 H     0.09638    0.05046    0.15153
 51 H    -0.02509    0.02413    0.00275
 52 H    -0.00041    0.00064   -0.00089
 53 H    -0.02362   -0.02945    0.03607
 54 H    -0.01008   -0.01499    0.01336
 55 H    -0.08814   -0.08192   -0.03028
 56 H     0.00112   -0.08340    0.03645
 57 H     0.01376   -0.01342    0.00314
 58 H     0.00196   -0.00609    0.01587
 59 H    -0.00022   -0.00440    0.01299
 60 H     0.00011   -0.00823   -0.00480
 61 H    -0.00455   -0.00608    0.01207
 62 H     0.01314   -0.00117    0.00387
 63 H    -0.01633    0.00765    0.00338
 64 H     0.00211    0.00758    0.00788
 65 H    -0.00351    0.00879    0.00163
 66 O     0.08785    0.11429    0.30310
 67 O     0.00142   -0.00415    0.01628
 68 O     0.02958   -0.02629   -0.00241
 69 O    -0.09122    0.15179    0.05315
 70 O     0.00535   -0.00731    0.00011
 71 O    -0.02199   -0.02360   -0.01792
 72 O    -0.00554   -0.00520    0.00617
 73 O    -0.00549   -0.02625   -0.00017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154803    1.469091   14.199409    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445650    3.682358   14.185632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742798    1.466509   14.198488    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026689    3.682535   14.205142    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316937    4.378143   16.363051    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022196    2.177743   16.331099    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731026    4.414657   16.271209    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460907    2.179499   16.289342    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735002    5.918172   14.193437    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135140   14.194555    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302097    5.895403   14.211187    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583165    8.143277   14.185454    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589666    6.635276   16.276513    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298290    8.843648   16.302817    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022773    6.626171   16.311019    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304257    1.457716   14.198440    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585698    3.686925   14.183196    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170360    4.412872   16.263835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587546    2.184570   16.318630    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162860    5.913788   14.187949    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449034    8.136615   14.181410    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729658    8.857707   16.274104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445302    6.635528   16.298149    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161587    8.855197   16.260004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337722    1.804889   19.593951    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172055    2.745725   17.743691    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607561    2.484786   19.960769    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022999    4.587406   19.657706    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193474    4.459313   18.585270    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748643    3.994982   19.633526    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389428    4.928038   18.524912    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773151    1.491395   20.275766    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692349    3.074142   20.304743    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357999    6.178161   19.669632    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353984    7.076353   18.564235    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095925    6.820902   20.108347    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028933    9.007013   19.664351    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195805    8.948666   18.578801    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801328    8.466601   19.698662    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384904    9.323572   18.524574    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663833    5.885364   20.068333    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595888    7.610182   20.075048    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534369    2.664162   19.533371    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037717    4.532658   19.577328    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359096    0.388873   19.532982    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218889    2.297167   20.655065    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487431    7.022128   19.565785    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042235    8.904377   19.574390    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327208    4.848945   19.528818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099621    6.757661   20.454193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:37:50  -6.03   +inf  -269.715669    2             
iter:   2  17:38:56  -6.67  -4.30  -269.715561    2             
iter:   3  17:40:02  -7.29  -4.40  -269.715540    2             
iter:   4  17:41:09  -6.39  -4.88  -269.715531    2             
iter:   5  17:42:15  -7.91  -5.12  -269.715518    2             

Converged after 5 iterations.

Dipole moment: (45.120096, -4.755270, 0.168737) |e|*Ang

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

Kinetic:       -613.628559
Potential:     +459.649739
External:        +0.000000
XC:            -126.453100
Entropy (-ST):   -0.521874
Local:          +10.977339
--------------------------
Free energy:   -269.976455
Extrapolated:  -269.715518

Fermi level: -2.18649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45795    0.23447
  0   296     -2.41975    0.22789
  0   297     -2.27175    0.17528
  0   298     -1.92664    0.01731

  1   295     -2.51744    0.24119
  1   296     -2.47891    0.23726
  1   297     -2.37101    0.21589
  1   298     -2.28495    0.18201



Forces in eV/Ang:
  0 Cu    0.00331   -0.00963    0.02889
  1 Cu    0.00187   -0.00159    0.05028
  2 Cu    0.00581    0.00013    0.04311
  3 Cu   -0.00299    0.00109    0.04077
  4 Cu    0.01333   -0.00793   -0.02346
  5 Cu   -0.00714    0.00549    0.00431
  6 Cu   -0.02360   -0.02176   -0.04599
  7 Cu    0.00478   -0.02174   -0.03903
  8 Cu    0.00055   -0.00135    0.00023
  9 Cu    0.00045   -0.00165   -0.00289
 10 Cu    0.00902   -0.00061   -0.00247
 11 Cu    0.00666   -0.00225    0.00455
 12 Cu    0.02616   -0.04166    0.04719
 13 Cu    0.00891   -0.01124    0.00603
 14 Cu    0.00658   -0.00480   -0.01115
 15 Cu    0.02236   -0.00634   -0.01500
 16 Cu   -0.00522    0.00295    0.05078
 17 Cu    0.00403   -0.00181    0.03857
 18 Cu    0.00267    0.01257    0.02555
 19 Cu   -0.01432    0.00061    0.04518
 20 Cu   -0.01045   -0.04121   -0.00409
 21 Cu    0.00774   -0.01749   -0.00920
 22 Cu   -0.01432    0.00643   -0.06059
 23 Cu    0.00210   -0.00235   -0.00400
 24 Cu    0.00028   -0.00522   -0.00536
 25 Cu    0.00188   -0.01205    0.00989
 26 Cu    0.00058   -0.00256   -0.00429
 27 Cu    0.00315   -0.00856   -0.00810
 28 Cu    0.00073   -0.02087   -0.01726
 29 Cu    0.00675   -0.01632   -0.00707
 30 Cu   -0.00730    0.00078    0.05042
 31 Cu    0.00154   -0.00032    0.03822
 32 Cu    0.00380   -0.00784   -0.06936
 33 Cu    0.00963   -0.02236   -0.08806
 34 Cu   -0.00013   -0.00475   -0.00904
 35 Cu    0.00307    0.00125   -0.01188
 36 Cu    0.01504   -0.00252   -0.01293
 37 Cu    0.02674   -0.02697   -0.05607
 38 Cu    0.00487    0.00396    0.04290
 39 Cu    0.01180    0.00099    0.05020
 40 Cu   -0.00621   -0.00913   -0.05008
 41 Cu    0.01332   -0.01623   -0.05454
 42 Cu    0.00612   -0.00665   -0.03218
 43 Cu    0.00057   -0.00094   -0.00094
 44 Cu    0.00439   -0.00399   -0.00820
 45 Cu    0.00580   -0.01015   -0.01233
 46 Cu    0.00587   -0.00326   -0.01007
 47 Cu    0.00854   -0.01567   -0.01867
 48 H     0.01473    0.06126    0.12387
 49 H    -0.21506    0.24976   -0.44989
 50 H     0.09582    0.05053    0.15164
 51 H    -0.02263    0.02363    0.00188
 52 H    -0.00166    0.00198    0.00190
 53 H    -0.02350   -0.02979    0.03636
 54 H    -0.00995   -0.01507    0.01357
 55 H    -0.07857   -0.06183   -0.02232
 56 H    -0.00977   -0.06582    0.02990
 57 H     0.01349   -0.01334    0.00301
 58 H     0.00179   -0.00583    0.01528
 59 H    -0.00054   -0.00426    0.01304
 60 H    -0.00246   -0.00816   -0.00426
 61 H    -0.00369   -0.00592    0.00959
 62 H     0.01273   -0.00199    0.00404
 63 H    -0.01706    0.00814    0.00398
 64 H     0.00137    0.00577    0.00738
 65 H    -0.00265    0.00763    0.00209
 66 O     0.08849    0.11045    0.30225
 67 O    -0.00348    0.00092    0.01025
 68 O     0.02764   -0.02533   -0.00245
 69 O    -0.09208    0.13907    0.05223
 70 O     0.00416   -0.00607   -0.00001
 71 O    -0.01732   -0.01927   -0.01345
 72 O    -0.00459   -0.00510    0.00511
 73 O    -0.00528   -0.02270   -0.00017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154807    1.469087   14.199403    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445652    3.682360   14.185632    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742802    1.466511   14.198490    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026691    3.682534   14.205141    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316943    4.378136   16.363060    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022199    2.177748   16.331110    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731031    4.414652   16.271214    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460910    2.179502   16.289348    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735003    5.918170   14.193434    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135137   14.194553    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302099    5.895404   14.211185    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583167    8.143274   14.185455    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589670    6.635271   16.276521    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298290    8.843640   16.302819    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022775    6.626171   16.311011    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304254    1.457710   14.198436    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585700    3.686927   14.183188    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170364    4.412871   16.263843    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587553    2.184574   16.318607    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162862    5.913788   14.187946    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449035    8.136613   14.181407    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729663    8.857702   16.274106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445307    6.635530   16.298142    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161590    8.855193   16.260003    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337735    1.804862   19.593938    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172014    2.745747   17.743644    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607576    2.484775   19.960758    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022962    4.587430   19.657722    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193507    4.459218   18.585243    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748645    3.994978   19.633487    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389453    4.928048   18.524907    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773009    1.490981   20.275621    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692657    3.073736   20.304936    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358026    6.178175   19.669639    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353987    7.076353   18.564260    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095934    6.820887   20.108336    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029000    9.007031   19.664355    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195801    8.948673   18.578853    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801323    8.466652   19.698664    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384929    9.323529   18.524538    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663857    5.885405   20.068334    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595869    7.610215   20.075024    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534343    2.664208   19.533344    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037785    4.532483   19.577436    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359112    0.388853   19.532970    ( 0.0000,  0.0000,  0.0000)
  69 O      5.218981    2.298041   20.655116    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487418    7.022135   19.565777    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042172    8.904366   19.574347    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327214    4.848921   19.528831    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099590    6.757509   20.454167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:44:50  -5.58   +inf  -269.716123    2             
iter:   2  17:45:56  -6.20  -4.07  -269.715826    2             
iter:   3  17:47:02  -6.84  -4.17  -269.715725    2             
iter:   4  17:48:08  -6.12  -4.68  -269.715655    2             
iter:   5  17:49:14  -6.81  -4.92  -269.715684    2             
iter:   6  17:50:20  -7.28  -4.96  -269.715663    2             
iter:   7  17:51:26  -7.26  -5.18  -269.715653    2             
iter:   8  17:52:32  -8.58  -5.51  -269.715653    1             

Converged after 8 iterations.

Dipole moment: (45.120222, -4.754689, 0.168447) |e|*Ang

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

Kinetic:       -613.648014
Potential:     +459.666423
External:        +0.000000
XC:            -126.450502
Entropy (-ST):   -0.521865
Local:          +10.977372
--------------------------
Free energy:   -269.976586
Extrapolated:  -269.715653

Fermi level: -2.18646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45790    0.23447
  0   296     -2.41971    0.22788
  0   297     -2.27172    0.17528
  0   298     -1.92664    0.01731

  1   295     -2.51740    0.24119
  1   296     -2.47891    0.23726
  1   297     -2.37106    0.21591
  1   298     -2.28494    0.18201



Forces in eV/Ang:
  0 Cu    0.00344   -0.00981    0.02940
  1 Cu    0.00218   -0.00211    0.05129
  2 Cu    0.00590    0.00040    0.04366
  3 Cu   -0.00325    0.00063    0.04234
  4 Cu    0.01296   -0.00788   -0.02317
  5 Cu   -0.00704    0.00562    0.00444
  6 Cu   -0.02301   -0.02172   -0.04571
  7 Cu    0.00461   -0.02167   -0.03863
  8 Cu    0.00056   -0.00148    0.00036
  9 Cu    0.00043   -0.00135   -0.00338
 10 Cu    0.00914   -0.00097   -0.00223
 11 Cu    0.00680   -0.00196    0.00456
 12 Cu    0.02613   -0.04151    0.04725
 13 Cu    0.00834   -0.01184    0.00633
 14 Cu    0.00670   -0.00507   -0.01071
 15 Cu    0.02244   -0.00691   -0.01371
 16 Cu   -0.00502    0.00286    0.05170
 17 Cu    0.00366   -0.00166    0.03904
 18 Cu    0.00293    0.01277    0.02701
 19 Cu   -0.01431    0.00107    0.04541
 20 Cu   -0.01087   -0.04136   -0.00358
 21 Cu    0.00754   -0.01739   -0.00861
 22 Cu   -0.01383    0.00586   -0.06008
 23 Cu    0.00210   -0.00231   -0.00423
 24 Cu    0.00020   -0.00515   -0.00511
 25 Cu    0.00194   -0.01216    0.01025
 26 Cu    0.00041   -0.00277   -0.00365
 27 Cu    0.00291   -0.00837   -0.00815
 28 Cu    0.00109   -0.02064   -0.01696
 29 Cu    0.00736   -0.01618   -0.00737
 30 Cu   -0.00751    0.00084    0.05040
 31 Cu    0.00150   -0.00054    0.03951
 32 Cu    0.00387   -0.00711   -0.06930
 33 Cu    0.00944   -0.02206   -0.08814
 34 Cu   -0.00032   -0.00495   -0.00895
 35 Cu    0.00295    0.00169   -0.01234
 36 Cu    0.01502   -0.00251   -0.01250
 37 Cu    0.02710   -0.02762   -0.05524
 38 Cu    0.00442    0.00378    0.04481
 39 Cu    0.01211    0.00147    0.05143
 40 Cu   -0.00559   -0.00957   -0.04954
 41 Cu    0.01314   -0.01645   -0.05399
 42 Cu    0.00586   -0.00671   -0.03169
 43 Cu    0.00051   -0.00111   -0.00113
 44 Cu    0.00469   -0.00406   -0.00809
 45 Cu    0.00556   -0.00950   -0.01208
 46 Cu    0.00548   -0.00301   -0.01012
 47 Cu    0.00843   -0.01536   -0.01794
 48 H     0.01343    0.06425    0.12340
 49 H    -0.21511    0.24986   -0.44940
 50 H     0.09484    0.05165    0.15209
 51 H    -0.01803    0.02313    0.00158
 52 H    -0.00258    0.00238    0.00724
 53 H    -0.02381   -0.03032    0.03662
 54 H    -0.00988   -0.01517    0.01449
 55 H    -0.05613   -0.02224   -0.00296
 56 H    -0.03373   -0.03105    0.01398
 57 H     0.01313   -0.01313    0.00303
 58 H     0.00162   -0.00573    0.01403
 59 H    -0.00120   -0.00495    0.01329
 60 H    -0.00734   -0.00752   -0.00382
 61 H    -0.00305   -0.00546    0.00567
 62 H     0.01191   -0.00326    0.00427
 63 H    -0.01716    0.00826    0.00453
 64 H    -0.00092    0.00058    0.00511
 65 H    -0.00092    0.00376    0.00388
 66 O     0.09227    0.10573    0.30128
 67 O    -0.00957    0.00358    0.00225
 68 O     0.02900   -0.02337   -0.00392
 69 O    -0.09062    0.03717    0.04823
 70 O     0.00473   -0.00658    0.00170
 71 O    -0.01063   -0.01798   -0.00818
 72 O    -0.00457   -0.00371    0.00345
 73 O    -0.00345   -0.00996    0.00049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154814    1.469082   14.199395    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445656    3.682363   14.185631    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742807    1.466512   14.198494    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026695    3.682534   14.205140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316953    4.378126   16.363076    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022203    2.177754   16.331130    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731040    4.414642   16.271227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460915    2.179506   16.289365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735006    5.918166   14.193428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135133   14.194552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302102    5.895405   14.211183    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583168    8.143269   14.185460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589674    6.635264   16.276533    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298290    8.843628   16.302825    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022781    6.626173   16.310996    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304249    1.457700   14.198431    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585705    3.686931   14.183173    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170371    4.412869   16.263859    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587566    2.184579   16.318574    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162865    5.913789   14.187942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449040    8.136610   14.181404    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729670    8.857696   16.274108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445314    6.635533   16.298131    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161593    8.855188   16.260005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337749    1.804835   19.593914    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171950    2.745780   17.743574    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607594    2.484763   19.960741    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022927    4.587468   19.657745    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193554    4.459067   18.585229    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748646    3.994969   19.633426    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389494    4.928063   18.524905    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772890    1.490514   20.275483    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693037    3.073255   20.305169    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358068    6.178197   19.669650    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353991    7.076353   18.564295    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095946    6.820861   20.108320    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029083    9.007062   19.664364    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195798    8.948687   18.578915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801310    8.466727   19.698669    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384967    9.323462   18.524484    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663884    5.885446   20.068325    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595847    7.610250   20.074994    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534317    2.664255   19.533293    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037862    4.532218   19.577567    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359140    0.388830   19.532944    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219138    2.299009   20.655180    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487396    7.022146   19.565769    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042106    8.904361   19.574306    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327226    4.848889   19.528844    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099547    6.757323   20.454126    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  17:54:17  -6.31   +inf  -269.715698    2             
iter:   2  17:55:24  -6.98  -4.38  -269.715716    2             
iter:   3  17:56:30  -7.62  -4.45  -269.715674    2             

Converged after 3 iterations.

Dipole moment: (45.119958, -4.757107, 0.169266) |e|*Ang

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

Kinetic:       -613.702952
Potential:     +459.714838
External:        +0.000000
XC:            -126.444228
Entropy (-ST):   -0.521870
Local:          +10.977604
--------------------------
Free energy:   -269.976609
Extrapolated:  -269.715674

Fermi level: -2.18619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45767    0.23447
  0   296     -2.41945    0.22789
  0   297     -2.27145    0.17528
  0   298     -1.92632    0.01731

  1   295     -2.51710    0.24119
  1   296     -2.47859    0.23726
  1   297     -2.37067    0.21588
  1   298     -2.28463    0.18200



Forces in eV/Ang:
  0 Cu    0.00324   -0.00962    0.02876
  1 Cu    0.00183   -0.00156    0.05018
  2 Cu    0.00586    0.00018    0.04305
  3 Cu   -0.00297    0.00116    0.04083
  4 Cu    0.01325   -0.00790   -0.02373
  5 Cu   -0.00719    0.00547    0.00410
  6 Cu   -0.02344   -0.02183   -0.04629
  7 Cu    0.00480   -0.02175   -0.03901
  8 Cu    0.00030   -0.00136   -0.00046
  9 Cu    0.00033   -0.00163   -0.00374
 10 Cu    0.00912   -0.00081   -0.00328
 11 Cu    0.00678   -0.00221    0.00397
 12 Cu    0.02643   -0.04213    0.04765
 13 Cu    0.00919   -0.01062    0.00458
 14 Cu    0.00685   -0.00500   -0.01352
 15 Cu    0.02254   -0.00658   -0.01618
 16 Cu   -0.00523    0.00293    0.05049
 17 Cu    0.00401   -0.00188    0.03832
 18 Cu    0.00269    0.01257    0.02546
 19 Cu   -0.01431    0.00051    0.04492
 20 Cu   -0.01052   -0.04118   -0.00408
 21 Cu    0.00762   -0.01744   -0.00933
 22 Cu   -0.01415    0.00635   -0.06093
 23 Cu    0.00211   -0.00205   -0.00472
 24 Cu    0.00029   -0.00520   -0.00604
 25 Cu    0.00179   -0.01197    0.00943
 26 Cu    0.00044   -0.00244   -0.00503
 27 Cu    0.00296   -0.00873   -0.00868
 28 Cu    0.00081   -0.02123   -0.01982
 29 Cu    0.00715   -0.01638   -0.00824
 30 Cu   -0.00727    0.00079    0.05023
 31 Cu    0.00156   -0.00028    0.03825
 32 Cu    0.00384   -0.00776   -0.06940
 33 Cu    0.00959   -0.02233   -0.08855
 34 Cu   -0.00002   -0.00477   -0.00978
 35 Cu    0.00295    0.00119   -0.01242
 36 Cu    0.01431   -0.00251   -0.01383
 37 Cu    0.02619   -0.02600   -0.05648
 38 Cu    0.00487    0.00396    0.04295
 39 Cu    0.01180    0.00093    0.05022
 40 Cu   -0.00607   -0.00918   -0.05016
 41 Cu    0.01325   -0.01633   -0.05469
 42 Cu    0.00607   -0.00662   -0.03241
 43 Cu    0.00058   -0.00081   -0.00157
 44 Cu    0.00452   -0.00413   -0.00900
 45 Cu    0.00534   -0.01026   -0.01311
 46 Cu    0.00555   -0.00286   -0.01119
 47 Cu    0.00888   -0.01606   -0.02005
 48 H     0.01256    0.06722    0.12268
 49 H    -0.21545    0.25051   -0.45010
 50 H     0.09252    0.05705    0.15289
 51 H    -0.01511    0.02203    0.00277
 52 H    -0.00159    0.00042    0.01135
 53 H    -0.02459   -0.03059    0.03668
 54 H    -0.01011   -0.01527    0.01509
 55 H    -0.03778    0.02036    0.01282
 56 H    -0.05336    0.00948    0.00138
 57 H     0.01255   -0.01269    0.00280
 58 H     0.00144   -0.00596    0.01255
 59 H    -0.00204   -0.00764    0.01311
 60 H    -0.01121   -0.00771   -0.00459
 61 H    -0.00395   -0.00585    0.00242
 62 H     0.01154   -0.00442    0.00432
 63 H    -0.01652    0.00726    0.00495
 64 H    -0.00143   -0.00389    0.00443
 65 H    -0.00062   -0.00086    0.00418
 66 O     0.09174    0.10888    0.30144
 67 O    -0.00829   -0.00130    0.00352
 68 O     0.02807   -0.02633   -0.00093
 69 O    -0.08974    0.08605    0.04867
 70 O     0.00458   -0.00693    0.00089
 71 O    -0.01240   -0.01478   -0.00752
 72 O    -0.00397   -0.00416    0.00416
 73 O    -0.00561   -0.02040   -0.00101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154814    1.469081   14.199393    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445656    3.682363   14.185630    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742808    1.466512   14.198494    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026695    3.682534   14.205139    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316954    4.378125   16.363077    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022203    2.177756   16.331131    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731041    4.414641   16.271226    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460915    2.179506   16.289365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735006    5.918166   14.193428    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135133   14.194552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302102    5.895405   14.211182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583168    8.143269   14.185459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589675    6.635264   16.276534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298290    8.843626   16.302824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022781    6.626173   16.310994    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304248    1.457700   14.198430    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585705    3.686931   14.183172    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170371    4.412869   16.263860    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587566    2.184580   16.318572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162865    5.913789   14.187942    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449040    8.136610   14.181403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729670    8.857696   16.274108    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445314    6.635533   16.298129    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161594    8.855187   16.260004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337749    1.804837   19.593911    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171945    2.745782   17.743569    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607593    2.484766   19.960740    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022929    4.587470   19.657748    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193558    4.459055   18.585234    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748645    3.994968   19.633422    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389497    4.928065   18.524906    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772905    1.490528   20.275493    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693040    3.073264   20.305170    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358071    6.178199   19.669651    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353991    7.076353   18.564296    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095946    6.820857   20.108319    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029084    9.007064   19.664364    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195797    8.948688   18.578915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801308    8.466732   19.698670    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384970    9.323456   18.524481    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663885    5.885443   20.068323    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595846    7.610247   20.074992    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534317    2.664258   19.533288    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037866    4.532196   19.577573    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359141    0.388828   19.532944    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219151    2.299071   20.655183    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487394    7.022147   19.565768    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042104    8.904364   19.574306    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327228    4.848887   19.528844    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099543    6.757308   20.454123    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:03:32  -5.56   +inf  -269.717145    2             
iter:   2  18:04:38  -5.32  -3.66  -269.716492    2             
iter:   3  18:05:44  -6.19  -3.74  -269.715685    2             
iter:   4  18:06:50  -6.41  -4.69  -269.715676    2             
iter:   5  18:07:56  -7.58  -4.97  -269.715660    2             

Converged after 5 iterations.

Dipole moment: (45.120060, -4.755721, 0.169439) |e|*Ang

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

Kinetic:       -613.657611
Potential:     +459.674165
External:        +0.000000
XC:            -126.448713
Entropy (-ST):   -0.521877
Local:          +10.977438
--------------------------
Free energy:   -269.976599
Extrapolated:  -269.715660

Fermi level: -2.18642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45790    0.23447
  0   296     -2.41969    0.22789
  0   297     -2.27169    0.17528
  0   298     -1.92654    0.01730

  1   295     -2.51735    0.24119
  1   296     -2.47882    0.23725
  1   297     -2.37080    0.21585
  1   298     -2.28485    0.18199



Forces in eV/Ang:
  0 Cu    0.00323   -0.00959    0.02799
  1 Cu    0.00170   -0.00137    0.04922
  2 Cu    0.00577   -0.00000    0.04230
  3 Cu   -0.00279    0.00124    0.03979
  4 Cu    0.01333   -0.00795   -0.02422
  5 Cu   -0.00725    0.00549    0.00375
  6 Cu   -0.02371   -0.02189   -0.04668
  7 Cu    0.00484   -0.02170   -0.03949
  8 Cu    0.00032   -0.00137   -0.00057
  9 Cu    0.00041   -0.00169   -0.00362
 10 Cu    0.00917   -0.00060   -0.00352
 11 Cu    0.00681   -0.00228    0.00398
 12 Cu    0.02647   -0.04171    0.04541
 13 Cu    0.00918   -0.01148    0.00414
 14 Cu    0.00659   -0.00441   -0.01333
 15 Cu    0.02242   -0.00662   -0.01700
 16 Cu   -0.00533    0.00306    0.04954
 17 Cu    0.00407   -0.00191    0.03750
 18 Cu    0.00268    0.01251    0.02433
 19 Cu   -0.01421    0.00036    0.04409
 20 Cu   -0.01028   -0.04110   -0.00462
 21 Cu    0.00768   -0.01750   -0.00996
 22 Cu   -0.01429    0.00662   -0.06142
 23 Cu    0.00217   -0.00225   -0.00483
 24 Cu    0.00040   -0.00513   -0.00650
 25 Cu    0.00188   -0.01215    0.00929
 26 Cu    0.00051   -0.00233   -0.00535
 27 Cu    0.00323   -0.00879   -0.01005
 28 Cu    0.00067   -0.02096   -0.01898
 29 Cu    0.00681   -0.01652   -0.00867
 30 Cu   -0.00717    0.00067    0.04955
 31 Cu    0.00152   -0.00023    0.03723
 32 Cu    0.00384   -0.00800   -0.06987
 33 Cu    0.00976   -0.02250   -0.08890
 34 Cu   -0.00004   -0.00480   -0.01004
 35 Cu    0.00293    0.00120   -0.01260
 36 Cu    0.01480   -0.00224   -0.01472
 37 Cu    0.02660   -0.02686   -0.05772
 38 Cu    0.00497    0.00409    0.04176
 39 Cu    0.01166    0.00079    0.04925
 40 Cu   -0.00634   -0.00901   -0.05074
 41 Cu    0.01329   -0.01620   -0.05529
 42 Cu    0.00616   -0.00665   -0.03298
 43 Cu    0.00051   -0.00084   -0.00165
 44 Cu    0.00436   -0.00402   -0.00936
 45 Cu    0.00571   -0.01019   -0.01400
 46 Cu    0.00577   -0.00333   -0.01150
 47 Cu    0.00868   -0.01579   -0.02051
 48 H     0.01218    0.06743    0.12291
 49 H    -0.21511    0.24985   -0.44962
 50 H     0.09374    0.05304    0.15265
 51 H    -0.01310    0.02245    0.00112
 52 H    -0.00364    0.00319    0.01255
 53 H    -0.02410   -0.03073    0.03701
 54 H    -0.00986   -0.01513    0.01524
 55 H    -0.03022    0.02286    0.01957
 56 H    -0.06240    0.00966   -0.00506
 57 H     0.01254   -0.01284    0.00301
 58 H     0.00133   -0.00570    0.01223
 59 H    -0.00213   -0.00574    0.01362
 60 H    -0.01278   -0.00699   -0.00324
 61 H    -0.00230   -0.00513    0.00155
 62 H     0.01091   -0.00517    0.00466
 63 H    -0.01732    0.00841    0.00548
 64 H    -0.00373   -0.00579    0.00222
 65 H     0.00113   -0.00089    0.00606
 66 O     0.09658    0.10012    0.30391
 67 O    -0.01721    0.00780   -0.00615
 68 O     0.03057   -0.02048   -0.00486
 69 O    -0.08836   -0.09290    0.04395
 70 O     0.00584   -0.00790    0.00533
 71 O    -0.00215   -0.01747   -0.00054
 72 O    -0.00486   -0.00202    0.00311
 73 O    -0.00071    0.00647    0.00153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154815    1.469080   14.199391    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445656    3.682364   14.185630    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742809    1.466513   14.198493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026695    3.682533   14.205138    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316955    4.378123   16.363078    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022205    2.177757   16.331132    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731042    4.414640   16.271226    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460916    2.179507   16.289365    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735006    5.918166   14.193426    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135132   14.194550    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302102    5.895405   14.211181    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583169    8.143268   14.185459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589675    6.635262   16.276534    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298289    8.843624   16.302822    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022782    6.626173   16.310990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304248    1.457698   14.198428    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585705    3.686931   14.183170    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170371    4.412869   16.263860    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587567    2.184582   16.318565    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162866    5.913789   14.187940    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449040    8.136609   14.181401    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729671    8.857694   16.274106    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445315    6.635534   16.298126    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161595    8.855186   16.260002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337748    1.804840   19.593905    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171936    2.745786   17.743561    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607592    2.484769   19.960738    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022933    4.587474   19.657751    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193564    4.459032   18.585244    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748644    3.994966   19.633413    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389503    4.928067   18.524907    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772941    1.490560   20.275519    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693039    3.073284   20.305167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358076    6.178203   19.669652    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353992    7.076353   18.564298    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095945    6.820850   20.108317    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029085    9.007070   19.664366    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195797    8.948690   18.578915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801304    8.466739   19.698671    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384976    9.323446   18.524474    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663884    5.885437   20.068316    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595846    7.610242   20.074992    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534320    2.664256   19.533280    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037866    4.532160   19.577578    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359146    0.388826   19.532940    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219179    2.299059   20.655186    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487391    7.022148   19.565770    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042107    8.904369   19.574312    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327230    4.848884   19.528844    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099539    6.757298   20.454117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:09:41  -5.14   +inf  -269.719780    2             
iter:   2  18:10:47  -4.86  -3.45  -269.718182    2             
iter:   3  18:11:54  -5.74  -3.53  -269.715730    2             
iter:   4  18:13:00  -6.35  -4.68  -269.715668    2             
iter:   5  18:14:06  -7.29  -4.98  -269.715660    2             
iter:   6  18:15:12  -8.50  -5.58  -269.715661    2             

Converged after 6 iterations.

Dipole moment: (45.119893, -4.756296, 0.168495) |e|*Ang

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

Kinetic:       -613.659619
Potential:     +459.676076
External:        +0.000000
XC:            -126.448732
Entropy (-ST):   -0.521861
Local:          +10.977544
--------------------------
Free energy:   -269.976591
Extrapolated:  -269.715661

Fermi level: -2.18640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45783    0.23447
  0   296     -2.41965    0.22788
  0   297     -2.27166    0.17528
  0   298     -1.92657    0.01731

  1   295     -2.51733    0.24119
  1   296     -2.47883    0.23726
  1   297     -2.37099    0.21591
  1   298     -2.28487    0.18201



Forces in eV/Ang:
  0 Cu    0.00343   -0.00976    0.02957
  1 Cu    0.00216   -0.00213    0.05145
  2 Cu    0.00592    0.00046    0.04382
  3 Cu   -0.00326    0.00063    0.04245
  4 Cu    0.01297   -0.00789   -0.02315
  5 Cu   -0.00700    0.00560    0.00440
  6 Cu   -0.02303   -0.02172   -0.04570
  7 Cu    0.00458   -0.02170   -0.03867
  8 Cu    0.00058   -0.00142    0.00032
  9 Cu    0.00036   -0.00139   -0.00346
 10 Cu    0.00910   -0.00099   -0.00234
 11 Cu    0.00679   -0.00199    0.00446
 12 Cu    0.02621   -0.04165    0.04746
 13 Cu    0.00849   -0.01173    0.00611
 14 Cu    0.00670   -0.00516   -0.01174
 15 Cu    0.02250   -0.00702   -0.01411
 16 Cu   -0.00501    0.00281    0.05192
 17 Cu    0.00371   -0.00166    0.03927
 18 Cu    0.00287    0.01273    0.02717
 19 Cu   -0.01434    0.00109    0.04567
 20 Cu   -0.01088   -0.04137   -0.00358
 21 Cu    0.00754   -0.01739   -0.00859
 22 Cu   -0.01385    0.00587   -0.06006
 23 Cu    0.00207   -0.00225   -0.00441
 24 Cu    0.00016   -0.00513   -0.00526
 25 Cu    0.00195   -0.01214    0.01005
 26 Cu    0.00042   -0.00274   -0.00378
 27 Cu    0.00292   -0.00833   -0.00812
 28 Cu    0.00107   -0.02067   -0.01739
 29 Cu    0.00738   -0.01610   -0.00746
 30 Cu   -0.00752    0.00090    0.05062
 31 Cu    0.00152   -0.00053    0.03962
 32 Cu    0.00387   -0.00714   -0.06929
 33 Cu    0.00945   -0.02207   -0.08809
 34 Cu   -0.00028   -0.00492   -0.00905
 35 Cu    0.00302    0.00164   -0.01242
 36 Cu    0.01492   -0.00257   -0.01288
 37 Cu    0.02698   -0.02754   -0.05555
 38 Cu    0.00446    0.00373    0.04493
 39 Cu    0.01212    0.00147    0.05158
 40 Cu   -0.00559   -0.00958   -0.04952
 41 Cu    0.01315   -0.01644   -0.05400
 42 Cu    0.00588   -0.00669   -0.03156
 43 Cu    0.00053   -0.00111   -0.00129
 44 Cu    0.00472   -0.00406   -0.00823
 45 Cu    0.00551   -0.00955   -0.01160
 46 Cu    0.00546   -0.00283   -0.01027
 47 Cu    0.00853   -0.01541   -0.01801
 48 H     0.01240    0.06745    0.12276
 49 H    -0.21521    0.25008   -0.44921
 50 H     0.09344    0.05455    0.15266
 51 H    -0.01337    0.02206    0.00165
 52 H    -0.00300    0.00254    0.01239
 53 H    -0.02438   -0.03079    0.03701
 54 H    -0.01009   -0.01520    0.01525
 55 H    -0.03255    0.02162    0.01765
 56 H    -0.05986    0.00931   -0.00346
 57 H     0.01241   -0.01284    0.00293
 58 H     0.00139   -0.00573    0.01231
 59 H    -0.00210   -0.00637    0.01348
 60 H    -0.01261   -0.00729   -0.00382
 61 H    -0.00296   -0.00535    0.00182
 62 H     0.01123   -0.00511    0.00448
 63 H    -0.01710    0.00820    0.00550
 64 H    -0.00322   -0.00581    0.00267
 65 H     0.00064   -0.00116    0.00565
 66 O     0.09475    0.10302    0.30112
 67 O    -0.01364    0.00427   -0.00321
 68 O     0.03057   -0.02208   -0.00509
 69 O    -0.08846   -0.05005    0.04509
 70 O     0.00563   -0.00776    0.00341
 71 O    -0.00572   -0.01803   -0.00477
 72 O    -0.00489   -0.00247    0.00253
 73 O    -0.00167    0.00028    0.00082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154816    1.469079   14.199388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445657    3.682364   14.185629    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742810    1.466513   14.198493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026696    3.682533   14.205137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316958    4.378121   16.363081    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022206    2.177759   16.331134    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731044    4.414638   16.271226    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460917    2.179508   16.289367    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735007    5.918165   14.193424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135131   14.194549    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302103    5.895406   14.211180    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583169    8.143267   14.185458    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589676    6.635261   16.276536    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298289    8.843622   16.302821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022784    6.626174   16.310986    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304247    1.457696   14.198426    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585706    3.686932   14.183166    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170372    4.412868   16.263862    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587569    2.184584   16.318557    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162866    5.913790   14.187939    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449041    8.136609   14.181399    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729673    8.857693   16.274105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445317    6.635535   16.298122    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161596    8.855185   16.260001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337747    1.804844   19.593897    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171923    2.745793   17.743548    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607590    2.484774   19.960735    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022941    4.587479   19.657756    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193572    4.459000   18.585260    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748643    3.994962   19.633400    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389513    4.928070   18.524910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772996    1.490606   20.275558    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693036    3.073313   20.305162    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358084    6.178209   19.669655    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353992    7.076354   18.564301    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095945    6.820840   20.108314    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029086    9.007078   19.664369    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195798    8.948694   18.578915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801299    8.466751   19.698673    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384984    9.323430   18.524464    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663883    5.885426   20.068307    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595847    7.610235   20.074990    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534324    2.664254   19.533267    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037866    4.532106   19.577584    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359155    0.388826   19.532932    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219220    2.299008   20.655189    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487387    7.022149   19.565774    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042112    8.904373   19.574321    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327234    4.848881   19.528843    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099533    6.757288   20.454109    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:16:58  -7.34   +inf  -269.715657    2             
iter:   2  18:18:04  -7.86  -4.88  -269.715672    2             
iter:   3  18:19:10  -8.48  -5.01  -269.715664    2             

Converged after 3 iterations.

Dipole moment: (45.119709, -4.756519, 0.168673) |e|*Ang

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

Kinetic:       -613.672398
Potential:     +459.687478
External:        +0.000000
XC:            -126.447569
Entropy (-ST):   -0.521867
Local:          +10.977759
--------------------------
Free energy:   -269.976597
Extrapolated:  -269.715664

Fermi level: -2.18653

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45797    0.23447
  0   296     -2.41979    0.22789
  0   297     -2.27180    0.17528
  0   298     -1.92668    0.01731

  1   295     -2.51748    0.24119
  1   296     -2.47897    0.23726
  1   297     -2.37106    0.21589
  1   298     -2.28499    0.18200



Forces in eV/Ang:
  0 Cu    0.00331   -0.00978    0.02875
  1 Cu    0.00192   -0.00159    0.05031
  2 Cu    0.00581    0.00011    0.04308
  3 Cu   -0.00300    0.00108    0.04115
  4 Cu    0.01316   -0.00790   -0.02348
  5 Cu   -0.00719    0.00555    0.00435
  6 Cu   -0.02334   -0.02187   -0.04589
  7 Cu    0.00480   -0.02167   -0.03866
  8 Cu    0.00035   -0.00153    0.00023
  9 Cu    0.00052   -0.00153   -0.00303
 10 Cu    0.00921   -0.00087   -0.00239
 11 Cu    0.00681   -0.00212    0.00475
 12 Cu    0.02617   -0.04153    0.04680
 13 Cu    0.00871   -0.01154    0.00566
 14 Cu    0.00665   -0.00472   -0.01152
 15 Cu    0.02243   -0.00661   -0.01465
 16 Cu   -0.00522    0.00307    0.05049
 17 Cu    0.00383   -0.00189    0.03815
 18 Cu    0.00286    0.01274    0.02558
 19 Cu   -0.01421    0.00057    0.04462
 20 Cu   -0.01054   -0.04120   -0.00379
 21 Cu    0.00759   -0.01744   -0.00911
 22 Cu   -0.01404    0.00626   -0.06063
 23 Cu    0.00220   -0.00233   -0.00387
 24 Cu    0.00040   -0.00505   -0.00533
 25 Cu    0.00187   -0.01210    0.01036
 26 Cu    0.00038   -0.00250   -0.00410
 27 Cu    0.00300   -0.00867   -0.00852
 28 Cu    0.00101   -0.02070   -0.01763
 29 Cu    0.00713   -0.01656   -0.00750
 30 Cu   -0.00729    0.00064    0.05001
 31 Cu    0.00150   -0.00029    0.03854
 32 Cu    0.00383   -0.00757   -0.06915
 33 Cu    0.00957   -0.02231   -0.08834
 34 Cu   -0.00015   -0.00492   -0.00913
 35 Cu    0.00283    0.00136   -0.01186
 36 Cu    0.01499   -0.00236   -0.01293
 37 Cu    0.02686   -0.02734   -0.05591
 38 Cu    0.00468    0.00406    0.04326
 39 Cu    0.01187    0.00101    0.05030
 40 Cu   -0.00599   -0.00928   -0.04987
 41 Cu    0.01319   -0.01638   -0.05433
 42 Cu    0.00602   -0.00665   -0.03222
 43 Cu    0.00048   -0.00094   -0.00083
 44 Cu    0.00451   -0.00397   -0.00821
 45 Cu    0.00561   -0.00977   -0.01234
 46 Cu    0.00561   -0.00337   -0.01021
 47 Cu    0.00845   -0.01552   -0.01867
 48 H     0.01246    0.06711    0.12278
 49 H    -0.21518    0.25000   -0.44929
 50 H     0.09379    0.05362    0.15255
 51 H    -0.01347    0.02207    0.00135
 52 H    -0.00329    0.00247    0.01207
 53 H    -0.02417   -0.03082    0.03695
 54 H    -0.00988   -0.01517    0.01514
 55 H    -0.03320    0.01824    0.01695
 56 H    -0.05887    0.00629   -0.00286
 57 H     0.01245   -0.01270    0.00297
 58 H     0.00133   -0.00564    0.01229
 59 H    -0.00212   -0.00603    0.01350
 60 H    -0.01255   -0.00708   -0.00346
 61 H    -0.00263   -0.00518    0.00213
 62 H     0.01104   -0.00505    0.00459
 63 H    -0.01717    0.00824    0.00559
 64 H    -0.00332   -0.00556    0.00255
 65 H     0.00076   -0.00085    0.00577
 66 O     0.09587    0.10140    0.30128
 67 O    -0.01532    0.00491   -0.00483
 68 O     0.03007   -0.02159   -0.00480
 69 O    -0.08776   -0.06664    0.04468
 70 O     0.00566   -0.00742    0.00399
 71 O    -0.00398   -0.01726   -0.00320
 72 O    -0.00413   -0.00207    0.00220
 73 O    -0.00139    0.00306    0.00089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154818    1.469077   14.199385    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445658    3.682365   14.185628    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742812    1.466513   14.198494    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026698    3.682533   14.205137    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316961    4.378117   16.363084    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022208    2.177761   16.331139    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731047    4.414635   16.271227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460918    2.179509   16.289370    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735008    5.918164   14.193422    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135130   14.194547    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302103    5.895406   14.211179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583169    8.143266   14.185459    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589678    6.635258   16.276538    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298289    8.843618   16.302821    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022786    6.626174   16.310980    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304245    1.457693   14.198423    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585707    3.686932   14.183161    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170373    4.412868   16.263866    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587572    2.184587   16.318547    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162867    5.913790   14.187937    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449042    8.136608   14.181397    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729674    8.857691   16.274104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445318    6.635536   16.298117    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161598    8.855183   16.260000    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337745    1.804851   19.593886    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171906    2.745801   17.743530    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607589    2.484780   19.960731    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022952    4.587487   19.657762    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193583    4.458956   18.585281    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748642    3.994957   19.633382    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389525    4.928074   18.524913    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773069    1.490665   20.275610    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693033    3.073348   20.305155    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358095    6.178217   19.669658    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353992    7.076354   18.564305    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095945    6.820827   20.108311    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029088    9.007090   19.664373    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195799    8.948699   18.578915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801291    8.466766   19.698676    ( 0.0000,  0.0000,  0.0000)
  63 H      1.384995    9.323410   18.524452    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663881    5.885412   20.068293    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595848    7.610225   20.074989    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534331    2.664248   19.533249    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037864    4.532035   19.577590    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359167    0.388826   19.532922    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219277    2.298905   20.655192    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487382    7.022151   19.565778    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042122    8.904380   19.574332    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327239    4.848877   19.528842    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099527    6.757280   20.454098    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:23:08  -6.34   +inf  -269.715855    2             
iter:   2  18:24:14  -6.48  -4.25  -269.715719    2             
iter:   3  18:25:20  -7.25  -4.35  -269.715684    2             
iter:   4  18:26:26  -7.44  -5.10  -269.715670    2             

Converged after 4 iterations.

Dipole moment: (45.119428, -4.757047, 0.168367) |e|*Ang

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

Kinetic:       -613.657472
Potential:     +459.674151
External:        +0.000000
XC:            -126.449302
Entropy (-ST):   -0.521866
Local:          +10.977885
--------------------------
Free energy:   -269.976603
Extrapolated:  -269.715670

Fermi level: -2.18646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45789    0.23447
  0   296     -2.41971    0.22788
  0   297     -2.27173    0.17528
  0   298     -1.92662    0.01731

  1   295     -2.51741    0.24119
  1   296     -2.47891    0.23726
  1   297     -2.37106    0.21591
  1   298     -2.28493    0.18201



Forces in eV/Ang:
  0 Cu    0.00349   -0.00980    0.02954
  1 Cu    0.00228   -0.00228    0.05145
  2 Cu    0.00593    0.00055    0.04372
  3 Cu   -0.00337    0.00051    0.04252
  4 Cu    0.01290   -0.00784   -0.02325
  5 Cu   -0.00693    0.00564    0.00416
  6 Cu   -0.02290   -0.02163   -0.04593
  7 Cu    0.00450   -0.02170   -0.03894
  8 Cu    0.00066   -0.00134    0.00056
  9 Cu    0.00032   -0.00134   -0.00343
 10 Cu    0.00904   -0.00103   -0.00203
 11 Cu    0.00679   -0.00192    0.00451
 12 Cu    0.02626   -0.04154    0.04793
 13 Cu    0.00840   -0.01183    0.00660
 14 Cu    0.00682   -0.00526   -0.01127
 15 Cu    0.02250   -0.00728   -0.01361
 16 Cu   -0.00491    0.00275    0.05206
 17 Cu    0.00363   -0.00162    0.03926
 18 Cu    0.00291    0.01279    0.02741
 19 Cu   -0.01436    0.00126    0.04567
 20 Cu   -0.01102   -0.04149   -0.00377
 21 Cu    0.00755   -0.01735   -0.00863
 22 Cu   -0.01379    0.00571   -0.06014
 23 Cu    0.00206   -0.00226   -0.00437
 24 Cu    0.00010   -0.00518   -0.00499
 25 Cu    0.00197   -0.01219    0.01019
 26 Cu    0.00042   -0.00288   -0.00346
 27 Cu    0.00286   -0.00833   -0.00761
 28 Cu    0.00108   -0.02064   -0.01694
 29 Cu    0.00750   -0.01603   -0.00691
 30 Cu   -0.00760    0.00096    0.05048
 31 Cu    0.00150   -0.00060    0.03968
 32 Cu    0.00386   -0.00696   -0.06956
 33 Cu    0.00939   -0.02191   -0.08828
 34 Cu   -0.00030   -0.00485   -0.00877
 35 Cu    0.00306    0.00173   -0.01228
 36 Cu    0.01473   -0.00260   -0.01247
 37 Cu    0.02706   -0.02763   -0.05505
 38 Cu    0.00433    0.00364    0.04520
 39 Cu    0.01222    0.00162    0.05165
 40 Cu   -0.00546   -0.00973   -0.04967
 41 Cu    0.01313   -0.01651   -0.05413
 42 Cu    0.00581   -0.00670   -0.03155
 43 Cu    0.00051   -0.00120   -0.00123
 44 Cu    0.00478   -0.00408   -0.00793
 45 Cu    0.00538   -0.00942   -0.01103
 46 Cu    0.00536   -0.00257   -0.00979
 47 Cu    0.00864   -0.01535   -0.01743
 48 H     0.01280    0.06678    0.12272
 49 H    -0.21525    0.25014   -0.44917
 50 H     0.09396    0.05402    0.15242
 51 H    -0.01402    0.02180    0.00159
 52 H    -0.00294    0.00213    0.01143
 53 H    -0.02431   -0.03085    0.03698
 54 H    -0.01003   -0.01517    0.01505
 55 H    -0.03618    0.01335    0.01438
 56 H    -0.05570    0.00251   -0.00082
 57 H     0.01228   -0.01267    0.00294
 58 H     0.00136   -0.00573    0.01231
 59 H    -0.00212   -0.00628    0.01345
 60 H    -0.01205   -0.00728   -0.00374
 61 H    -0.00297   -0.00531    0.00271
 62 H     0.01128   -0.00500    0.00448
 63 H    -0.01701    0.00817    0.00559
 64 H    -0.00297   -0.00535    0.00283
 65 H     0.00040   -0.00067    0.00548
 66 O     0.09444    0.10375    0.30070
 67 O    -0.01338    0.00372   -0.00299
 68 O     0.03061   -0.02206   -0.00540
 69 O    -0.08821   -0.04730    0.04521
 70 O     0.00588   -0.00816    0.00342
 71 O    -0.00576   -0.01847   -0.00556
 72 O    -0.00477   -0.00222    0.00231
 73 O    -0.00153    0.00032    0.00081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154820    1.469075   14.199381    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445659    3.682367   14.185627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742814    1.466514   14.198495    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026699    3.682533   14.205136    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316966    4.378113   16.363089    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022209    2.177764   16.331146    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731050    4.414631   16.271230    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460920    2.179509   16.289376    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735009    5.918163   14.193419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135129   14.194546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302105    5.895406   14.211178    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583169    8.143264   14.185460    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589679    6.635256   16.276542    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298289    8.843614   16.302822    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022789    6.626175   16.310973    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304244    1.457690   14.198421    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585708    3.686934   14.183156    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170375    4.412867   16.263871    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587577    2.184589   16.318535    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162868    5.913790   14.187935    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449044    8.136606   14.181395    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729677    8.857690   16.274104    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445320    6.635538   16.298112    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161600    8.855181   16.260001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337744    1.804858   19.593872    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171883    2.745813   17.743508    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607589    2.484787   19.960727    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022965    4.587496   19.657770    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193596    4.458901   18.585306    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748640    3.994950   19.633361    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389541    4.928080   18.524917    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773157    1.490732   20.275672    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693032    3.073386   20.305148    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358108    6.178227   19.669662    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353992    7.076355   18.564309    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095944    6.820810   20.108306    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029089    9.007105   19.664378    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195800    8.948706   18.578915    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801282    8.466785   19.698679    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385009    9.323385   18.524436    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663878    5.885394   20.068276    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595849    7.610213   20.074988    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534339    2.664243   19.533226    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037862    4.531944   19.577598    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359183    0.388826   19.532907    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219348    2.298769   20.655196    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487376    7.022152   19.565784    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042133    8.904386   19.574345    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327244    4.848873   19.528839    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099520    6.757272   20.454085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:29:02  -6.42   +inf  -269.715767    2             
iter:   2  18:30:08  -6.58  -4.28  -269.715775    2             
iter:   3  18:31:14  -7.34  -4.39  -269.715689    2             
iter:   4  18:32:20  -7.41  -5.10  -269.715676    2             

Converged after 4 iterations.

Dipole moment: (45.119110, -4.757552, 0.168646) |e|*Ang

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

Kinetic:       -613.673603
Potential:     +459.688671
External:        +0.000000
XC:            -126.447825
Entropy (-ST):   -0.521865
Local:          +10.978014
--------------------------
Free energy:   -269.976609
Extrapolated:  -269.715676

Fermi level: -2.18646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45789    0.23447
  0   296     -2.41972    0.22789
  0   297     -2.27173    0.17528
  0   298     -1.92661    0.01731

  1   295     -2.51741    0.24119
  1   296     -2.47890    0.23726
  1   297     -2.37101    0.21590
  1   298     -2.28492    0.18201



Forces in eV/Ang:
  0 Cu    0.00333   -0.00971    0.02893
  1 Cu    0.00197   -0.00181    0.05061
  2 Cu    0.00587    0.00027    0.04324
  3 Cu   -0.00307    0.00088    0.04148
  4 Cu    0.01309   -0.00791   -0.02338
  5 Cu   -0.00710    0.00556    0.00436
  6 Cu   -0.02326   -0.02183   -0.04582
  7 Cu    0.00468   -0.02169   -0.03872
  8 Cu    0.00044   -0.00146    0.00037
  9 Cu    0.00043   -0.00149   -0.00305
 10 Cu    0.00914   -0.00092   -0.00235
 11 Cu    0.00681   -0.00206    0.00470
 12 Cu    0.02617   -0.04153    0.04697
 13 Cu    0.00869   -0.01179    0.00597
 14 Cu    0.00656   -0.00470   -0.01150
 15 Cu    0.02243   -0.00674   -0.01437
 16 Cu   -0.00517    0.00292    0.05097
 17 Cu    0.00382   -0.00175    0.03859
 18 Cu    0.00284    0.01265    0.02612
 19 Cu   -0.01430    0.00079    0.04497
 20 Cu   -0.01065   -0.04124   -0.00372
 21 Cu    0.00757   -0.01744   -0.00892
 22 Cu   -0.01398    0.00616   -0.06043
 23 Cu    0.00214   -0.00232   -0.00396
 24 Cu    0.00030   -0.00509   -0.00523
 25 Cu    0.00193   -0.01214    0.01034
 26 Cu    0.00041   -0.00263   -0.00394
 27 Cu    0.00300   -0.00847   -0.00831
 28 Cu    0.00106   -0.02060   -0.01724
 29 Cu    0.00716   -0.01640   -0.00735
 30 Cu   -0.00737    0.00078    0.05013
 31 Cu    0.00153   -0.00042    0.03874
 32 Cu    0.00386   -0.00745   -0.06931
 33 Cu    0.00958   -0.02226   -0.08826
 34 Cu   -0.00018   -0.00487   -0.00898
 35 Cu    0.00290    0.00149   -0.01191
 36 Cu    0.01508   -0.00234   -0.01293
 37 Cu    0.02684   -0.02757   -0.05553
 38 Cu    0.00466    0.00390    0.04380
 39 Cu    0.01195    0.00120    0.05072
 40 Cu   -0.00585   -0.00934   -0.04978
 41 Cu    0.01318   -0.01637   -0.05424
 42 Cu    0.00598   -0.00668   -0.03205
 43 Cu    0.00047   -0.00102   -0.00083
 44 Cu    0.00458   -0.00400   -0.00816
 45 Cu    0.00566   -0.00970   -0.01188
 46 Cu    0.00557   -0.00333   -0.01014
 47 Cu    0.00836   -0.01546   -0.01831
 48 H     0.01304    0.06622    0.12275
 49 H    -0.21523    0.25003   -0.44929
 50 H     0.09433    0.05336    0.15231
 51 H    -0.01430    0.02162    0.00141
 52 H    -0.00310    0.00199    0.01084
 53 H    -0.02411   -0.03084    0.03696
 54 H    -0.00987   -0.01511    0.01480
 55 H    -0.03904    0.00695    0.01181
 56 H    -0.05238   -0.00303    0.00139
 57 H     0.01228   -0.01255    0.00296
 58 H     0.00132   -0.00562    0.01229
 59 H    -0.00210   -0.00601    0.01343
 60 H    -0.01184   -0.00724   -0.00355
 61 H    -0.00278   -0.00526    0.00305
 62 H     0.01124   -0.00492    0.00454
 63 H    -0.01708    0.00820    0.00561
 64 H    -0.00285   -0.00491    0.00295
 65 H     0.00030   -0.00021    0.00538
 66 O     0.09477    0.10298    0.30123
 67 O    -0.01386    0.00414   -0.00279
 68 O     0.02996   -0.02202   -0.00488
 69 O    -0.08790   -0.04322    0.04561
 70 O     0.00589   -0.00767    0.00378
 71 O    -0.00532   -0.01808   -0.00521
 72 O    -0.00420   -0.00195    0.00239
 73 O    -0.00148    0.00126    0.00076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154823    1.469072   14.199377    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445660    3.682369   14.185627    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742817    1.466514   14.198496    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026701    3.682533   14.205136    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316971    4.378108   16.363096    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022211    2.177766   16.331154    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731054    4.414626   16.271234    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460922    2.179510   16.289383    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735010    5.918162   14.193416    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020497    8.135127   14.194545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302106    5.895407   14.211178    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583170    8.143262   14.185462    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589681    6.635253   16.276547    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298289    8.843609   16.302824    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022792    6.626176   16.310965    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304241    1.457685   14.198418    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585710    3.686936   14.183149    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170377    4.412867   16.263877    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587582    2.184592   16.318521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162869    5.913791   14.187933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449046    8.136605   14.181393    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729680    8.857688   16.274105    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445323    6.635539   16.298106    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161602    8.855179   16.260002    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337742    1.804866   19.593855    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171855    2.745827   17.743481    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607589    2.484795   19.960720    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022981    4.587507   19.657780    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193613    4.458834   18.585336    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748637    3.994942   19.633334    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389560    4.928087   18.524922    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773259    1.490801   20.275743    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693038    3.073421   20.305144    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358123    6.178240   19.669667    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353993    7.076355   18.564315    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095943    6.820790   20.108300    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029092    9.007122   19.664385    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195802    8.948714   18.578917    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801270    8.466809   19.698683    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385025    9.323354   18.524417    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663876    5.885373   20.068255    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595850    7.610199   20.074986    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534350    2.664236   19.533197    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037859    4.531834   19.577608    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359202    0.388827   19.532888    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219435    2.298603   20.655201    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487369    7.022154   19.565792    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042147    8.904393   19.574360    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327252    4.848868   19.528835    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099512    6.757265   20.454069    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:35:06  -6.83   +inf  -269.715753    2             
iter:   2  18:36:12  -6.99  -4.49  -269.715689    2             
iter:   3  18:37:18  -7.77  -4.59  -269.715685    2             

Converged after 3 iterations.

Dipole moment: (45.118645, -4.758074, 0.168392) |e|*Ang

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

Kinetic:       -613.630522
Potential:     +459.649998
External:        +0.000000
XC:            -126.452455
Entropy (-ST):   -0.521858
Local:          +10.978223
--------------------------
Free energy:   -269.976614
Extrapolated:  -269.715685

Fermi level: -2.18620

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45763    0.23447
  0   296     -2.41945    0.22788
  0   297     -2.27147    0.17528
  0   298     -1.92639    0.01731

  1   295     -2.51712    0.24119
  1   296     -2.47864    0.23726
  1   297     -2.37086    0.21593
  1   298     -2.28468    0.18202



Forces in eV/Ang:
  0 Cu    0.00356   -0.00992    0.03041
  1 Cu    0.00249   -0.00245    0.05250
  2 Cu    0.00596    0.00060    0.04462
  3 Cu   -0.00355    0.00041    0.04366
  4 Cu    0.01281   -0.00779   -0.02273
  5 Cu   -0.00690    0.00565    0.00463
  6 Cu   -0.02267   -0.02159   -0.04554
  7 Cu    0.00449   -0.02174   -0.03855
  8 Cu    0.00069   -0.00126    0.00053
  9 Cu    0.00021   -0.00139   -0.00382
 10 Cu    0.00898   -0.00110   -0.00214
 11 Cu    0.00684   -0.00192    0.00432
 12 Cu    0.02635   -0.04161    0.04764
 13 Cu    0.00837   -0.01189    0.00629
 14 Cu    0.00693   -0.00534   -0.01164
 15 Cu    0.02258   -0.00749   -0.01401
 16 Cu   -0.00476    0.00273    0.05304
 17 Cu    0.00355   -0.00166    0.04008
 18 Cu    0.00294    0.01293    0.02847
 19 Cu   -0.01439    0.00135    0.04650
 20 Cu   -0.01118   -0.04156   -0.00337
 21 Cu    0.00754   -0.01730   -0.00816
 22 Cu   -0.01368    0.00550   -0.05974
 23 Cu    0.00205   -0.00217   -0.00480
 24 Cu    0.00000   -0.00514   -0.00520
 25 Cu    0.00201   -0.01226    0.01001
 26 Cu    0.00042   -0.00289   -0.00353
 27 Cu    0.00277   -0.00835   -0.00816
 28 Cu    0.00109   -0.02057   -0.01740
 29 Cu    0.00770   -0.01609   -0.00734
 30 Cu   -0.00769    0.00098    0.05127
 31 Cu    0.00149   -0.00058    0.04078
 32 Cu    0.00384   -0.00673   -0.06928
 33 Cu    0.00925   -0.02178   -0.08794
 34 Cu   -0.00030   -0.00478   -0.00890
 35 Cu    0.00311    0.00180   -0.01262
 36 Cu    0.01453   -0.00264   -0.01288
 37 Cu    0.02699   -0.02755   -0.05509
 38 Cu    0.00415    0.00363    0.04631
 39 Cu    0.01232    0.00172    0.05261
 40 Cu   -0.00526   -0.00989   -0.04923
 41 Cu    0.01312   -0.01660   -0.05371
 42 Cu    0.00572   -0.00670   -0.03110
 43 Cu    0.00048   -0.00127   -0.00155
 44 Cu    0.00487   -0.00406   -0.00808
 45 Cu    0.00523   -0.00925   -0.01160
 46 Cu    0.00523   -0.00246   -0.01028
 47 Cu    0.00876   -0.01529   -0.01799
 48 H     0.01341    0.06575    0.12267
 49 H    -0.21531    0.25019   -0.44926
 50 H     0.09474    0.05326    0.15206
 51 H    -0.01508    0.02129    0.00150
 52 H    -0.00283    0.00151    0.00982
 53 H    -0.02416   -0.03088    0.03693
 54 H    -0.00995   -0.01511    0.01455
 55 H    -0.04273   -0.00032    0.00850
 56 H    -0.04837   -0.00876    0.00395
 57 H     0.01213   -0.01247    0.00293
 58 H     0.00133   -0.00568    0.01229
 59 H    -0.00210   -0.00608    0.01337
 60 H    -0.01109   -0.00734   -0.00369
 61 H    -0.00297   -0.00528    0.00382
 62 H     0.01144   -0.00477    0.00446
 63 H    -0.01692    0.00816    0.00552
 64 H    -0.00241   -0.00432    0.00329
 65 H    -0.00005    0.00027    0.00508
 66 O     0.09384    0.10472    0.30085
 67 O    -0.01268    0.00269   -0.00156
 68 O     0.03020   -0.02235   -0.00501
 69 O    -0.08804   -0.02922    0.04584
 70 O     0.00614   -0.00828    0.00372
 71 O    -0.00629   -0.01864   -0.00636
 72 O    -0.00442   -0.00202    0.00255
 73 O    -0.00158   -0.00096    0.00065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154826    1.469070   14.199373    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445662    3.682371   14.185625    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742820    1.466514   14.198499    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026704    3.682534   14.205135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316977    4.378102   16.363104    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022213    2.177769   16.331165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731059    4.414620   16.271240    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460925    2.179511   16.289393    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735012    5.918160   14.193412    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020496    8.135125   14.194544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302108    5.895407   14.211177    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583170    8.143259   14.185465    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589683    6.635249   16.276553    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298290    8.843603   16.302826    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022797    6.626177   16.310956    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304238    1.457680   14.198415    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585712    3.686938   14.183141    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170379    4.412866   16.263885    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587588    2.184594   16.318505    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162871    5.913791   14.187930    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449049    8.136603   14.181390    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729683    8.857686   16.274107    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445325    6.635542   16.298099    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161604    8.855176   16.260004    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337742    1.804874   19.593835    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171823    2.745844   17.743449    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607590    2.484803   19.960712    ( 0.0000,  0.0000,  0.0000)
  51 H      3.022998    4.587520   19.657790    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193632    4.458755   18.585368    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748635    3.994932   19.633303    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389583    4.928095   18.524927    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773370    1.490861   20.275819    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693054    3.073447   20.305146    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358142    6.178255   19.669673    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353993    7.076356   18.564322    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095942    6.820767   20.108294    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029097    9.007143   19.664392    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195803    8.948724   18.578921    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801257    8.466837   19.698688    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385045    9.323318   18.524394    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663873    5.885349   20.068231    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595851    7.610184   20.074984    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534361    2.664230   19.533163    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037858    4.531702   19.577621    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359224    0.388827   19.532866    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219538    2.298424   20.655207    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487362    7.022155   19.565800    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042163    8.904400   19.574375    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327261    4.848863   19.528830    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099503    6.757255   20.454050    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:41:16  -5.97   +inf  -269.715823    2             
iter:   2  18:42:22  -6.37  -4.18  -269.715815    2             
iter:   3  18:43:28  -7.03  -4.31  -269.715696    2             
iter:   4  18:44:34  -7.06  -4.89  -269.715686    2             
iter:   5  18:45:40  -7.50  -5.28  -269.715681    2             

Converged after 5 iterations.

Dipole moment: (45.118179, -4.758874, 0.168581) |e|*Ang

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

Kinetic:       -613.675452
Potential:     +459.690622
External:        +0.000000
XC:            -126.448076
Entropy (-ST):   -0.521861
Local:          +10.978156
--------------------------
Free energy:   -269.976611
Extrapolated:  -269.715681

Fermi level: -2.18635

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45778    0.23447
  0   296     -2.41961    0.22789
  0   297     -2.27162    0.17528
  0   298     -1.92651    0.01731

  1   295     -2.51730    0.24119
  1   296     -2.47879    0.23726
  1   297     -2.37094    0.21591
  1   298     -2.28482    0.18201



Forces in eV/Ang:
  0 Cu    0.00345   -0.00976    0.02933
  1 Cu    0.00216   -0.00215    0.05126
  2 Cu    0.00590    0.00047    0.04359
  3 Cu   -0.00325    0.00060    0.04220
  4 Cu    0.01302   -0.00789   -0.02313
  5 Cu   -0.00693    0.00559    0.00439
  6 Cu   -0.02309   -0.02171   -0.04567
  7 Cu    0.00456   -0.02171   -0.03868
  8 Cu    0.00055   -0.00138    0.00058
  9 Cu    0.00035   -0.00141   -0.00318
 10 Cu    0.00910   -0.00098   -0.00216
 11 Cu    0.00685   -0.00196    0.00463
 12 Cu    0.02617   -0.04145    0.04721
 13 Cu    0.00860   -0.01209    0.00625
 14 Cu    0.00659   -0.00480   -0.01136
 15 Cu    0.02248   -0.00705   -0.01404
 16 Cu   -0.00505    0.00281    0.05179
 17 Cu    0.00368   -0.00160    0.03913
 18 Cu    0.00289    0.01272    0.02704
 19 Cu   -0.01436    0.00111    0.04547
 20 Cu   -0.01088   -0.04138   -0.00355
 21 Cu    0.00758   -0.01739   -0.00855
 22 Cu   -0.01390    0.00595   -0.06003
 23 Cu    0.00211   -0.00232   -0.00416
 24 Cu    0.00019   -0.00512   -0.00506
 25 Cu    0.00201   -0.01223    0.01031
 26 Cu    0.00041   -0.00280   -0.00359
 27 Cu    0.00292   -0.00827   -0.00811
 28 Cu    0.00114   -0.02050   -0.01691
 29 Cu    0.00734   -0.01624   -0.00710
 30 Cu   -0.00752    0.00090    0.05036
 31 Cu    0.00152   -0.00058    0.03933
 32 Cu    0.00384   -0.00719   -0.06933
 33 Cu    0.00948   -0.02205   -0.08812
 34 Cu   -0.00025   -0.00481   -0.00876
 35 Cu    0.00295    0.00170   -0.01205
 36 Cu    0.01504   -0.00234   -0.01290
 37 Cu    0.02687   -0.02792   -0.05519
 38 Cu    0.00448    0.00373    0.04473
 39 Cu    0.01215    0.00150    0.05140
 40 Cu   -0.00563   -0.00955   -0.04952
 41 Cu    0.01320   -0.01645   -0.05404
 42 Cu    0.00590   -0.00670   -0.03164
 43 Cu    0.00040   -0.00115   -0.00092
 44 Cu    0.00469   -0.00404   -0.00801
 45 Cu    0.00564   -0.00947   -0.01145
 46 Cu    0.00545   -0.00313   -0.00998
 47 Cu    0.00830   -0.01537   -0.01788
 48 H     0.01374    0.06514    0.12272
 49 H    -0.21532    0.25012   -0.44925
 50 H     0.09512    0.05292    0.15197
 51 H    -0.01535    0.02098    0.00143
 52 H    -0.00293    0.00147    0.00927
 53 H    -0.02398   -0.03080    0.03702
 54 H    -0.00986   -0.01503    0.01429
 55 H    -0.04667   -0.00754    0.00506
 56 H    -0.04404   -0.01500    0.00698
 57 H     0.01207   -0.01243    0.00295
 58 H     0.00131   -0.00561    0.01232
 59 H    -0.00201   -0.00593    0.01332
 60 H    -0.01086   -0.00747   -0.00364
 61 H    -0.00290   -0.00535    0.00402
 62 H     0.01152   -0.00477    0.00448
 63 H    -0.01699    0.00823    0.00553
 64 H    -0.00219   -0.00394    0.00358
 65 H    -0.00033    0.00076    0.00481
 66 O     0.09325    0.10498    0.30128
 67 O    -0.01223    0.00418   -0.00044
 68 O     0.02969   -0.02234   -0.00492
 69 O    -0.08852   -0.01048    0.04699
 70 O     0.00616   -0.00807    0.00360
 71 O    -0.00687   -0.01883   -0.00722
 72 O    -0.00441   -0.00188    0.00291
 73 O    -0.00163   -0.00149    0.00070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154831    1.469066   14.199367    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445664    3.682374   14.185624    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742824    1.466514   14.198502    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026707    3.682534   14.205135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316985    4.378095   16.363115    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022216    2.177772   16.331179    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731065    4.414613   16.271247    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460929    2.179511   16.289406    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735013    5.918158   14.193408    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020496    8.135122   14.194544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302110    5.895408   14.211176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583171    8.143255   14.185470    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589686    6.635245   16.276562    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298290    8.843596   16.302830    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022803    6.626179   16.310945    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304234    1.457674   14.198411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585715    3.686942   14.183131    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170383    4.412864   16.263896    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587596    2.184597   16.318486    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162873    5.913791   14.187927    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449053    8.136601   14.181388    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729687    8.857684   16.274110    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445328    6.635545   16.298090    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161607    8.855174   16.260007    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337743    1.804882   19.593810    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171782    2.745865   17.743408    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607594    2.484812   19.960701    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023018    4.587534   19.657804    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193657    4.458652   18.585407    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748632    3.994920   19.633263    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389612    4.928105   18.524932    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773496    1.490910   20.275903    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693091    3.073455   20.305159    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358165    6.178274   19.669680    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353994    7.076358   18.564330    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095942    6.820738   20.108285    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029105    9.007170   19.664402    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195805    8.948736   18.578927    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801241    8.466872   19.698694    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385070    9.323273   18.524366    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663871    5.885320   20.068201    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595851    7.610166   20.074980    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534374    2.664225   19.533120    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037858    4.531534   19.577642    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359252    0.388827   19.532838    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219670    2.298240   20.655218    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487352    7.022156   19.565812    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042182    8.904408   19.574391    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327272    4.848857   19.528825    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099491    6.757241   20.454025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:47:25  -7.10   +inf  -269.715686    2             
iter:   2  18:48:31  -6.99  -4.50  -269.715714    2             
iter:   3  18:49:38  -7.86  -4.56  -269.715675    2             

Converged after 3 iterations.

Dipole moment: (45.117621, -4.759733, 0.168831) |e|*Ang

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

Kinetic:       -613.620417
Potential:     +459.640808
External:        +0.000000
XC:            -126.453642
Entropy (-ST):   -0.521864
Local:          +10.978508
--------------------------
Free energy:   -269.976607
Extrapolated:  -269.715675

Fermi level: -2.18618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45762    0.23447
  0   296     -2.41946    0.22789
  0   297     -2.27146    0.17529
  0   298     -1.92634    0.01731

  1   295     -2.51713    0.24119
  1   296     -2.47861    0.23726
  1   297     -2.37077    0.21591
  1   298     -2.28466    0.18201



Forces in eV/Ang:
  0 Cu    0.00321   -0.00973    0.02947
  1 Cu    0.00187   -0.00143    0.05091
  2 Cu    0.00584    0.00006    0.04385
  3 Cu   -0.00299    0.00122    0.04181
  4 Cu    0.01306   -0.00795   -0.02324
  5 Cu   -0.00726    0.00557    0.00470
  6 Cu   -0.02327   -0.02199   -0.04573
  7 Cu    0.00481   -0.02165   -0.03833
  8 Cu    0.00035   -0.00146    0.00026
  9 Cu    0.00049   -0.00174   -0.00292
 10 Cu    0.00901   -0.00086   -0.00239
 11 Cu    0.00668   -0.00225    0.00484
 12 Cu    0.02616   -0.04180    0.04709
 13 Cu    0.00879   -0.01117    0.00526
 14 Cu    0.00670   -0.00477   -0.01212
 15 Cu    0.02244   -0.00661   -0.01519
 16 Cu   -0.00517    0.00307    0.05098
 17 Cu    0.00396   -0.00202    0.03872
 18 Cu    0.00280    0.01269    0.02611
 19 Cu   -0.01418    0.00041    0.04521
 20 Cu   -0.01044   -0.04110   -0.00352
 21 Cu    0.00755   -0.01749   -0.00901
 22 Cu   -0.01392    0.00625   -0.06067
 23 Cu    0.00210   -0.00228   -0.00378
 24 Cu    0.00034   -0.00495   -0.00542
 25 Cu    0.00178   -0.01205    0.01031
 26 Cu    0.00047   -0.00226   -0.00437
 27 Cu    0.00305   -0.00881   -0.00871
 28 Cu    0.00105   -0.02059   -0.01847
 29 Cu    0.00697   -0.01683   -0.00764
 30 Cu   -0.00722    0.00065    0.05080
 31 Cu    0.00154   -0.00016    0.03929
 32 Cu    0.00392   -0.00757   -0.06874
 33 Cu    0.00961   -0.02237   -0.08816
 34 Cu    0.00005   -0.00481   -0.00919
 35 Cu    0.00296    0.00105   -0.01159
 36 Cu    0.01485   -0.00257   -0.01325
 37 Cu    0.02675   -0.02697   -0.05592
 38 Cu    0.00470    0.00411    0.04379
 39 Cu    0.01172    0.00088    0.05086
 40 Cu   -0.00596   -0.00921   -0.04963
 41 Cu    0.01308   -0.01635   -0.05407
 42 Cu    0.00595   -0.00667   -0.03210
 43 Cu    0.00062   -0.00090   -0.00083
 44 Cu    0.00447   -0.00384   -0.00822
 45 Cu    0.00523   -0.00975   -0.01253
 46 Cu    0.00564   -0.00328   -0.01042
 47 Cu    0.00878   -0.01548   -0.01926
 48 H     0.01406    0.06473    0.12259
 49 H    -0.21538    0.25030   -0.44945
 50 H     0.09555    0.05251    0.15170
 51 H    -0.01618    0.02053    0.00137
 52 H    -0.00277    0.00074    0.00812
 53 H    -0.02390   -0.03081    0.03687
 54 H    -0.00977   -0.01499    0.01383
 55 H    -0.04983   -0.01491    0.00205
 56 H    -0.04026   -0.02066    0.00932
 57 H     0.01200   -0.01233    0.00292
 58 H     0.00131   -0.00568    0.01236
 59 H    -0.00206   -0.00588    0.01326
 60 H    -0.01009   -0.00750   -0.00362
 61 H    -0.00292   -0.00532    0.00474
 62 H     0.01167   -0.00457    0.00448
 63 H    -0.01681    0.00812    0.00545
 64 H    -0.00169   -0.00311    0.00393
 65 H    -0.00059    0.00127    0.00455
 66 O     0.09308    0.10591    0.30133
 67 O    -0.01184    0.00162    0.00007
 68 O     0.02951   -0.02292   -0.00395
 69 O    -0.08777   -0.00279    0.04695
 70 O     0.00645   -0.00831    0.00397
 71 O    -0.00709   -0.01861   -0.00691
 72 O    -0.00387   -0.00179    0.00277
 73 O    -0.00179   -0.00299    0.00045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154836    1.469061   14.199361    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445666    3.682377   14.185623    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742829    1.466514   14.198506    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026710    3.682534   14.205135    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.316994    4.378086   16.363128    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022219    2.177776   16.331197    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731073    4.414604   16.271255    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460933    2.179512   16.289421    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735016    5.918155   14.193403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020496    8.135119   14.194543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302113    5.895408   14.211176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583172    8.143250   14.185474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589690    6.635239   16.276572    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298291    8.843587   16.302834    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022810    6.626180   16.310932    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304230    1.457666   14.198407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585718    3.686945   14.183119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170387    4.412863   16.263908    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587606    2.184601   16.318461    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162875    5.913791   14.187924    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449057    8.136598   14.181385    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729691    8.857681   16.274112    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445332    6.635548   16.298080    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161612    8.855170   16.260009    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337746    1.804889   19.593778    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171730    2.745893   17.743356    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607601    2.484821   19.960687    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023040    4.587551   19.657821    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193689    4.458523   18.585450    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748629    3.994904   19.633214    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389649    4.928118   18.524937    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773637    1.490932   20.275992    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693158    3.073433   20.305189    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358193    6.178299   19.669689    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353994    7.076359   18.564341    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095940    6.820702   20.108274    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029117    9.007203   19.664415    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195808    8.948751   18.578938    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801221    8.466918   19.698701    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385102    9.323215   18.524330    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663870    5.885287   20.068164    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595849    7.610147   20.074974    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534387    2.664222   19.533066    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037861    4.531320   19.577671    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359286    0.388826   19.532804    ( 0.0000,  0.0000,  0.0000)
  69 O      5.219836    2.298063   20.655232    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487342    7.022156   19.565827    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042203    8.904416   19.574408    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327287    4.848850   19.528818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099477    6.757219   20.453995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  18:54:35  -6.47   +inf  -269.715702    2             
iter:   2  18:55:41  -7.74  -4.80  -269.715678    2             
iter:   3  18:56:47  -7.63  -4.98  -269.715677    2             

Converged after 3 iterations.

Dipole moment: (45.116844, -4.760560, 0.168248) |e|*Ang

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

Kinetic:       -613.748561
Potential:     +459.756328
External:        +0.000000
XC:            -126.441082
Entropy (-ST):   -0.521853
Local:          +10.978565
--------------------------
Free energy:   -269.976604
Extrapolated:  -269.715677

Fermi level: -2.18636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45777    0.23446
  0   296     -2.41962    0.22788
  0   297     -2.27162    0.17528
  0   298     -1.92654    0.01731

  1   295     -2.51732    0.24119
  1   296     -2.47883    0.23726
  1   297     -2.37102    0.21593
  1   298     -2.28485    0.18202



Forces in eV/Ang:
  0 Cu    0.00380   -0.00984    0.02981
  1 Cu    0.00267   -0.00320    0.05219
  2 Cu    0.00601    0.00106    0.04381
  3 Cu   -0.00369   -0.00029    0.04330
  4 Cu    0.01289   -0.00779   -0.02283
  5 Cu   -0.00647    0.00564    0.00395
  6 Cu   -0.02270   -0.02135   -0.04576
  7 Cu    0.00420   -0.02183   -0.03921
  8 Cu    0.00085   -0.00112    0.00097
  9 Cu    0.00012   -0.00110   -0.00373
 10 Cu    0.00901   -0.00117   -0.00183
 11 Cu    0.00696   -0.00160    0.00409
 12 Cu    0.02623   -0.04107    0.04797
 13 Cu    0.00839   -0.01302    0.00755
 14 Cu    0.00662   -0.00493   -0.01033
 15 Cu    0.02261   -0.00793   -0.01262
 16 Cu   -0.00475    0.00242    0.05334
 17 Cu    0.00328   -0.00110    0.04003
 18 Cu    0.00303    0.01286    0.02884
 19 Cu   -0.01456    0.00213    0.04643
 20 Cu   -0.01157   -0.04181   -0.00355
 21 Cu    0.00764   -0.01721   -0.00798
 22 Cu   -0.01381    0.00534   -0.05938
 23 Cu    0.00210   -0.00229   -0.00475
 24 Cu   -0.00003   -0.00533   -0.00466
 25 Cu    0.00221   -0.01239    0.01016
 26 Cu    0.00032   -0.00345   -0.00282
 27 Cu    0.00268   -0.00766   -0.00707
 28 Cu    0.00120   -0.02037   -0.01522
 29 Cu    0.00782   -0.01558   -0.00593
 30 Cu   -0.00799    0.00128    0.05042
 31 Cu    0.00144   -0.00112    0.04020
 32 Cu    0.00373   -0.00656   -0.06989
 33 Cu    0.00922   -0.02155   -0.08818
 34 Cu   -0.00047   -0.00465   -0.00829
 35 Cu    0.00307    0.00235   -0.01251
 36 Cu    0.01488   -0.00220   -0.01240
 37 Cu    0.02695   -0.02889   -0.05389
 38 Cu    0.00404    0.00318    0.04661
 39 Cu    0.01276    0.00241    0.05260
 40 Cu   -0.00507   -0.01011   -0.04924
 41 Cu    0.01332   -0.01663   -0.05405
 42 Cu    0.00576   -0.00670   -0.03088
 43 Cu    0.00019   -0.00149   -0.00119
 44 Cu    0.00499   -0.00424   -0.00766
 45 Cu    0.00575   -0.00905   -0.00989
 46 Cu    0.00512   -0.00250   -0.00896
 47 Cu    0.00813   -0.01523   -0.01604
 48 H     0.01439    0.06428    0.12251
 49 H    -0.21548    0.25020   -0.44914
 50 H     0.09585    0.05236    0.15163
 51 H    -0.01608    0.01996    0.00148
 52 H    -0.00280    0.00029    0.00830
 53 H    -0.02369   -0.03067    0.03702
 54 H    -0.00972   -0.01490    0.01384
 55 H    -0.05281   -0.02061   -0.00068
 56 H    -0.03643   -0.02562    0.01201
 57 H     0.01193   -0.01228    0.00299
 58 H     0.00130   -0.00554    0.01243
 59 H    -0.00188   -0.00587    0.01314
 60 H    -0.01013   -0.00758   -0.00368
 61 H    -0.00284   -0.00531    0.00445
 62 H     0.01177   -0.00452    0.00442
 63 H    -0.01678    0.00807    0.00528
 64 H    -0.00143   -0.00296    0.00426
 65 H    -0.00092    0.00162    0.00419
 66 O     0.09246    0.10673    0.30016
 67 O    -0.01072    0.00270    0.00123
 68 O     0.02933   -0.02330   -0.00457
 69 O    -0.08779    0.01642    0.04812
 70 O     0.00646   -0.00825    0.00303
 71 O    -0.00824   -0.01903   -0.00920
 72 O    -0.00404   -0.00146    0.00281
 73 O    -0.00205   -0.00424    0.00024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154843    1.469055   14.199354    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445669    3.682381   14.185622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742835    1.466514   14.198513    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026715    3.682535   14.205134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317006    4.378075   16.363145    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022223    2.177779   16.331221    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731083    4.414592   16.271269    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460939    2.179512   16.289444    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735019    5.918152   14.193396    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020495    8.135114   14.194543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302117    5.895409   14.211175    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583172    8.143243   14.185483    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589693    6.635233   16.276586    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298293    8.843577   16.302843    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022820    6.626183   16.310917    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304224    1.457656   14.198403    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585722    3.686951   14.183104    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170392    4.412861   16.263925    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587619    2.184603   16.318434    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162877    5.913791   14.187920    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449063    8.136594   14.181382    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729698    8.857678   16.274119    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445337    6.635554   16.298069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161616    8.855166   16.260017    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337752    1.804895   19.593738    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171666    2.745928   17.743291    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607613    2.484831   19.960668    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023064    4.587569   19.657842    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193729    4.458361   18.585500    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748625    3.994885   19.633152    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389695    4.928134   18.524942    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773786    1.490912   20.276080    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693267    3.073367   20.305244    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358227    6.178330   19.669701    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353995    7.076362   18.564354    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095939    6.820658   20.108260    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029135    9.007243   19.664430    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195811    8.948770   18.578954    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801198    8.466974   19.698711    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385141    9.323145   18.524285    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663871    5.885249   20.068122    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595846    7.610126   20.074965    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534402    2.664224   19.532998    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037870    4.531053   19.577714    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359328    0.388823   19.532762    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220041    2.297932   20.655254    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487330    7.022156   19.565844    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042226    8.904424   19.574423    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327306    4.848843   19.528811    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099458    6.757185   20.453956    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:00:29  -5.51   +inf  -269.716671    2             
iter:   2  19:01:35  -5.46  -3.75  -269.716506    2             
iter:   3  19:02:41  -6.30  -3.82  -269.715704    2             
iter:   4  19:03:47  -6.42  -4.76  -269.715656    2             
iter:   5  19:04:53  -7.73  -5.36  -269.715663    2             

Converged after 5 iterations.

Dipole moment: (45.116098, -4.762028, 0.168644) |e|*Ang

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

Kinetic:       -613.621942
Potential:     +459.641995
External:        +0.000000
XC:            -126.453312
Entropy (-ST):   -0.521862
Local:          +10.978527
--------------------------
Free energy:   -269.976594
Extrapolated:  -269.715663

Fermi level: -2.18611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45754    0.23447
  0   296     -2.41939    0.22789
  0   297     -2.27139    0.17529
  0   298     -1.92627    0.01731

  1   295     -2.51707    0.24119
  1   296     -2.47856    0.23726
  1   297     -2.37076    0.21593
  1   298     -2.28459    0.18202



Forces in eV/Ang:
  0 Cu    0.00337   -0.00977    0.02995
  1 Cu    0.00212   -0.00179    0.05174
  2 Cu    0.00588    0.00029    0.04430
  3 Cu   -0.00322    0.00094    0.04272
  4 Cu    0.01296   -0.00786   -0.02289
  5 Cu   -0.00704    0.00559    0.00469
  6 Cu   -0.02301   -0.02178   -0.04551
  7 Cu    0.00463   -0.02173   -0.03841
  8 Cu    0.00054   -0.00124    0.00091
  9 Cu    0.00034   -0.00173   -0.00273
 10 Cu    0.00887   -0.00088   -0.00184
 11 Cu    0.00675   -0.00216    0.00508
 12 Cu    0.02616   -0.04164    0.04763
 13 Cu    0.00872   -0.01164    0.00617
 14 Cu    0.00671   -0.00477   -0.01119
 15 Cu    0.02241   -0.00692   -0.01426
 16 Cu   -0.00499    0.00291    0.05207
 17 Cu    0.00381   -0.00190    0.03961
 18 Cu    0.00284    0.01272    0.02729
 19 Cu   -0.01430    0.00080    0.04596
 20 Cu   -0.01073   -0.04131   -0.00341
 21 Cu    0.00760   -0.01742   -0.00860
 22 Cu   -0.01384    0.00599   -0.06024
 23 Cu    0.00207   -0.00237   -0.00377
 24 Cu    0.00018   -0.00499   -0.00494
 25 Cu    0.00194   -0.01227    0.01051
 26 Cu    0.00051   -0.00252   -0.00377
 27 Cu    0.00300   -0.00862   -0.00792
 28 Cu    0.00113   -0.02025   -0.01723
 29 Cu    0.00710   -0.01669   -0.00672
 30 Cu   -0.00742    0.00080    0.05112
 31 Cu    0.00153   -0.00029    0.03993
 32 Cu    0.00389   -0.00728   -0.06885
 33 Cu    0.00948   -0.02211   -0.08789
 34 Cu    0.00000   -0.00457   -0.00849
 35 Cu    0.00304    0.00127   -0.01131
 36 Cu    0.01484   -0.00258   -0.01280
 37 Cu    0.02686   -0.02754   -0.05504
 38 Cu    0.00448    0.00392    0.04501
 39 Cu    0.01195    0.00120    0.05178
 40 Cu   -0.00571   -0.00949   -0.04940
 41 Cu    0.01313   -0.01647   -0.05387
 42 Cu    0.00582   -0.00672   -0.03169
 43 Cu    0.00049   -0.00117   -0.00066
 44 Cu    0.00460   -0.00381   -0.00769
 45 Cu    0.00527   -0.00947   -0.01150
 46 Cu    0.00555   -0.00318   -0.00969
 47 Cu    0.00867   -0.01526   -0.01823
 48 H     0.01456    0.06430    0.12238
 49 H    -0.21553    0.25041   -0.44926
 50 H     0.09639    0.05225    0.15134
 51 H    -0.01685    0.01932    0.00132
 52 H    -0.00283    0.00001    0.00721
 53 H    -0.02353   -0.03058    0.03701
 54 H    -0.00969   -0.01486    0.01328
 55 H    -0.05466   -0.02421   -0.00246
 56 H    -0.03462   -0.02797    0.01335
 57 H     0.01183   -0.01241    0.00296
 58 H     0.00130   -0.00564    0.01250
 59 H    -0.00196   -0.00581    0.01310
 60 H    -0.00936   -0.00777   -0.00366
 61 H    -0.00281   -0.00535    0.00492
 62 H     0.01190   -0.00466    0.00448
 63 H    -0.01674    0.00819    0.00534
 64 H    -0.00103   -0.00247    0.00463
 65 H    -0.00119    0.00201    0.00390
 66 O     0.09191    0.10725    0.30083
 67 O    -0.01094    0.00359    0.00111
 68 O     0.02879   -0.02298   -0.00396
 69 O    -0.08898    0.02818    0.04834
 70 O     0.00660   -0.00837    0.00338
 71 O    -0.00809   -0.01857   -0.00796
 72 O    -0.00403   -0.00173    0.00315
 73 O    -0.00204   -0.00592    0.00041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154852    1.469049   14.199346    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445672    3.682386   14.185621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742842    1.466514   14.198522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026721    3.682536   14.205134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317020    4.378062   16.363168    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022228    2.177783   16.331251    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731094    4.414579   16.271286    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460945    2.179512   16.289471    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735022    5.918147   14.193389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020493    8.135109   14.194543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302122    5.895409   14.211176    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583173    8.143235   14.185493    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589698    6.635225   16.276605    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298295    8.843565   16.302855    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022831    6.626185   16.310901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304218    1.457645   14.198399    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585728    3.686957   14.183088    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170398    4.412859   16.263947    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587634    2.184606   16.318402    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162880    5.913790   14.187916    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449070    8.136590   14.181380    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729705    8.857676   16.274128    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445343    6.635559   16.298057    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161622    8.855161   16.260026    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337763    1.804899   19.593689    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171587    2.745972   17.743211    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607632    2.484842   19.960643    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023090    4.587587   19.657867    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193777    4.458160   18.585554    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748623    3.994862   19.633077    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389752    4.928154   18.524945    ( 0.0000,  0.0000,  0.0000)
  55 H      4.773942    1.490834   20.276165    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693431    3.073244   20.305332    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358268    6.178369   19.669715    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353996    7.076365   18.564370    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095938    6.820605   20.108243    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029162    9.007292   19.664448    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195815    8.948793   18.578975    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801170    8.467042   19.698722    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385189    9.323059   18.524230    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663876    5.885206   20.068072    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595839    7.610106   20.074951    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534416    2.664233   19.532915    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037883    4.530727   19.577772    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359376    0.388819   19.532712    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220290    2.297885   20.655285    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487317    7.022155   19.565864    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042250    8.904434   19.574436    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327329    4.848834   19.528802    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099434    6.757134   20.453908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:06:40  -6.28   +inf  -269.715907    2             
iter:   2  19:07:46  -5.96  -3.99  -269.715943    2             
iter:   3  19:08:52  -6.83  -4.08  -269.715669    2             
iter:   4  19:09:58  -7.63  -5.12  -269.715662    2             

Converged after 4 iterations.

Dipole moment: (45.115169, -4.763752, 0.169182) |e|*Ang

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

Kinetic:       -613.711521
Potential:     +459.722444
External:        +0.000000
XC:            -126.444271
Entropy (-ST):   -0.521862
Local:          +10.978617
--------------------------
Free energy:   -269.976593
Extrapolated:  -269.715662

Fermi level: -2.18609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45752    0.23447
  0   296     -2.41937    0.22789
  0   297     -2.27137    0.17529
  0   298     -1.92623    0.01731

  1   295     -2.51704    0.24119
  1   296     -2.47852    0.23726
  1   297     -2.37062    0.21589
  1   298     -2.28455    0.18201



Forces in eV/Ang:
  0 Cu    0.00347   -0.00968    0.02893
  1 Cu    0.00212   -0.00232    0.05079
  2 Cu    0.00592    0.00055    0.04311
  3 Cu   -0.00317    0.00043    0.04172
  4 Cu    0.01308   -0.00793   -0.02339
  5 Cu   -0.00684    0.00560    0.00397
  6 Cu   -0.02319   -0.02176   -0.04605
  7 Cu    0.00450   -0.02172   -0.03915
  8 Cu    0.00045   -0.00128    0.00043
  9 Cu    0.00034   -0.00146   -0.00341
 10 Cu    0.00908   -0.00094   -0.00259
 11 Cu    0.00676   -0.00194    0.00419
 12 Cu    0.02613   -0.04149    0.04706
 13 Cu    0.00884   -0.01223    0.00570
 14 Cu    0.00645   -0.00440   -0.01188
 15 Cu    0.02264   -0.00723   -0.01484
 16 Cu   -0.00511    0.00275    0.05138
 17 Cu    0.00363   -0.00145    0.03866
 18 Cu    0.00295    0.01266    0.02664
 19 Cu   -0.01434    0.00127    0.04514
 20 Cu   -0.01092   -0.04136   -0.00380
 21 Cu    0.00761   -0.01740   -0.00880
 22 Cu   -0.01397    0.00598   -0.06030
 23 Cu    0.00213   -0.00228   -0.00441
 24 Cu    0.00026   -0.00511   -0.00546
 25 Cu    0.00196   -0.01223    0.00991
 26 Cu    0.00036   -0.00271   -0.00400
 27 Cu    0.00292   -0.00807   -0.00857
 28 Cu    0.00117   -0.02052   -0.01760
 29 Cu    0.00722   -0.01641   -0.00717
 30 Cu   -0.00757    0.00097    0.04994
 31 Cu    0.00147   -0.00075    0.03895
 32 Cu    0.00381   -0.00724   -0.06974
 33 Cu    0.00955   -0.02209   -0.08856
 34 Cu   -0.00011   -0.00472   -0.00909
 35 Cu    0.00297    0.00163   -0.01224
 36 Cu    0.01510   -0.00216   -0.01367
 37 Cu    0.02657   -0.02807   -0.05528
 38 Cu    0.00449    0.00364    0.04433
 39 Cu    0.01220    0.00167    0.05100
 40 Cu   -0.00563   -0.00952   -0.04980
 41 Cu    0.01325   -0.01642   -0.05448
 42 Cu    0.00596   -0.00669   -0.03183
 43 Cu    0.00039   -0.00113   -0.00118
 44 Cu    0.00465   -0.00409   -0.00838
 45 Cu    0.00556   -0.00948   -0.01197
 46 Cu    0.00545   -0.00323   -0.01008
 47 Cu    0.00831   -0.01550   -0.01848
 48 H     0.01467    0.06446    0.12215
 49 H    -0.21568    0.25048   -0.44937
 50 H     0.09632    0.05233    0.15141
 51 H    -0.01634    0.01845    0.00132
 52 H    -0.00295   -0.00078    0.00776
 53 H    -0.02321   -0.03029    0.03708
 54 H    -0.00952   -0.01473    0.01309
 55 H    -0.05353   -0.02295   -0.00183
 56 H    -0.03468   -0.02670    0.01339
 57 H     0.01183   -0.01248    0.00302
 58 H     0.00130   -0.00560    0.01247
 59 H    -0.00187   -0.00592    0.01297
 60 H    -0.00983   -0.00777   -0.00362
 61 H    -0.00260   -0.00530    0.00401
 62 H     0.01192   -0.00480    0.00449
 63 H    -0.01664    0.00803    0.00521
 64 H    -0.00086   -0.00273    0.00482
 65 H    -0.00127    0.00177    0.00372
 66 O     0.09256    0.10734    0.30164
 67 O    -0.01057    0.00302    0.00216
 68 O     0.02869   -0.02354   -0.00288
 69 O    -0.08773    0.03346    0.04861
 70 O     0.00671   -0.00820    0.00375
 71 O    -0.00856   -0.01797   -0.00771
 72 O    -0.00396   -0.00148    0.00371
 73 O    -0.00233   -0.00644    0.00011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154863    1.469041   14.199337    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445676    3.682392   14.185620    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742850    1.466514   14.198531    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026728    3.682538   14.205134    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317038    4.378045   16.363195    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022235    2.177787   16.331287    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731108    4.414564   16.271305    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460954    2.179511   16.289503    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735026    5.918142   14.193380    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020492    8.135103   14.194543    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302128    5.895409   14.211175    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583175    8.143226   14.185504    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589704    6.635217   16.276626    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298297    8.843551   16.302867    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022845    6.626188   16.310881    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304210    1.457632   14.198394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585734    3.686965   14.183068    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170406    4.412857   16.263970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587652    2.184609   16.318363    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162884    5.913789   14.187911    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449078    8.136585   14.181376    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729714    8.857672   16.274138    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445350    6.635566   16.298041    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161628    8.855155   16.260035    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337780    1.804902   19.593627    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171492    2.746026   17.743114    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607659    2.484854   19.960610    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023120    4.587604   19.657897    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193836    4.457912   18.585614    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748621    3.994836   19.632986    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389822    4.928179   18.524946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774110    1.490691   20.276246    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693660    3.073054   20.305459    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358318    6.178416   19.669733    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353997    7.076368   18.564391    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095938    6.820540   20.108222    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029197    9.007351   19.664471    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195820    8.948820   18.579002    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801138    8.467126   19.698735    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385248    9.322955   18.524163    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663885    5.885158   20.068014    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595828    7.610084   20.074932    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534433    2.664252   19.532816    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037905    4.530327   19.577851    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359432    0.388810   19.532656    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220596    2.297952   20.655327    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487302    7.022154   19.565890    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042275    8.904447   19.574450    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327358    4.848825   19.528796    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099403    6.757060   20.453848    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:12:35  -6.58   +inf  -269.715846    2             
iter:   2  19:13:41  -6.29  -4.15  -269.715721    2             
iter:   3  19:14:47  -7.21  -4.23  -269.715663    2             
iter:   4  19:15:53  -8.15  -5.16  -269.715667    2             

Converged after 4 iterations.

Dipole moment: (45.114182, -4.766015, 0.168930) |e|*Ang

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

Kinetic:       -613.685126
Potential:     +459.697906
External:        +0.000000
XC:            -126.446067
Entropy (-ST):   -0.521860
Local:          +10.978549
--------------------------
Free energy:   -269.976597
Extrapolated:  -269.715667

Fermi level: -2.18610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45752    0.23446
  0   296     -2.41940    0.22789
  0   297     -2.27139    0.17530
  0   298     -1.92625    0.01731

  1   295     -2.51708    0.24119
  1   296     -2.47855    0.23726
  1   297     -2.37071    0.21592
  1   298     -2.28458    0.18202



Forces in eV/Ang:
  0 Cu    0.00336   -0.00967    0.02934
  1 Cu    0.00202   -0.00181    0.05101
  2 Cu    0.00586    0.00033    0.04365
  3 Cu   -0.00309    0.00090    0.04192
  4 Cu    0.01304   -0.00799   -0.02307
  5 Cu   -0.00700    0.00568    0.00454
  6 Cu   -0.02324   -0.02194   -0.04567
  7 Cu    0.00462   -0.02161   -0.03854
  8 Cu    0.00050   -0.00124    0.00109
  9 Cu    0.00050   -0.00184   -0.00232
 10 Cu    0.00886   -0.00077   -0.00181
 11 Cu    0.00659   -0.00222    0.00527
 12 Cu    0.02594   -0.04144    0.04783
 13 Cu    0.00873   -0.01179    0.00611
 14 Cu    0.00650   -0.00432   -0.01074
 15 Cu    0.02249   -0.00689   -0.01435
 16 Cu   -0.00512    0.00287    0.05129
 17 Cu    0.00380   -0.00180    0.03884
 18 Cu    0.00288    0.01262    0.02650
 19 Cu   -0.01425    0.00079    0.04526
 20 Cu   -0.01065   -0.04116   -0.00355
 21 Cu    0.00759   -0.01755   -0.00879
 22 Cu   -0.01392    0.00606   -0.06042
 23 Cu    0.00209   -0.00251   -0.00325
 24 Cu    0.00025   -0.00485   -0.00485
 25 Cu    0.00186   -0.01229    0.01074
 26 Cu    0.00052   -0.00233   -0.00369
 27 Cu    0.00306   -0.00855   -0.00761
 28 Cu    0.00116   -0.02022   -0.01708
 29 Cu    0.00682   -0.01693   -0.00603
 30 Cu   -0.00740    0.00085    0.05052
 31 Cu    0.00150   -0.00038    0.03927
 32 Cu    0.00386   -0.00734   -0.06899
 33 Cu    0.00965   -0.02229   -0.08810
 34 Cu    0.00006   -0.00452   -0.00845
 35 Cu    0.00300    0.00111   -0.01100
 36 Cu    0.01518   -0.00237   -0.01271
 37 Cu    0.02682   -0.02789   -0.05497
 38 Cu    0.00457    0.00385    0.04419
 39 Cu    0.01193    0.00122    0.05104
 40 Cu   -0.00581   -0.00930   -0.04957
 41 Cu    0.01316   -0.01636   -0.05410
 42 Cu    0.00594   -0.00679   -0.03186
 43 Cu    0.00052   -0.00114   -0.00027
 44 Cu    0.00450   -0.00371   -0.00756
 45 Cu    0.00529   -0.00948   -0.01128
 46 Cu    0.00570   -0.00348   -0.00899
 47 Cu    0.00861   -0.01528   -0.01809
 48 H     0.01454    0.06531    0.12186
 49 H    -0.21576    0.25068   -0.44912
 50 H     0.09662    0.05263    0.15129
 51 H    -0.01626    0.01754    0.00117
 52 H    -0.00322   -0.00111    0.00805
 53 H    -0.02295   -0.03008    0.03722
 54 H    -0.00944   -0.01467    0.01301
 55 H    -0.04988   -0.01661    0.00108
 56 H    -0.03831   -0.02067    0.01122
 57 H     0.01180   -0.01279    0.00306
 58 H     0.00130   -0.00566    0.01262
 59 H    -0.00194   -0.00600    0.01291
 60 H    -0.00980   -0.00789   -0.00353
 61 H    -0.00244   -0.00526    0.00372
 62 H     0.01189   -0.00526    0.00462
 63 H    -0.01661    0.00813    0.00545
 64 H    -0.00088   -0.00329    0.00487
 65 H    -0.00130    0.00144    0.00364
 66 O     0.09284    0.10690    0.30071
 67 O    -0.01150    0.00562    0.00020
 68 O     0.02834   -0.02299   -0.00312
 69 O    -0.08905    0.02639    0.04821
 70 O     0.00665   -0.00813    0.00323
 71 O    -0.00783   -0.01724   -0.00647
 72 O    -0.00407   -0.00152    0.00332
 73 O    -0.00230   -0.00673    0.00021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154876    1.469032   14.199327    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445681    3.682398   14.185622    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742859    1.466515   14.198545    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026736    3.682538   14.205136    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317058    4.378025   16.363230    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022244    2.177793   16.331331    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731124    4.414546   16.271332    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460964    2.179511   16.289542    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735031    5.918134   14.193373    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020491    8.135097   14.194544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302134    5.895408   14.211177    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583176    8.143216   14.185519    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589712    6.635205   16.276655    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298300    8.843535   16.302884    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022860    6.626189   16.310859    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304202    1.457616   14.198390    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585742    3.686973   14.183046    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170417    4.412854   16.264000    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587674    2.184611   16.318316    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162888    5.913788   14.187908    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449088    8.136580   14.181374    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729724    8.857668   16.274151    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445359    6.635572   16.298026    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161637    8.855148   16.260047    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337803    1.804906   19.593549    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171377    2.746094   17.742995    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607698    2.484868   19.960568    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023154    4.587615   19.657934    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193907    4.457602   18.585685    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748622    3.994805   19.632875    ( 0.0000,  0.0000,  0.0000)
  54 H      1.389909    4.928211   18.524944    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774306    1.490489   20.276334    ( 0.0000,  0.0000,  0.0000)
  56 H      4.693956    3.072804   20.305629    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358378    6.178473   19.669755    ( 0.0000,  0.0000,  0.0000)
  58 H      7.353999    7.076372   18.564416    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095937    6.820460   20.108195    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029244    9.007422   19.664499    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195827    8.948854   18.579033    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801100    8.467226   19.698753    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385320    9.322828   18.524081    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663900    5.885100   20.067946    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595811    7.610059   20.074906    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534453    2.664280   19.532693    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037933    4.529843   19.577949    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359498    0.388798   19.532592    ( 0.0000,  0.0000,  0.0000)
  69 O      5.220971    2.298138   20.655381    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487285    7.022151   19.565920    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042303    8.904467   19.574467    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327394    4.848815   19.528789    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099364    6.756956   20.453774    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:18:45  -6.22   +inf  -269.715937    2             
iter:   2  19:19:51  -5.94  -3.97  -269.715952    2             
iter:   3  19:20:57  -6.85  -4.05  -269.715669    2             
iter:   4  19:22:03  -7.88  -5.03  -269.715661    2             

Converged after 4 iterations.

Dipole moment: (45.112809, -4.769274, 0.169371) |e|*Ang

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

Kinetic:       -613.676988
Potential:     +459.689675
External:        +0.000000
XC:            -126.446211
Entropy (-ST):   -0.521869
Local:          +10.978797
--------------------------
Free energy:   -269.976595
Extrapolated:  -269.715661

Fermi level: -2.18582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45726    0.23447
  0   296     -2.41913    0.22790
  0   297     -2.27113    0.17530
  0   298     -1.92594    0.01730

  1   295     -2.51679    0.24119
  1   296     -2.47826    0.23726
  1   297     -2.37040    0.21591
  1   298     -2.28429    0.18201



Forces in eV/Ang:
  0 Cu    0.00344   -0.00970    0.02915
  1 Cu    0.00214   -0.00220    0.05104
  2 Cu    0.00593    0.00054    0.04331
  3 Cu   -0.00323    0.00055    0.04195
  4 Cu    0.01304   -0.00791   -0.02336
  5 Cu   -0.00682    0.00561    0.00404
  6 Cu   -0.02314   -0.02178   -0.04605
  7 Cu    0.00447   -0.02172   -0.03905
  8 Cu    0.00040   -0.00120    0.00096
  9 Cu    0.00030   -0.00165   -0.00285
 10 Cu    0.00894   -0.00095   -0.00223
 11 Cu    0.00677   -0.00202    0.00473
 12 Cu    0.02619   -0.04173    0.04739
 13 Cu    0.00907   -0.01217    0.00588
 14 Cu    0.00647   -0.00438   -0.01162
 15 Cu    0.02261   -0.00727   -0.01479
 16 Cu   -0.00507    0.00274    0.05149
 17 Cu    0.00367   -0.00158    0.03879
 18 Cu    0.00291    0.01266    0.02677
 19 Cu   -0.01436    0.00116    0.04531
 20 Cu   -0.01092   -0.04136   -0.00376
 21 Cu    0.00762   -0.01742   -0.00888
 22 Cu   -0.01391    0.00595   -0.06041
 23 Cu    0.00211   -0.00226   -0.00394
 24 Cu    0.00027   -0.00504   -0.00515
 25 Cu    0.00197   -0.01225    0.01029
 26 Cu    0.00041   -0.00259   -0.00379
 27 Cu    0.00294   -0.00816   -0.00848
 28 Cu    0.00121   -0.02019   -0.01756
 29 Cu    0.00719   -0.01659   -0.00688
 30 Cu   -0.00755    0.00098    0.05014
 31 Cu    0.00151   -0.00062    0.03918
 32 Cu    0.00384   -0.00721   -0.06961
 33 Cu    0.00956   -0.02208   -0.08855
 34 Cu    0.00007   -0.00453   -0.00856
 35 Cu    0.00297    0.00142   -0.01145
 36 Cu    0.01489   -0.00231   -0.01365
 37 Cu    0.02638   -0.02805   -0.05479
 38 Cu    0.00448    0.00365    0.04446
 39 Cu    0.01217    0.00155    0.05114
 40 Cu   -0.00560   -0.00951   -0.04975
 41 Cu    0.01323   -0.01646   -0.05444
 42 Cu    0.00590   -0.00671   -0.03189
 43 Cu    0.00036   -0.00112   -0.00075
 44 Cu    0.00458   -0.00398   -0.00798
 45 Cu    0.00543   -0.00929   -0.01195
 46 Cu    0.00539   -0.00329   -0.00987
 47 Cu    0.00836   -0.01534   -0.01851
 48 H     0.01442    0.06626    0.12127
 49 H    -0.21600    0.25085   -0.44932
 50 H     0.09614    0.05333    0.15140
 51 H    -0.01542    0.01619    0.00116
 52 H    -0.00336   -0.00253    0.00934
 53 H    -0.02264   -0.02980    0.03721
 54 H    -0.00924   -0.01457    0.01306
 55 H    -0.04290   -0.00493    0.00649
 56 H    -0.04405   -0.00997    0.00739
 57 H     0.01183   -0.01298    0.00310
 58 H     0.00130   -0.00563    0.01257
 59 H    -0.00204   -0.00638    0.01276
 60 H    -0.01081   -0.00777   -0.00348
 61 H    -0.00217   -0.00507    0.00245
 62 H     0.01176   -0.00565    0.00466
 63 H    -0.01643    0.00787    0.00553
 64 H    -0.00086   -0.00433    0.00480
 65 H    -0.00104    0.00027    0.00369
 66 O     0.09429    0.10647    0.30044
 67 O    -0.01204    0.00342   -0.00047
 68 O     0.02833   -0.02371   -0.00185
 69 O    -0.08679    0.01617    0.04741
 70 O     0.00677   -0.00780    0.00354
 71 O    -0.00728   -0.01551   -0.00515
 72 O    -0.00356   -0.00124    0.00308
 73 O    -0.00249   -0.00665   -0.00032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154891    1.469022   14.199317    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445688    3.682405   14.185626    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742871    1.466516   14.198561    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026745    3.682539   14.205140    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317084    4.377999   16.363273    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022256    2.177798   16.331385    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731143    4.414527   16.271363    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460977    2.179510   16.289588    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735038    5.918124   14.193364    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020490    8.135089   14.194546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302143    5.895408   14.211179    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583179    8.143203   14.185537    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589721    6.635192   16.276688    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298305    8.843516   16.302902    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022879    6.626190   16.310833    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304193    1.457598   14.198385    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585752    3.686981   14.183022    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170431    4.412851   16.264035    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587700    2.184613   16.318260    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162893    5.913787   14.187905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449100    8.136574   14.181370    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729737    8.857663   16.274166    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445371    6.635578   16.298006    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161647    8.855140   16.260060    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337836    1.804916   19.593447    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171234    2.746182   17.742847    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607751    2.484890   19.960513    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023197    4.587614   19.657978    ( 0.0000,  0.0000,  0.0000)
  52 H      4.193993    4.457209   18.585774    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748628    3.994770   19.632739    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390020    4.928250   18.524938    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774571    1.490269   20.276458    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694312    3.072528   20.305836    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358452    6.178541   19.669782    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354001    7.076377   18.564448    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095936    6.820359   20.108161    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029301    9.007511   19.664535    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195838    8.948896   18.579064    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801055    8.467345   19.698775    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385408    9.322671   18.523981    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663923    5.885025   20.067864    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595789    7.610027   20.074871    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534486    2.664319   19.532541    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037967    4.529241   19.578068    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359575    0.388780   19.532523    ( 0.0000,  0.0000,  0.0000)
  69 O      5.221443    2.298422   20.655446    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487265    7.022150   19.565958    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042339    8.904503   19.574497    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327441    4.848806   19.528781    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099314    6.756815   20.453680    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:24:55  -6.69   +inf  -269.715708    2             
iter:   2  19:26:01  -7.29  -4.60  -269.715655    2             
iter:   3  19:27:07  -8.06  -4.69  -269.715654    2             

Converged after 3 iterations.

Dipole moment: (45.111271, -4.774626, 0.169407) |e|*Ang

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

Kinetic:       -613.698422
Potential:     +459.707237
External:        +0.000000
XC:            -126.442729
Entropy (-ST):   -0.521842
Local:          +10.979180
--------------------------
Free energy:   -269.976576
Extrapolated:  -269.715654

Fermi level: -2.18560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45703    0.23447
  0   296     -2.41892    0.22790
  0   297     -2.27091    0.17530
  0   298     -1.92579    0.01731

  1   295     -2.51654    0.24119
  1   296     -2.47803    0.23726
  1   297     -2.37024    0.21593
  1   298     -2.28411    0.18203



Forces in eV/Ang:
  0 Cu    0.00328   -0.00983    0.02984
  1 Cu    0.00196   -0.00153    0.05148
  2 Cu    0.00579    0.00003    0.04426
  3 Cu   -0.00305    0.00115    0.04233
  4 Cu    0.01305   -0.00788   -0.02246
  5 Cu   -0.00713    0.00555    0.00526
  6 Cu   -0.02324   -0.02193   -0.04508
  7 Cu    0.00471   -0.02172   -0.03783
  8 Cu    0.00027   -0.00115    0.00075
  9 Cu    0.00039   -0.00197   -0.00247
 10 Cu    0.00875   -0.00069   -0.00244
 11 Cu    0.00656   -0.00222    0.00495
 12 Cu    0.02596   -0.04165    0.04717
 13 Cu    0.00905   -0.01162    0.00509
 14 Cu    0.00624   -0.00387   -0.01158
 15 Cu    0.02251   -0.00671   -0.01563
 16 Cu   -0.00511    0.00314    0.05158
 17 Cu    0.00390   -0.00198    0.03930
 18 Cu    0.00284    0.01278    0.02677
 19 Cu   -0.01416    0.00051    0.04571
 20 Cu   -0.01043   -0.04120   -0.00309
 21 Cu    0.00766   -0.01750   -0.00845
 22 Cu   -0.01392    0.00629   -0.06014
 23 Cu    0.00204   -0.00245   -0.00351
 24 Cu    0.00035   -0.00485   -0.00552
 25 Cu    0.00185   -0.01231    0.01021
 26 Cu    0.00058   -0.00211   -0.00457
 27 Cu    0.00315   -0.00864   -0.00867
 28 Cu    0.00116   -0.02015   -0.01820
 29 Cu    0.00653   -0.01731   -0.00650
 30 Cu   -0.00724    0.00061    0.05113
 31 Cu    0.00151   -0.00021    0.03978
 32 Cu    0.00391   -0.00761   -0.06827
 33 Cu    0.00967   -0.02228   -0.08758
 34 Cu    0.00039   -0.00437   -0.00895
 35 Cu    0.00303    0.00090   -0.01108
 36 Cu    0.01522   -0.00227   -0.01378
 37 Cu    0.02648   -0.02765   -0.05517
 38 Cu    0.00459    0.00417    0.04447
 39 Cu    0.01174    0.00096    0.05141
 40 Cu   -0.00600   -0.00931   -0.04913
 41 Cu    0.01313   -0.01649   -0.05366
 42 Cu    0.00589   -0.00670   -0.03156
 43 Cu    0.00050   -0.00107   -0.00065
 44 Cu    0.00431   -0.00373   -0.00818
 45 Cu    0.00519   -0.00956   -0.01239
 46 Cu    0.00576   -0.00390   -0.00964
 47 Cu    0.00862   -0.01536   -0.01949
 48 H     0.01415    0.06785    0.12062
 49 H    -0.21619    0.25118   -0.44920
 50 H     0.09634    0.05412    0.15130
 51 H    -0.01497    0.01472    0.00103
 52 H    -0.00365   -0.00401    0.01029
 53 H    -0.02224   -0.02955    0.03724
 54 H    -0.00892   -0.01447    0.01327
 55 H    -0.03392    0.00948    0.01363
 56 H    -0.05215    0.00373    0.00205
 57 H     0.01194   -0.01330    0.00321
 58 H     0.00130   -0.00569    0.01265
 59 H    -0.00225   -0.00680    0.01262
 60 H    -0.01117   -0.00765   -0.00319
 61 H    -0.00194   -0.00490    0.00236
 62 H     0.01143   -0.00640    0.00495
 63 H    -0.01620    0.00762    0.00613
 64 H    -0.00113   -0.00577    0.00450
 65 H    -0.00078   -0.00101    0.00385
 66 O     0.09641    0.10560    0.29924
 67 O    -0.01394    0.00250   -0.00318
 68 O     0.02804   -0.02395   -0.00095
 69 O    -0.08554   -0.00988    0.04622
 70 O     0.00682   -0.00740    0.00365
 71 O    -0.00551   -0.01362   -0.00222
 72 O    -0.00275   -0.00084    0.00242
 73 O    -0.00264   -0.00613   -0.00077

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154908    1.469010   14.199305    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445695    3.682411   14.185635    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742883    1.466519   14.198579    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026756    3.682539   14.205146    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317115    4.377966   16.363325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022274    2.177806   16.331447    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731165    4.414506   16.271400    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460992    2.179510   16.289637    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735046    5.918112   14.193357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020489    8.135080   14.194545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302154    5.895407   14.211182    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583182    8.143191   14.185554    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589734    6.635174   16.276726    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298310    8.843496   16.302920    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022898    6.626186   16.310803    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304184    1.457577   14.198379    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585765    3.686989   14.182996    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170448    4.412848   16.264073    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587730    2.184616   16.318193    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162900    5.913785   14.187903    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449113    8.136567   14.181365    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729751    8.857656   16.274180    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445386    6.635582   16.297983    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161660    8.855130   16.260068    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337879    1.804944   19.593314    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171062    2.746295   17.742664    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607822    2.484925   19.960445    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023256    4.587591   19.658030    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194095    4.456714   18.585889    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748640    3.994732   19.632573    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390159    4.928299   18.524929    ( 0.0000,  0.0000,  0.0000)
  55 H      4.774964    1.490108   20.276661    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694689    3.072298   20.306054    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358543    6.178621   19.669817    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354004    7.076383   18.564489    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095933    6.820232   20.108119    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029368    9.007621   19.664580    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195854    8.948949   18.579094    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800998    8.467481   19.698805    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385517    9.322479   18.523863    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663954    5.884922   20.067764    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595763    7.609978   20.074829    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534547    2.664368   19.532348    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037997    4.528498   19.578196    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359664    0.388751   19.532453    ( 0.0000,  0.0000,  0.0000)
  69 O      5.222034    2.298676   20.655517    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487243    7.022152   19.566004    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042393    8.904568   19.574555    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327504    4.848799   19.528768    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099248    6.756635   20.453559    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:31:06  -6.11   +inf  -269.715694    2             
iter:   2  19:32:12  -6.21  -4.10  -269.715739    2             
iter:   3  19:33:18  -7.06  -4.18  -269.715589    2             
iter:   4  19:34:24  -7.64  -4.98  -269.715603    2             

Converged after 4 iterations.

Dipole moment: (45.108963, -4.782415, 0.169606) |e|*Ang

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

Kinetic:       -613.659825
Potential:     +459.671021
External:        +0.000000
XC:            -126.445552
Entropy (-ST):   -0.521872
Local:          +10.979690
--------------------------
Free energy:   -269.976539
Extrapolated:  -269.715603

Fermi level: -2.18536

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45680    0.23447
  0   296     -2.41870    0.22790
  0   297     -2.27070    0.17532
  0   298     -1.92546    0.01730

  1   295     -2.51631    0.24119
  1   296     -2.47781    0.23726
  1   297     -2.37002    0.21593
  1   298     -2.28382    0.18201



Forces in eV/Ang:
  0 Cu    0.00355   -0.00964    0.03017
  1 Cu    0.00227   -0.00261    0.05215
  2 Cu    0.00603    0.00084    0.04416
  3 Cu   -0.00335    0.00019    0.04309
  4 Cu    0.01301   -0.00797   -0.02309
  5 Cu   -0.00655    0.00557    0.00411
  6 Cu   -0.02306   -0.02176   -0.04587
  7 Cu    0.00427   -0.02183   -0.03904
  8 Cu    0.00044   -0.00115    0.00130
  9 Cu    0.00022   -0.00167   -0.00291
 10 Cu    0.00890   -0.00111   -0.00220
 11 Cu    0.00682   -0.00195    0.00473
 12 Cu    0.02629   -0.04171    0.04686
 13 Cu    0.00925   -0.01282    0.00557
 14 Cu    0.00652   -0.00411   -0.01197
 15 Cu    0.02270   -0.00790   -0.01527
 16 Cu   -0.00499    0.00252    0.05280
 17 Cu    0.00355   -0.00137    0.03989
 18 Cu    0.00296    0.01264    0.02814
 19 Cu   -0.01448    0.00155    0.04637
 20 Cu   -0.01121   -0.04142   -0.00345
 21 Cu    0.00762   -0.01731   -0.00845
 22 Cu   -0.01389    0.00583   -0.05997
 23 Cu    0.00214   -0.00209   -0.00407
 24 Cu    0.00022   -0.00506   -0.00510
 25 Cu    0.00203   -0.01225    0.01035
 26 Cu    0.00039   -0.00275   -0.00358
 27 Cu    0.00283   -0.00780   -0.00909
 28 Cu    0.00125   -0.02002   -0.01765
 29 Cu    0.00736   -0.01641   -0.00693
 30 Cu   -0.00775    0.00120    0.05095
 31 Cu    0.00150   -0.00084    0.04015
 32 Cu    0.00379   -0.00705   -0.06959
 33 Cu    0.00956   -0.02200   -0.08847
 34 Cu    0.00008   -0.00443   -0.00826
 35 Cu    0.00292    0.00158   -0.01123
 36 Cu    0.01470   -0.00214   -0.01456
 37 Cu    0.02618   -0.02866   -0.05481
 38 Cu    0.00436    0.00339    0.04582
 39 Cu    0.01240    0.00191    0.05236
 40 Cu   -0.00537   -0.00961   -0.04937
 41 Cu    0.01330   -0.01646   -0.05421
 42 Cu    0.00591   -0.00668   -0.03143
 43 Cu    0.00023   -0.00108   -0.00071
 44 Cu    0.00465   -0.00402   -0.00789
 45 Cu    0.00543   -0.00907   -0.01217
 46 Cu    0.00520   -0.00304   -0.01011
 47 Cu    0.00828   -0.01529   -0.01871
 48 H     0.01457    0.06832    0.12002
 49 H    -0.21646    0.25131   -0.44926
 50 H     0.09609    0.05435    0.15144
 51 H    -0.01406    0.01299    0.00074
 52 H    -0.00414   -0.00506    0.01150
 53 H    -0.02167   -0.02908    0.03746
 54 H    -0.00873   -0.01426    0.01351
 55 H    -0.02555    0.02186    0.02030
 56 H    -0.05909    0.01399   -0.00261
 57 H     0.01187   -0.01359    0.00322
 58 H     0.00128   -0.00557    0.01259
 59 H    -0.00241   -0.00705    0.01248
 60 H    -0.01264   -0.00743   -0.00281
 61 H    -0.00157   -0.00457    0.00190
 62 H     0.01109   -0.00740    0.00515
 63 H    -0.01618    0.00758    0.00741
 64 H    -0.00178   -0.00797    0.00390
 65 H    -0.00025   -0.00272    0.00423
 66 O     0.09887    0.10351    0.29979
 67 O    -0.01478    0.00421   -0.00484
 68 O     0.02882   -0.02281   -0.00197
 69 O    -0.08393   -0.05332    0.04456
 70 O     0.00644   -0.00692    0.00349
 71 O    -0.00475   -0.01312   -0.00222
 72 O    -0.00351   -0.00065    0.00194
 73 O    -0.00237   -0.00216   -0.00070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154928    1.468996   14.199294    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445704    3.682418   14.185645    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742897    1.466521   14.198602    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026769    3.682540   14.205154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317153    4.377925   16.363386    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022297    2.177810   16.331519    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731191    4.414484   16.271441    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461012    2.179506   16.289692    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735055    5.918098   14.193349    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020488    8.135069   14.194545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302167    5.895405   14.211186    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583185    8.143176   14.185577    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589748    6.635155   16.276767    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298317    8.843473   16.302940    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022923    6.626182   16.310766    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304174    1.457553   14.198375    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585780    3.686999   14.182968    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170467    4.412844   16.264111    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587763    2.184615   16.318114    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162907    5.913784   14.187902    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449128    8.136558   14.181359    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729769    8.857650   16.274194    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445403    6.635587   16.297954    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161674    8.855118   16.260076    ( 0.0000,  0.0000,  0.0000)
  48 H      0.337936    1.804994   19.593144    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170856    2.746437   17.742443    ( 0.0000,  0.0000,  0.0000)
  50 H      6.607912    2.484979   19.960360    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023335    4.587534   19.658089    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194210    4.456102   18.586040    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748665    3.994693   19.632377    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390330    4.928359   18.524920    ( 0.0000,  0.0000,  0.0000)
  55 H      4.775550    1.490087   20.276994    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695049    3.072182   20.306259    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358652    6.178711   19.669861    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354008    7.076389   18.564537    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095928    6.820073   20.108066    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029438    9.007755   19.664639    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195878    8.949015   18.579118    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800929    8.467630   19.698843    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385647    9.322250   18.523735    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663989    5.884776   20.067641    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595735    7.609902   20.074779    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534657    2.664414   19.532116    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038018    4.527609   19.578322    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359771    0.388719   19.532377    ( 0.0000,  0.0000,  0.0000)
  69 O      5.222770    2.298629   20.655582    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487216    7.022161   19.566059    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042473    8.904668   19.574644    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327582    4.848797   19.528746    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099169    6.756434   20.453409    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:38:22  -6.24   +inf  -269.715662    2             
iter:   2  19:39:28  -7.12  -4.51  -269.715649    2             
iter:   3  19:40:34  -7.78  -4.61  -269.715614    2             

Converged after 3 iterations.

Dipole moment: (45.105926, -4.794147, 0.170191) |e|*Ang

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

Kinetic:       -613.828182
Potential:     +459.819741
External:        +0.000000
XC:            -126.427193
Entropy (-ST):   -0.521825
Local:          +10.980933
--------------------------
Free energy:   -269.976526
Extrapolated:  -269.715614

Fermi level: -2.18581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45720    0.23446
  0   296     -2.41913    0.22790
  0   297     -2.27109    0.17529
  0   298     -1.92599    0.01731

  1   295     -2.51682    0.24119
  1   296     -2.47820    0.23725
  1   297     -2.37026    0.21587
  1   298     -2.28434    0.18204



Forces in eV/Ang:
  0 Cu    0.00303   -0.00991    0.02735
  1 Cu    0.00150   -0.00057    0.04854
  2 Cu    0.00557   -0.00074    0.04220
  3 Cu   -0.00257    0.00192    0.03922
  4 Cu    0.01322   -0.00774   -0.02297
  5 Cu   -0.00761    0.00556    0.00501
  6 Cu   -0.02363   -0.02205   -0.04539
  7 Cu    0.00517   -0.02158   -0.03800
  8 Cu   -0.00014   -0.00091    0.00065
  9 Cu    0.00054   -0.00229   -0.00173
 10 Cu    0.00865   -0.00016   -0.00269
 11 Cu    0.00627   -0.00249    0.00519
 12 Cu    0.02582   -0.04191    0.04772
 13 Cu    0.00938   -0.01108    0.00531
 14 Cu    0.00569   -0.00334   -0.01124
 15 Cu    0.02231   -0.00581   -0.01568
 16 Cu   -0.00534    0.00373    0.04838
 17 Cu    0.00422   -0.00240    0.03670
 18 Cu    0.00279    0.01276    0.02336
 19 Cu   -0.01377   -0.00043    0.04300
 20 Cu   -0.00953   -0.04101   -0.00392
 21 Cu    0.00781   -0.01774   -0.00956
 22 Cu   -0.01407    0.00695   -0.06149
 23 Cu    0.00196   -0.00289   -0.00278
 24 Cu    0.00070   -0.00462   -0.00587
 25 Cu    0.00168   -0.01245    0.01012
 26 Cu    0.00066   -0.00141   -0.00564
 27 Cu    0.00345   -0.00909   -0.00790
 28 Cu    0.00111   -0.01991   -0.01776
 29 Cu    0.00568   -0.01806   -0.00526
 30 Cu   -0.00676    0.00005    0.04921
 31 Cu    0.00149    0.00023    0.03718
 32 Cu    0.00398   -0.00836   -0.06830
 33 Cu    0.00996   -0.02253   -0.08784
 34 Cu    0.00090   -0.00409   -0.00931
 35 Cu    0.00306    0.00013   -0.01044
 36 Cu    0.01573   -0.00236   -0.01313
 37 Cu    0.02642   -0.02728   -0.05438
 38 Cu    0.00488    0.00488    0.04101
 39 Cu    0.01105    0.00015    0.04841
 40 Cu   -0.00682   -0.00896   -0.05020
 41 Cu    0.01308   -0.01657   -0.05464
 42 Cu    0.00592   -0.00676   -0.03278
 43 Cu    0.00066   -0.00113   -0.00034
 44 Cu    0.00385   -0.00351   -0.00842
 45 Cu    0.00518   -0.00982   -0.01124
 46 Cu    0.00617   -0.00479   -0.00838
 47 Cu    0.00867   -0.01529   -0.01925
 48 H     0.01510    0.06901    0.11925
 49 H    -0.21667    0.25185   -0.44861
 50 H     0.09804    0.05430    0.15051
 51 H    -0.01551    0.01082    0.00041
 52 H    -0.00433   -0.00741    0.01002
 53 H    -0.02116   -0.02897    0.03741
 54 H    -0.00832   -0.01411    0.01359
 55 H    -0.02382    0.01894    0.02088
 56 H    -0.05859    0.01290   -0.00284
 57 H     0.01182   -0.01371    0.00326
 58 H     0.00126   -0.00561    0.01282
 59 H    -0.00275   -0.00721    0.01232
 60 H    -0.01123   -0.00736   -0.00230
 61 H    -0.00156   -0.00434    0.00511
 62 H     0.01077   -0.00833    0.00560
 63 H    -0.01585    0.00733    0.00890
 64 H    -0.00177   -0.00869    0.00370
 65 H    -0.00030   -0.00322    0.00423
 66 O     0.10016    0.10439    0.29668
 67 O    -0.01546   -0.00213   -0.00651
 68 O     0.02905   -0.02331   -0.00263
 69 O    -0.08156   -0.08445    0.04280
 70 O     0.00655   -0.00641    0.00333
 71 O    -0.00335   -0.01279   -0.00170
 72 O    -0.00186    0.00012    0.00053
 73 O    -0.00198   -0.00076   -0.00121

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154948    1.468982   14.199279    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445715    3.682422   14.185667    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742912    1.466529   14.198626    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026783    3.682537   14.205168    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317197    4.377872   16.363462    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022329    2.177821   16.331602    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731217    4.414464   16.271491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461034    2.179510   16.289751    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735066    5.918076   14.193347    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020491    8.135059   14.194541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302181    5.895401   14.211191    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583191    8.143166   14.185592    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589768    6.635127   16.276820    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298326    8.843448   16.302962    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022943    6.626167   16.310733    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304170    1.457529   14.198366    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585798    3.687001   14.182943    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170495    4.412840   16.264158    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587801    2.184618   16.318026    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162916    5.913782   14.187905    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449142    8.136550   14.181349    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729788    8.857640   16.274216    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445429    6.635582   16.297928    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161693    8.855104   16.260080    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338015    1.805076   19.592927    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170611    2.746621   17.742174    ( 0.0000,  0.0000,  0.0000)
  50 H      6.608041    2.485055   19.960253    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023429    4.587425   19.658155    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194341    4.455342   18.586220    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748705    3.994653   19.632146    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390542    4.928433   18.524910    ( 0.0000,  0.0000,  0.0000)
  55 H      4.776370    1.490211   20.277482    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695390    3.072188   20.306446    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358783    6.178813   19.669914    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354013    7.076397   18.564597    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095917    6.819878   20.108002    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029521    9.007919   19.664716    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195910    8.949097   18.579159    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800844    8.467785   19.698896    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385803    9.321976   18.523605    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664031    5.884574   20.067488    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595704    7.609790   20.074723    ( 0.0000,  0.0000,  0.0000)
  66 O      7.534836    2.664469   19.531822    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038024    4.526507   19.578436    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359902    0.388677   19.532290    ( 0.0000,  0.0000,  0.0000)
  69 O      5.223687    2.298008   20.655627    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487184    7.022180   19.566122    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042592    8.904810   19.574773    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327686    4.848807   19.528706    ( 0.0000,  0.0000,  0.0000)
  73 O      5.099076    6.756222   20.453224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:45:21  -5.45   +inf  -269.715872    3             
iter:   2  19:46:27  -6.46  -4.19  -269.715655    2             
iter:   3  19:47:33  -6.91  -4.33  -269.715611    2             
iter:   4  19:48:39  -6.10  -4.48  -269.715599    2             
iter:   5  19:49:45  -7.36  -4.78  -269.715596    2             
iter:   6  19:50:51  -7.61  -5.00  -269.715613    2             

Converged after 6 iterations.

Dipole moment: (45.101549, -4.809901, 0.169796) |e|*Ang

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

Kinetic:       -613.859152
Potential:     +459.848020
External:        +0.000000
XC:            -126.423534
Entropy (-ST):   -0.521811
Local:          +10.979959
--------------------------
Free energy:   -269.976518
Extrapolated:  -269.715613

Fermi level: -2.18601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45738    0.23446
  0   296     -2.41935    0.22790
  0   297     -2.27131    0.17530
  0   298     -1.92621    0.01732

  1   295     -2.51706    0.24120
  1   296     -2.47843    0.23726
  1   297     -2.37049    0.21588
  1   298     -2.28457    0.18205



Forces in eV/Ang:
  0 Cu    0.00312   -0.00975    0.02763
  1 Cu    0.00175   -0.00123    0.04911
  2 Cu    0.00585   -0.00002    0.04218
  3 Cu   -0.00298    0.00138    0.03993
  4 Cu    0.01299   -0.00780   -0.02278
  5 Cu   -0.00712    0.00573    0.00482
  6 Cu   -0.02336   -0.02181   -0.04531
  7 Cu    0.00462   -0.02152   -0.03824
  8 Cu    0.00034   -0.00084    0.00142
  9 Cu    0.00044   -0.00236   -0.00190
 10 Cu    0.00871   -0.00037   -0.00179
 11 Cu    0.00660   -0.00250    0.00541
 12 Cu    0.02583   -0.04111    0.04797
 13 Cu    0.00900   -0.01232    0.00566
 14 Cu    0.00623   -0.00352   -0.01069
 15 Cu    0.02228   -0.00695   -0.01509
 16 Cu   -0.00509    0.00318    0.04938
 17 Cu    0.00408   -0.00220    0.03728
 18 Cu    0.00273    0.01263    0.02456
 19 Cu   -0.01414    0.00022    0.04360
 20 Cu   -0.01011   -0.04132   -0.00361
 21 Cu    0.00776   -0.01774   -0.00904
 22 Cu   -0.01390    0.00639   -0.06079
 23 Cu    0.00206   -0.00287   -0.00315
 24 Cu    0.00049   -0.00450   -0.00510
 25 Cu    0.00207   -0.01278    0.01064
 26 Cu    0.00068   -0.00196   -0.00441
 27 Cu    0.00315   -0.00860   -0.00721
 28 Cu    0.00141   -0.01963   -0.01669
 29 Cu    0.00643   -0.01765   -0.00417
 30 Cu   -0.00715    0.00060    0.04908
 31 Cu    0.00163    0.00002    0.03752
 32 Cu    0.00406   -0.00769   -0.06855
 33 Cu    0.00994   -0.02222   -0.08791
 34 Cu    0.00048   -0.00397   -0.00831
 35 Cu    0.00301    0.00073   -0.01040
 36 Cu    0.01550   -0.00233   -0.01320
 37 Cu    0.02720   -0.02920   -0.05539
 38 Cu    0.00469    0.00419    0.04217
 39 Cu    0.01156    0.00070    0.04918
 40 Cu   -0.00616   -0.00935   -0.04973
 41 Cu    0.01304   -0.01658   -0.05441
 42 Cu    0.00583   -0.00690   -0.03222
 43 Cu    0.00030   -0.00137   -0.00024
 44 Cu    0.00414   -0.00337   -0.00781
 45 Cu    0.00538   -0.00925   -0.00974
 46 Cu    0.00589   -0.00402   -0.00754
 47 Cu    0.00837   -0.01481   -0.01773
 48 H     0.01684    0.06699    0.11995
 49 H    -0.21678    0.25205   -0.44743
 50 H     0.10039    0.05414    0.14992
 51 H    -0.01692    0.00951    0.00006
 52 H    -0.00496   -0.00452    0.00743
 53 H    -0.02075   -0.02830    0.03870
 54 H    -0.00906   -0.01370    0.01328
 55 H    -0.03865   -0.00335    0.00921
 56 H    -0.04502   -0.00956    0.00716
 57 H     0.01085   -0.01422    0.00311
 58 H     0.00125   -0.00566    0.01266
 59 H    -0.00226   -0.00659    0.01235
 60 H    -0.01012   -0.00865   -0.00230
 61 H    -0.00190   -0.00491    0.00802
 62 H     0.01145   -0.00965    0.00570
 63 H    -0.01653    0.00869    0.01091
 64 H    -0.00252   -0.01006    0.00389
 65 H    -0.00154   -0.00192    0.00344
 66 O     0.09329    0.10664    0.30122
 67 O    -0.01113    0.02110   -0.00147
 68 O     0.02896   -0.01819   -0.00915
 69 O    -0.09500   -0.02605    0.04558
 70 O     0.00595   -0.00843    0.00310
 71 O    -0.00629   -0.01942   -0.01009
 72 O    -0.00727   -0.00070    0.00295
 73 O    -0.00011    0.00261    0.00244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154971    1.468969   14.199267    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445729    3.682420   14.185702    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742928    1.466543   14.198660    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026798    3.682529   14.205192    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317247    4.377815   16.363561    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022368    2.177830   16.331704    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731246    4.414446   16.271558    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461058    2.179515   16.289822    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735079    5.918045   14.193353    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020496    8.135052   14.194538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302199    5.895392   14.211200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583199    8.143158   14.185609    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589794    6.635092   16.276896    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298338    8.843426   16.302997    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022963    6.626141   16.310716    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304167    1.457505   14.198361    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585821    3.686999   14.182922    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170533    4.412834   16.264218    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587854    2.184609   16.317918    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162926    5.913777   14.187914    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449155    8.136546   14.181340    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729811    8.857629   16.274262    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445463    6.635571   16.297916    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161716    8.855093   16.260092    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338141    1.805179   19.592647    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170331    2.746849   17.741879    ( 0.0000,  0.0000,  0.0000)
  50 H      6.608243    2.485158   19.960100    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023530    4.587233   19.658225    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194485    4.454416   18.586414    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748773    3.994620   19.631879    ( 0.0000,  0.0000,  0.0000)
  54 H      1.390803    4.928529   18.524896    ( 0.0000,  0.0000,  0.0000)
  55 H      4.777360    1.490307   20.278061    ( 0.0000,  0.0000,  0.0000)
  56 H      4.695841    3.072139   20.306710    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358931    6.178927   19.669978    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354020    7.076406   18.564670    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095903    6.819639   20.107924    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029633    9.008112   19.664819    ( 0.0000,  0.0000,  0.0000)
  61 H      4.195950    8.949195   18.579248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800743    8.467935   19.698968    ( 0.0000,  0.0000,  0.0000)
  63 H      1.385983    9.321659   18.523493    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664074    5.884285   20.067296    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595658    7.609646   20.074651    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535039    2.664551   19.531473    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038053    4.525343   19.578579    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360061    0.388675   19.532124    ( 0.0000,  0.0000,  0.0000)
  69 O      5.224726    2.297186   20.655669    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487138    7.022196   19.566195    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042736    8.904945   19.574871    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327774    4.848823   19.528663    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098982    6.756026   20.453025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  19:53:24  -5.70   +inf  -269.715628    3             
iter:   2  19:54:30  -6.22  -4.10  -269.715648    2             
iter:   3  19:55:36  -7.03  -4.13  -269.715499    2             
iter:   4  19:56:42  -6.05  -4.49  -269.715596    3             
iter:   5  19:57:48  -7.61  -4.79  -269.715550    2             

Converged after 5 iterations.

Dipole moment: (45.096032, -4.824394, 0.170262) |e|*Ang

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

Kinetic:       -613.920732
Potential:     +459.901206
External:        +0.000000
XC:            -126.418062
Entropy (-ST):   -0.521809
Local:          +10.982942
--------------------------
Free energy:   -269.976455
Extrapolated:  -269.715550

Fermi level: -2.18550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45687    0.23446
  0   296     -2.41886    0.22791
  0   297     -2.27082    0.17531
  0   298     -1.92569    0.01732

  1   295     -2.51655    0.24120
  1   296     -2.47791    0.23726
  1   297     -2.37001    0.21589
  1   298     -2.28406    0.18206



Forces in eV/Ang:
  0 Cu    0.00313   -0.00936    0.02812
  1 Cu    0.00135   -0.00142    0.04939
  2 Cu    0.00590    0.00001    0.04280
  3 Cu   -0.00242    0.00111    0.04003
  4 Cu    0.01325   -0.00795   -0.02257
  5 Cu   -0.00703    0.00565    0.00485
  6 Cu   -0.02384   -0.02203   -0.04502
  7 Cu    0.00473   -0.02156   -0.03812
  8 Cu    0.00010   -0.00103    0.00131
  9 Cu    0.00067   -0.00219   -0.00190
 10 Cu    0.00888   -0.00052   -0.00213
 11 Cu    0.00630   -0.00228    0.00509
 12 Cu    0.02557   -0.04093    0.04828
 13 Cu    0.00922   -0.01218    0.00566
 14 Cu    0.00590   -0.00262   -0.01056
 15 Cu    0.02265   -0.00681   -0.01536
 16 Cu   -0.00546    0.00309    0.04987
 17 Cu    0.00408   -0.00177    0.03797
 18 Cu    0.00284    0.01222    0.02486
 19 Cu   -0.01405    0.00043    0.04441
 20 Cu   -0.00992   -0.04104   -0.00336
 21 Cu    0.00783   -0.01776   -0.00867
 22 Cu   -0.01419    0.00685   -0.06045
 23 Cu    0.00221   -0.00264   -0.00272
 24 Cu    0.00068   -0.00473   -0.00495
 25 Cu    0.00170   -0.01231    0.01060
 26 Cu    0.00042   -0.00192   -0.00448
 27 Cu    0.00309   -0.00807   -0.00679
 28 Cu    0.00122   -0.02050   -0.01661
 29 Cu    0.00602   -0.01747   -0.00350
 30 Cu   -0.00721    0.00070    0.04984
 31 Cu    0.00148   -0.00038    0.03794
 32 Cu    0.00388   -0.00820   -0.06842
 33 Cu    0.01022   -0.02250   -0.08765
 34 Cu    0.00050   -0.00424   -0.00871
 35 Cu    0.00290    0.00069   -0.01046
 36 Cu    0.01581   -0.00163   -0.01304
 37 Cu    0.02643   -0.02888   -0.05462
 38 Cu    0.00493    0.00415    0.04253
 39 Cu    0.01147    0.00096    0.04979
 40 Cu   -0.00657   -0.00900   -0.04962
 41 Cu    0.01325   -0.01641   -0.05424
 42 Cu    0.00607   -0.00688   -0.03184
 43 Cu    0.00042   -0.00105   -0.00004
 44 Cu    0.00417   -0.00362   -0.00757
 45 Cu    0.00543   -0.01016   -0.00978
 46 Cu    0.00613   -0.00407   -0.00670
 47 Cu    0.00840   -0.01581   -0.01755
 48 H     0.01869    0.06545    0.11870
 49 H    -0.21723    0.25255   -0.44782
 50 H     0.10118    0.05227    0.14924
 51 H    -0.01811    0.00627   -0.00024
 52 H    -0.00486   -0.00912    0.00566
 53 H    -0.02032   -0.02860    0.03834
 54 H    -0.00828   -0.01323    0.01255
 55 H    -0.05030   -0.03416   -0.00283
 56 H    -0.02853   -0.03363    0.01708
 57 H     0.01052   -0.01340    0.00290
 58 H     0.00113   -0.00541    0.01222
 59 H    -0.00233   -0.00627    0.01178
 60 H    -0.00880   -0.00826   -0.00219
 61 H    -0.00120   -0.00434    0.00801
 62 H     0.01301   -0.00737    0.00503
 63 H    -0.01568    0.00802    0.00856
 64 H    -0.00079   -0.00744    0.00504
 65 H    -0.00210   -0.00106    0.00237
 66 O     0.09384    0.10935    0.29955
 67 O    -0.00956    0.00485    0.00120
 68 O     0.02869   -0.02168   -0.00610
 69 O    -0.08590   -0.00252    0.04684
 70 O     0.00700   -0.00770    0.00302
 71 O    -0.00799   -0.01835   -0.01181
 72 O    -0.00349    0.00034    0.00156
 73 O    -0.00028   -0.00005    0.00033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154996    1.468955   14.199257    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445748    3.682414   14.185752    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742948    1.466561   14.198701    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026812    3.682519   14.205223    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317302    4.377752   16.363688    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022416    2.177838   16.331825    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731277    4.414441   16.271645    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461087    2.179521   16.289901    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735097    5.918006   14.193369    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020506    8.135044   14.194538    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302220    5.895381   14.211216    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583208    8.143152   14.185626    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589824    6.635053   16.277000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298352    8.843396   16.303048    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022979    6.626104   16.310724    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304168    1.457479   14.198356    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585847    3.686991   14.182905    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170583    4.412833   16.264293    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587913    2.184590   16.317795    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162937    5.913771   14.187933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449168    8.136542   14.181333    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729839    8.857606   16.274333    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445509    6.635552   16.297929    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161742    8.855073   16.260116    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338344    1.805293   19.592290    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170009    2.747142   17.741535    ( 0.0000,  0.0000,  0.0000)
  50 H      6.608539    2.485274   19.959894    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023627    4.586919   19.658297    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194644    4.453270   18.586600    ( 0.0000,  0.0000,  0.0000)
  53 H      0.748875    3.994593   19.631570    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391124    4.928652   18.524871    ( 0.0000,  0.0000,  0.0000)
  55 H      4.778405    1.490040   20.278608    ( 0.0000,  0.0000,  0.0000)
  56 H      4.696590    3.071767   20.307167    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359096    6.179061   19.670053    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354027    7.076417   18.564751    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095887    6.819357   20.107826    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029793    9.008341   19.664949    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196004    8.949314   18.579388    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800646    8.468102   19.699054    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386197    9.321290   18.523377    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664138    5.883930   20.067074    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595591    7.609476   20.074550    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535280    2.664700   19.531063    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038123    4.523948   19.578783    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360249    0.388676   19.531907    ( 0.0000,  0.0000,  0.0000)
  69 O      5.225991    2.296410   20.655720    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487091    7.022214   19.566276    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042889    8.905081   19.574916    ( 0.0000,  0.0000,  0.0000)
  72 O      1.327884    4.848860   19.528604    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098887    6.755821   20.452791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:00:41  -5.41   +inf  -269.715758    3             
iter:   2  20:01:47  -6.05  -4.01  -269.715665    2             
iter:   3  20:02:53  -6.75  -4.10  -269.715438    2             
iter:   4  20:03:59  -6.00  -4.47  -269.715444    2             
iter:   5  20:05:05  -7.70  -4.84  -269.715433    2             

Converged after 5 iterations.

Dipole moment: (45.089920, -4.839501, 0.170889) |e|*Ang

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

Kinetic:       -613.756591
Potential:     +459.751832
External:        +0.000000
XC:            -126.433964
Entropy (-ST):   -0.521846
Local:          +10.984214
--------------------------
Free energy:   -269.976355
Extrapolated:  -269.715433

Fermi level: -2.18463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45603    0.23446
  0   296     -2.41804    0.22792
  0   297     -2.27001    0.17534
  0   298     -1.92476    0.01731

  1   295     -2.51567    0.24120
  1   296     -2.47705    0.23726
  1   297     -2.36926    0.21592
  1   298     -2.28316    0.18204



Forces in eV/Ang:
  0 Cu    0.00323   -0.00952    0.02932
  1 Cu    0.00169   -0.00165    0.05081
  2 Cu    0.00587    0.00016    0.04375
  3 Cu   -0.00276    0.00096    0.04150
  4 Cu    0.01315   -0.00797   -0.02250
  5 Cu   -0.00685    0.00564    0.00480
  6 Cu   -0.02361   -0.02202   -0.04518
  7 Cu    0.00456   -0.02163   -0.03828
  8 Cu    0.00025   -0.00100    0.00186
  9 Cu    0.00047   -0.00213   -0.00193
 10 Cu    0.00885   -0.00087   -0.00178
 11 Cu    0.00648   -0.00222    0.00542
 12 Cu    0.02581   -0.04140    0.04742
 13 Cu    0.00928   -0.01239    0.00479
 14 Cu    0.00610   -0.00307   -0.01164
 15 Cu    0.02279   -0.00718   -0.01630
 16 Cu   -0.00527    0.00302    0.05117
 17 Cu    0.00396   -0.00176    0.03901
 18 Cu    0.00288    0.01246    0.02634
 19 Cu   -0.01411    0.00062    0.04542
 20 Cu   -0.01022   -0.04112   -0.00335
 21 Cu    0.00780   -0.01766   -0.00868
 22 Cu   -0.01406    0.00661   -0.06047
 23 Cu    0.00212   -0.00232   -0.00287
 24 Cu    0.00042   -0.00474   -0.00460
 25 Cu    0.00184   -0.01239    0.01103
 26 Cu    0.00049   -0.00217   -0.00395
 27 Cu    0.00295   -0.00794   -0.00851
 28 Cu    0.00139   -0.02010   -0.01777
 29 Cu    0.00657   -0.01740   -0.00467
 30 Cu   -0.00728    0.00078    0.05073
 31 Cu    0.00149   -0.00042    0.03914
 32 Cu    0.00390   -0.00788   -0.06862
 33 Cu    0.01011   -0.02241   -0.08786
 34 Cu    0.00038   -0.00411   -0.00809
 35 Cu    0.00285    0.00099   -0.00993
 36 Cu    0.01532   -0.00194   -0.01436
 37 Cu    0.02617   -0.02897   -0.05493
 38 Cu    0.00474    0.00405    0.04389
 39 Cu    0.01164    0.00111    0.05098
 40 Cu   -0.00626   -0.00914   -0.04949
 41 Cu    0.01325   -0.01648   -0.05428
 42 Cu    0.00600   -0.00685   -0.03176
 43 Cu    0.00031   -0.00104    0.00017
 44 Cu    0.00436   -0.00367   -0.00720
 45 Cu    0.00535   -0.00950   -0.01114
 46 Cu    0.00564   -0.00386   -0.00803
 47 Cu    0.00824   -0.01550   -0.01890
 48 H     0.01949    0.06607    0.11760
 49 H    -0.21770    0.25314   -0.44839
 50 H     0.10160    0.05179    0.14899
 51 H    -0.01811    0.00314   -0.00018
 52 H    -0.00491   -0.01208    0.00552
 53 H    -0.02024   -0.02884    0.03845
 54 H    -0.00791   -0.01272    0.01174
 55 H    -0.05897   -0.05236   -0.01176
 56 H    -0.01777   -0.04740    0.02430
 57 H     0.01005   -0.01317    0.00272
 58 H     0.00104   -0.00533    0.01156
 59 H    -0.00207   -0.00572    0.01128
 60 H    -0.00788   -0.00835   -0.00263
 61 H    -0.00041   -0.00392    0.00461
 62 H     0.01510   -0.00503    0.00425
 63 H    -0.01510    0.00795    0.00428
 64 H     0.00085   -0.00474    0.00678
 65 H    -0.00290   -0.00012    0.00086
 66 O     0.09320    0.11199    0.30071
 67 O    -0.00885    0.00390    0.00372
 68 O     0.02607   -0.02429   -0.00132
 69 O    -0.08426    0.06114    0.05119
 70 O     0.00807   -0.00845    0.00432
 71 O    -0.01009   -0.01806   -0.01058
 72 O    -0.00176    0.00103    0.00240
 73 O    -0.00100   -0.00574   -0.00027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155025    1.468939   14.199256    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445772    3.682405   14.185816    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742970    1.466581   14.198755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026828    3.682507   14.205266    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317365    4.377679   16.363836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022475    2.177840   16.331958    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731312    4.414443   16.271741    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461126    2.179524   16.289979    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735118    5.917961   14.193397    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020518    8.135036   14.194545    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302243    5.895367   14.211243    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583217    8.143147   14.185650    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589857    6.635013   16.277116    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298372    8.843362   16.303101    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022998    6.626058   16.310745    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304171    1.457451   14.198358    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585876    3.686981   14.182899    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170642    4.412836   16.264368    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587978    2.184559   16.317654    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162949    5.913766   14.187964    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449184    8.136538   14.181334    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729872    8.857580   16.274416    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445562    6.635528   16.297953    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161770    8.855046   16.260136    ( 0.0000,  0.0000,  0.0000)
  48 H      0.338642    1.805427   19.591838    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169647    2.747509   17.741133    ( 0.0000,  0.0000,  0.0000)
  50 H      6.608946    2.485401   19.959625    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023719    4.586437   19.658371    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194819    4.451858   18.586774    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749014    3.994568   19.631220    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391515    4.928810   18.524823    ( 0.0000,  0.0000,  0.0000)
  55 H      4.779404    1.489156   20.279011    ( 0.0000,  0.0000,  0.0000)
  56 H      4.697795    3.070874   20.307924    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359273    6.179220   19.670136    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354034    7.076433   18.564834    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095869    6.819035   20.107703    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030015    9.008609   19.665105    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196082    8.949459   18.579542    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800578    8.468313   19.699145    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386449    9.320868   18.523208    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664246    5.883538   20.066840    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595491    7.609291   20.074403    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535560    2.664956   19.530600    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038247    4.522297   19.579084    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360436    0.388652   19.531692    ( 0.0000,  0.0000,  0.0000)
  69 O      5.227523    2.296455   20.655831    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487056    7.022226   19.566383    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043027    8.905222   19.574917    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328039    4.848926   19.528538    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098782    6.755539   20.452514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:08:41  -5.59   +inf  -269.715778    3             
iter:   2  20:09:47  -5.89  -3.92  -269.715749    2             
iter:   3  20:10:53  -6.72  -4.00  -269.715435    2             
iter:   4  20:11:59  -6.19  -4.60  -269.715431    2             
iter:   5  20:13:05  -7.44  -4.72  -269.715450    2             

Converged after 5 iterations.

Dipole moment: (45.083667, -4.857557, 0.170463) |e|*Ang

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

Kinetic:       -613.813092
Potential:     +459.802234
External:        +0.000000
XC:            -126.425876
Entropy (-ST):   -0.521808
Local:          +10.982187
--------------------------
Free energy:   -269.976355
Extrapolated:  -269.715450

Fermi level: -2.18450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45585    0.23446
  0   296     -2.41793    0.22792
  0   297     -2.26989    0.17535
  0   298     -1.92472    0.01732

  1   295     -2.51553    0.24120
  1   296     -2.47690    0.23726
  1   297     -2.36926    0.21596
  1   298     -2.28310    0.18208



Forces in eV/Ang:
  0 Cu    0.00303   -0.00919    0.03054
  1 Cu    0.00112   -0.00121    0.05175
  2 Cu    0.00587   -0.00012    0.04531
  3 Cu   -0.00220    0.00126    0.04231
  4 Cu    0.01332   -0.00795   -0.02091
  5 Cu   -0.00696    0.00576    0.00633
  6 Cu   -0.02419   -0.02206   -0.04322
  7 Cu    0.00471   -0.02139   -0.03656
  8 Cu    0.00036   -0.00106    0.00186
  9 Cu    0.00093   -0.00235   -0.00152
 10 Cu    0.00905   -0.00057   -0.00150
 11 Cu    0.00623   -0.00236    0.00560
 12 Cu    0.02516   -0.04030    0.04734
 13 Cu    0.00868   -0.01292    0.00441
 14 Cu    0.00597   -0.00229   -0.00960
 15 Cu    0.02291   -0.00710   -0.01632
 16 Cu   -0.00556    0.00319    0.05215
 17 Cu    0.00424   -0.00179    0.04046
 18 Cu    0.00282    0.01207    0.02713
 19 Cu   -0.01392    0.00023    0.04691
 20 Cu   -0.00953   -0.04106   -0.00197
 21 Cu    0.00794   -0.01800   -0.00720
 22 Cu   -0.01426    0.00710   -0.05899
 23 Cu    0.00234   -0.00270   -0.00211
 24 Cu    0.00072   -0.00460   -0.00406
 25 Cu    0.00176   -0.01240    0.01139
 26 Cu    0.00035   -0.00211   -0.00398
 27 Cu    0.00289   -0.00751   -0.00761
 28 Cu    0.00135   -0.02057   -0.01700
 29 Cu    0.00608   -0.01744   -0.00285
 30 Cu   -0.00708    0.00068    0.05246
 31 Cu    0.00149   -0.00031    0.04030
 32 Cu    0.00391   -0.00849   -0.06692
 33 Cu    0.01057   -0.02257   -0.08598
 34 Cu    0.00015   -0.00417   -0.00820
 35 Cu    0.00272    0.00091   -0.00984
 36 Cu    0.01622   -0.00156   -0.01400
 37 Cu    0.02682   -0.03024   -0.05568
 38 Cu    0.00508    0.00430    0.04472
 39 Cu    0.01119    0.00081    0.05205
 40 Cu   -0.00690   -0.00896   -0.04833
 41 Cu    0.01324   -0.01645   -0.05282
 42 Cu    0.00611   -0.00707   -0.03044
 43 Cu    0.00021   -0.00106    0.00051
 44 Cu    0.00424   -0.00345   -0.00677
 45 Cu    0.00558   -0.00993   -0.01110
 46 Cu    0.00624   -0.00393   -0.00621
 47 Cu    0.00812   -0.01578   -0.01845
 48 H     0.01791    0.07037    0.11734
 49 H    -0.21798    0.25351   -0.44770
 50 H     0.10058    0.05215    0.15011
 51 H    -0.01444    0.00139   -0.00031
 52 H    -0.00633   -0.01064    0.01076
 53 H    -0.01997   -0.02828    0.03944
 54 H    -0.00794   -0.01217    0.01231
 55 H    -0.04631   -0.02435   -0.00118
 56 H    -0.03288   -0.02508    0.01583
 57 H     0.00980   -0.01409    0.00274
 58 H     0.00117   -0.00540    0.01206
 59 H    -0.00139   -0.00480    0.01105
 60 H    -0.01021   -0.00866   -0.00249
 61 H     0.00065   -0.00361   -0.00188
 62 H     0.01586   -0.00527    0.00442
 63 H    -0.01561    0.00855    0.00217
 64 H     0.00027   -0.00491    0.00771
 65 H    -0.00261   -0.00125    0.00041
 66 O     0.09806    0.10638    0.30113
 67 O    -0.01315    0.02456   -0.00402
 68 O     0.02257   -0.02436    0.00451
 69 O    -0.08979    0.04664    0.05299
 70 O     0.00755   -0.00876    0.00399
 71 O    -0.00795   -0.01755    0.00060
 72 O    -0.00277    0.00181    0.00301
 73 O    -0.00323   -0.00886    0.00057

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155060    1.468922   14.199265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445807    3.682387   14.185905    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742998    1.466607   14.198829    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026843    3.682488   14.205328    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317426    4.377612   16.364005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022539    2.177828   16.332097    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731349    4.414466   16.271878    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461175    2.179523   16.290053    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735148    5.917904   14.193450    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020538    8.135031   14.194571    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302270    5.895350   14.211289    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583226    8.143142   14.185683    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589894    6.634979   16.277260    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298397    8.843317   16.303170    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023012    6.625997   16.310811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304172    1.457423   14.198369    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585907    3.686967   14.182909    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170725    4.412847   16.264448    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588058    2.184492   16.317479    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162960    5.913761   14.188017    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449201    8.136536   14.181350    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729914    8.857541   16.274514    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445634    6.635494   16.298017    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161799    8.855009   16.260158    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339045    1.805656   19.591251    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169259    2.747967   17.740693    ( 0.0000,  0.0000,  0.0000)
  50 H      6.609481    2.485549   19.959283    ( 0.0000,  0.0000,  0.0000)
  51 H      3.023865    4.585711   19.658447    ( 0.0000,  0.0000,  0.0000)
  52 H      4.194990    4.450133   18.587014    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749210    3.994560   19.630830    ( 0.0000,  0.0000,  0.0000)
  54 H      1.391999    4.929021   18.524756    ( 0.0000,  0.0000,  0.0000)
  55 H      4.780551    1.487914   20.279392    ( 0.0000,  0.0000,  0.0000)
  56 H      4.699360    3.069660   20.308940    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359462    6.179399   19.670230    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354043    7.076452   18.564925    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095863    6.818679   20.107543    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030282    9.008926   19.665295    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196207    8.949639   18.579606    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800565    8.468576   19.699247    ( 0.0000,  0.0000,  0.0000)
  63 H      1.386738    9.320392   18.522935    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664401    5.883095   20.066603    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595353    7.609069   20.074187    ( 0.0000,  0.0000,  0.0000)
  66 O      7.535968    2.665263   19.530067    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038373    4.520649   19.579387    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360563    0.388594   19.531577    ( 0.0000,  0.0000,  0.0000)
  69 O      5.229327    2.297354   20.656042    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487028    7.022224   19.566520    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043180    8.905382   19.575039    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328238    4.849043   19.528476    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098629    6.755110   20.452193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:17:47  -4.93   +inf  -269.719060    3             
iter:   2  20:18:53  -4.85  -3.43  -269.718242    2             
iter:   3  20:19:59  -5.73  -3.52  -269.715341    2             
iter:   4  20:21:05  -5.58  -4.35  -269.715330    2             
iter:   5  20:22:11  -6.61  -4.56  -269.715373    2             
iter:   6  20:23:17  -6.71  -4.43  -269.715274    2             
iter:   7  20:24:23  -6.73  -4.76  -269.715259    2             
iter:   8  20:25:29  -8.02  -4.95  -269.715252    2             

Converged after 8 iterations.

Dipole moment: (45.075750, -4.878042, 0.171215) |e|*Ang

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

Kinetic:       -613.734530
Potential:     +459.729103
External:        +0.000000
XC:            -126.429471
Entropy (-ST):   -0.521836
Local:          +10.980564
--------------------------
Free energy:   -269.976170
Extrapolated:  -269.715252

Fermi level: -2.18431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45568    0.23446
  0   296     -2.41778    0.22793
  0   297     -2.26976    0.17537
  0   298     -1.92446    0.01731

  1   295     -2.51535    0.24120
  1   296     -2.47673    0.23726
  1   297     -2.36899    0.21594
  1   298     -2.28289    0.18206



Forces in eV/Ang:
  0 Cu    0.00351   -0.00983    0.02990
  1 Cu    0.00239   -0.00230    0.05195
  2 Cu    0.00588    0.00058    0.04385
  3 Cu   -0.00350    0.00051    0.04280
  4 Cu    0.01286   -0.00784   -0.02195
  5 Cu   -0.00626    0.00557    0.00510
  6 Cu   -0.02304   -0.02173   -0.04514
  7 Cu    0.00401   -0.02187   -0.03829
  8 Cu    0.00104   -0.00109    0.00091
  9 Cu    0.00009   -0.00172   -0.00400
 10 Cu    0.00896   -0.00179   -0.00274
 11 Cu    0.00709   -0.00177    0.00435
 12 Cu    0.02632   -0.04110    0.04566
 13 Cu    0.00856   -0.01398    0.00454
 14 Cu    0.00686   -0.00381   -0.01212
 15 Cu    0.02323   -0.00876   -0.01646
 16 Cu   -0.00484    0.00273    0.05222
 17 Cu    0.00362   -0.00172    0.03947
 18 Cu    0.00294    0.01284    0.02774
 19 Cu   -0.01439    0.00120    0.04583
 20 Cu   -0.01102   -0.04155   -0.00292
 21 Cu    0.00771   -0.01735   -0.00794
 22 Cu   -0.01369    0.00603   -0.05957
 23 Cu    0.00210   -0.00155   -0.00495
 24 Cu   -0.00038   -0.00504   -0.00547
 25 Cu    0.00229   -0.01285    0.01067
 26 Cu    0.00068   -0.00333   -0.00423
 27 Cu    0.00259   -0.00777   -0.01073
 28 Cu    0.00125   -0.01987   -0.01763
 29 Cu    0.00787   -0.01679   -0.00576
 30 Cu   -0.00758    0.00102    0.05062
 31 Cu    0.00152   -0.00052    0.03978
 32 Cu    0.00395   -0.00717   -0.06909
 33 Cu    0.00995   -0.02190   -0.08792
 34 Cu   -0.00031   -0.00407   -0.00899
 35 Cu    0.00279    0.00234   -0.01138
 36 Cu    0.01464   -0.00200   -0.01649
 37 Cu    0.02686   -0.03048   -0.05605
 38 Cu    0.00423    0.00365    0.04530
 39 Cu    0.01223    0.00158    0.05190
 40 Cu   -0.00536   -0.00976   -0.04874
 41 Cu    0.01327   -0.01676   -0.05358
 42 Cu    0.00582   -0.00677   -0.03074
 43 Cu    0.00003   -0.00113   -0.00118
 44 Cu    0.00514   -0.00407   -0.00822
 45 Cu    0.00531   -0.00848   -0.01191
 46 Cu    0.00495   -0.00283   -0.00935
 47 Cu    0.00859   -0.01503   -0.01920
 48 H     0.01713    0.07284    0.11742
 49 H    -0.21822    0.25372   -0.44762
 50 H     0.09857    0.05280    0.15178
 51 H    -0.01238    0.00156   -0.00043
 52 H    -0.00749   -0.00696    0.01494
 53 H    -0.01980   -0.02707    0.04040
 54 H    -0.00882   -0.01193    0.01409
 55 H    -0.01346    0.04025    0.02746
 56 H    -0.07282    0.02811   -0.00933
 57 H     0.00994   -0.01629    0.00269
 58 H     0.00140   -0.00540    0.01327
 59 H    -0.00182   -0.00358    0.01155
 60 H    -0.01437   -0.00868   -0.00216
 61 H     0.00059   -0.00315   -0.00166
 62 H     0.01362   -0.00995    0.00540
 63 H    -0.01651    0.00961    0.00723
 64 H    -0.00284   -0.00826    0.00669
 65 H    -0.00070   -0.00478    0.00182
 66 O     0.10384    0.09882    0.30351
 67 O    -0.01651    0.04807   -0.01227
 68 O     0.02519   -0.01681   -0.00200
 69 O    -0.09551   -0.10874    0.04727
 70 O     0.00493   -0.00771    0.00307
 71 O    -0.00120   -0.01804    0.00427
 72 O    -0.00694    0.00083    0.00290
 73 O    -0.00211   -0.00099    0.00280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155112    1.468901   14.199270    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445839    3.682371   14.185979    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743030    1.466618   14.198903    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026872    3.682474   14.205387    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317504    4.377543   16.364160    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022602    2.177783   16.332242    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731404    4.414487   16.272013    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461239    2.179491   16.290121    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735183    5.917854   14.193479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020545    8.135020   14.194590    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302309    5.895322   14.211343    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583239    8.143118   14.185721    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589928    6.634946   16.277377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298426    8.843276   16.303243    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023052    6.625935   16.310872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304164    1.457396   14.198378    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585940    3.686972   14.182911    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170802    4.412858   16.264491    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588151    2.184388   16.317266    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162966    5.913754   14.188064    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449235    8.136528   14.181359    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729960    8.857516   16.274609    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445702    6.635470   16.298069    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161836    8.854974   16.260167    ( 0.0000,  0.0000,  0.0000)
  48 H      0.339549    1.806026   19.590518    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168885    2.748502   17.740255    ( 0.0000,  0.0000,  0.0000)
  50 H      6.610109    2.485729   19.958877    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024104    4.584735   19.658522    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195137    4.448161   18.587393    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749469    3.994592   19.630415    ( 0.0000,  0.0000,  0.0000)
  54 H      1.392568    4.929292   18.524701    ( 0.0000,  0.0000,  0.0000)
  55 H      4.782429    1.487415   20.280241    ( 0.0000,  0.0000,  0.0000)
  56 H      4.700621    3.069033   20.309798    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359667    6.179560   19.670335    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354058    7.076476   18.565047    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095861    6.818309   20.107357    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030527    9.009297   19.665526    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196380    8.949862   18.579577    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800573    8.468809   19.699375    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387047    9.319883   18.522641    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664555    5.882546   20.066345    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595212    7.608749   20.073925    ( 0.0000,  0.0000,  0.0000)
  66 O      7.536611    2.665491   19.529484    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038446    4.519422   19.579546    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360668    0.388628   19.531463    ( 0.0000,  0.0000,  0.0000)
  69 O      5.231335    2.296499   20.656254    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486968    7.022229   19.566672    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043465    8.905559   19.575352    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328415    4.849199   19.528415    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098447    6.754662   20.451866    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:27:14  -5.61   +inf  -269.715240    2             
iter:   2  20:28:21  -6.51  -4.14  -269.715262    2             
iter:   3  20:29:27  -7.13  -4.26  -269.715187    2             
iter:   4  20:30:33  -6.51  -4.48  -269.715221    2             
iter:   5  20:31:39  -7.21  -4.66  -269.715223    2             
iter:   6  20:32:45  -7.33  -4.65  -269.715201    2             
iter:   7  20:33:51  -7.10  -4.94  -269.715193    2             
iter:   8  20:34:57  -8.32  -5.07  -269.715186    2             

Converged after 8 iterations.

Dipole moment: (45.064096, -4.900507, 0.172338) |e|*Ang

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

Kinetic:       -613.690714
Potential:     +459.687754
External:        +0.000000
XC:            -126.432609
Entropy (-ST):   -0.521862
Local:          +10.981313
--------------------------
Free energy:   -269.976117
Extrapolated:  -269.715186

Fermi level: -2.18397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45536    0.23446
  0   296     -2.41749    0.22794
  0   297     -2.26947    0.17540
  0   298     -1.92405    0.01730

  1   295     -2.51504    0.24120
  1   296     -2.47635    0.23725
  1   297     -2.36854    0.21590
  1   298     -2.28253    0.18205



Forces in eV/Ang:
  0 Cu    0.00317   -0.00948    0.02844
  1 Cu    0.00154   -0.00164    0.05005
  2 Cu    0.00584    0.00002    0.04293
  3 Cu   -0.00264    0.00094    0.04069
  4 Cu    0.01312   -0.00791   -0.02224
  5 Cu   -0.00673    0.00575    0.00473
  6 Cu   -0.02375   -0.02206   -0.04513
  7 Cu    0.00448   -0.02154   -0.03849
  8 Cu    0.00043   -0.00096    0.00078
  9 Cu    0.00044   -0.00209   -0.00318
 10 Cu    0.00924   -0.00103   -0.00295
 11 Cu    0.00680   -0.00222    0.00501
 12 Cu    0.02640   -0.04214    0.04466
 13 Cu    0.00913   -0.01263    0.00215
 14 Cu    0.00634   -0.00399   -0.01519
 15 Cu    0.02311   -0.00738   -0.01900
 16 Cu   -0.00531    0.00313    0.05026
 17 Cu    0.00403   -0.00174    0.03816
 18 Cu    0.00286    0.01241    0.02544
 19 Cu   -0.01402    0.00055    0.04454
 20 Cu   -0.00996   -0.04119   -0.00343
 21 Cu    0.00787   -0.01779   -0.00879
 22 Cu   -0.01396    0.00684   -0.06058
 23 Cu    0.00215   -0.00198   -0.00394
 24 Cu    0.00042   -0.00486   -0.00537
 25 Cu    0.00198   -0.01277    0.01097
 26 Cu    0.00048   -0.00244   -0.00498
 27 Cu    0.00288   -0.00799   -0.01222
 28 Cu    0.00145   -0.02016   -0.02013
 29 Cu    0.00745   -0.01726   -0.00714
 30 Cu   -0.00719    0.00069    0.04998
 31 Cu    0.00150   -0.00045    0.03829
 32 Cu    0.00399   -0.00804   -0.06886
 33 Cu    0.01047   -0.02239   -0.08794
 34 Cu    0.00011   -0.00407   -0.00923
 35 Cu    0.00273    0.00145   -0.01073
 36 Cu    0.01511   -0.00242   -0.01785
 37 Cu    0.02625   -0.02914   -0.05736
 38 Cu    0.00478    0.00417    0.04302
 39 Cu    0.01148    0.00108    0.05009
 40 Cu   -0.00643   -0.00920   -0.04967
 41 Cu    0.01329   -0.01659   -0.05464
 42 Cu    0.00598   -0.00702   -0.03160
 43 Cu    0.00028   -0.00102   -0.00068
 44 Cu    0.00456   -0.00395   -0.00817
 45 Cu    0.00551   -0.00907   -0.01282
 46 Cu    0.00514   -0.00354   -0.01035
 47 Cu    0.00830   -0.01537   -0.02119
 48 H     0.02116    0.06647    0.11796
 49 H    -0.21838    0.25421   -0.44865
 50 H     0.10020    0.05257    0.15190
 51 H    -0.01762    0.00239    0.00028
 52 H    -0.00636   -0.00598    0.00924
 53 H    -0.02078   -0.02716    0.04074
 54 H    -0.00952   -0.01148    0.01507
 55 H    -0.02283    0.02656    0.01983
 56 H    -0.06742    0.01845   -0.00556
 57 H     0.00937   -0.01703    0.00243
 58 H     0.00153   -0.00548    0.01381
 59 H    -0.00361   -0.00315    0.01240
 60 H    -0.01259   -0.00982   -0.00235
 61 H    -0.00125   -0.00391    0.00953
 62 H     0.01303   -0.01191    0.00578
 63 H    -0.01667    0.00983    0.01313
 64 H    -0.00402   -0.00771    0.00655
 65 H    -0.00078   -0.00603    0.00191
 66 O     0.09724    0.10752    0.30649
 67 O    -0.00884    0.04863   -0.00436
 68 O     0.02762   -0.01517   -0.00896
 69 O    -0.09652   -0.07820    0.04949
 70 O     0.00510   -0.00839    0.00247
 71 O    -0.00443   -0.02197   -0.01078
 72 O    -0.00728    0.00070    0.00223
 73 O     0.00092   -0.00049    0.00303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155173    1.468881   14.199265    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445874    3.682350   14.186049    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743072    1.466625   14.198970    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026911    3.682455   14.205455    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317599    4.377452   16.364267    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022676    2.177728   16.332339    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731469    4.414498   16.272078    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461313    2.179448   16.290125    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735223    5.917805   14.193500    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020555    8.135008   14.194603    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302357    5.895283   14.211408    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583253    8.143089   14.185749    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589966    6.634913   16.277426    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298463    8.843237   16.303266    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023114    6.625863   16.310894    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304155    1.457372   14.198380    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585973    3.686982   14.182917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170879    4.412860   16.264456    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588245    2.184272   16.316980    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162972    5.913746   14.188112    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449277    8.136515   14.181358    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730013    8.857497   16.274677    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445769    6.635443   16.298080    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161876    8.854938   16.260117    ( 0.0000,  0.0000,  0.0000)
  48 H      0.340262    1.806430   19.589615    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168584    2.749109   17.739855    ( 0.0000,  0.0000,  0.0000)
  50 H      6.610872    2.485939   19.958383    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024344    4.583487   19.658612    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195276    4.445939   18.587819    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749787    3.994677   19.629977    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393225    4.929645   18.524681    ( 0.0000,  0.0000,  0.0000)
  55 H      4.785008    1.487547   20.281494    ( 0.0000,  0.0000,  0.0000)
  56 H      4.701630    3.068930   20.310536    ( 0.0000,  0.0000,  0.0000)
  57 H      0.359878    6.179682   19.670447    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354084    7.076501   18.565218    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095829    6.817938   20.107159    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030783    9.009710   19.665801    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196570    8.950115   18.579671    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800596    8.468963   19.699544    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387366    9.319347   18.522452    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664679    5.881887   20.066060    ( 0.0000,  0.0000,  0.0000)
  65 H      4.595067    7.608286   20.073610    ( 0.0000,  0.0000,  0.0000)
  66 O      7.537395    2.665793   19.528879    ( 0.0000,  0.0000,  0.0000)
  67 O      4.038620    4.518741   19.579695    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360790    0.388813   19.531207    ( 0.0000,  0.0000,  0.0000)
  69 O      5.233578    2.294157   20.656502    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486872    7.022227   19.566827    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043840    8.905679   19.575580    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328561    4.849400   19.528342    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098294    6.754206   20.451542    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:36:42  -5.26   +inf  -269.716020    3             
iter:   2  20:37:48  -5.59  -3.74  -269.715543    2             
iter:   3  20:38:54  -6.37  -3.84  -269.715132    2             
iter:   4  20:40:00  -5.52  -4.34  -269.715217    2             
iter:   5  20:41:06  -6.56  -4.45  -269.715066    2             
iter:   6  20:42:12  -6.58  -4.55  -269.715043    2             
iter:   7  20:43:18  -7.32  -4.91  -269.715036    2             
iter:   8  20:44:24  -8.14  -5.08  -269.715038    2             

Converged after 8 iterations.

Dipole moment: (45.050909, -4.914809, 0.172187) |e|*Ang

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

Kinetic:       -613.763067
Potential:     +459.753263
External:        +0.000000
XC:            -126.427992
Entropy (-ST):   -0.521848
Local:          +10.983682
--------------------------
Free energy:   -269.975962
Extrapolated:  -269.715038

Fermi level: -2.18380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45513    0.23445
  0   296     -2.41732    0.22794
  0   297     -2.26928    0.17539
  0   298     -1.92390    0.01730

  1   295     -2.51494    0.24120
  1   296     -2.47619    0.23725
  1   297     -2.36848    0.21594
  1   298     -2.28241    0.18208



Forces in eV/Ang:
  0 Cu    0.00352   -0.00979    0.02928
  1 Cu    0.00242   -0.00224    0.05136
  2 Cu    0.00584    0.00062    0.04317
  3 Cu   -0.00355    0.00058    0.04216
  4 Cu    0.01287   -0.00778   -0.02181
  5 Cu   -0.00618    0.00572    0.00502
  6 Cu   -0.02300   -0.02178   -0.04513
  7 Cu    0.00402   -0.02178   -0.03840
  8 Cu    0.00083   -0.00119    0.00140
  9 Cu    0.00022   -0.00160   -0.00367
 10 Cu    0.00904   -0.00205   -0.00241
 11 Cu    0.00696   -0.00178    0.00505
 12 Cu    0.02655   -0.04237    0.04766
 13 Cu    0.00863   -0.01267    0.00528
 14 Cu    0.00686   -0.00499   -0.01202
 15 Cu    0.02336   -0.00800   -0.01571
 16 Cu   -0.00483    0.00272    0.05158
 17 Cu    0.00361   -0.00181    0.03872
 18 Cu    0.00296    0.01284    0.02708
 19 Cu   -0.01435    0.00112    0.04509
 20 Cu   -0.01103   -0.04159   -0.00278
 21 Cu    0.00777   -0.01746   -0.00804
 22 Cu   -0.01366    0.00598   -0.05984
 23 Cu    0.00196   -0.00129   -0.00395
 24 Cu   -0.00033   -0.00521   -0.00444
 25 Cu    0.00190   -0.01266    0.01144
 26 Cu    0.00064   -0.00310   -0.00365
 27 Cu    0.00281   -0.00776   -0.00982
 28 Cu    0.00152   -0.02002   -0.01816
 29 Cu    0.00808   -0.01652   -0.00560
 30 Cu   -0.00754    0.00106    0.04998
 31 Cu    0.00153   -0.00049    0.03917
 32 Cu    0.00397   -0.00705   -0.06901
 33 Cu    0.01006   -0.02190   -0.08795
 34 Cu   -0.00011   -0.00418   -0.00840
 35 Cu    0.00278    0.00202   -0.01064
 36 Cu    0.01446   -0.00257   -0.01503
 37 Cu    0.02587   -0.02882   -0.05265
 38 Cu    0.00421    0.00363    0.04466
 39 Cu    0.01220    0.00150    0.05118
 40 Cu   -0.00535   -0.00979   -0.04865
 41 Cu    0.01334   -0.01690   -0.05372
 42 Cu    0.00584   -0.00693   -0.03065
 43 Cu    0.00048   -0.00096   -0.00053
 44 Cu    0.00517   -0.00423   -0.00718
 45 Cu    0.00507   -0.00880   -0.01096
 46 Cu    0.00450   -0.00256   -0.00879
 47 Cu    0.00867   -0.01535   -0.01861
 48 H     0.02389    0.06162    0.11825
 49 H    -0.21844    0.25460   -0.45008
 50 H     0.10373    0.04949    0.15146
 51 H    -0.02204    0.00358    0.00159
 52 H    -0.00430   -0.00679    0.00250
 53 H    -0.02278   -0.02898    0.04081
 54 H    -0.00982   -0.01095    0.01498
 55 H    -0.06687   -0.05430   -0.01806
 56 H    -0.02291   -0.04729    0.02329
 57 H     0.00799   -0.01605    0.00221
 58 H     0.00141   -0.00531    0.01291
 59 H    -0.00483   -0.00285    0.01305
 60 H    -0.00579   -0.01102   -0.00299
 61 H    -0.00196   -0.00421    0.01482
 62 H     0.01630   -0.00691    0.00486
 63 H    -0.01623    0.00997    0.01013
 64 H    -0.00365   -0.00406    0.00725
 65 H    -0.00189   -0.00466    0.00110
 66 O     0.09137    0.11656    0.30364
 67 O    -0.00281    0.03334    0.00472
 68 O     0.02506   -0.02283   -0.00451
 69 O    -0.09559    0.08478    0.05664
 70 O     0.00763   -0.00932    0.00215
 71 O    -0.01437   -0.02667   -0.01880
 72 O    -0.00296    0.00213    0.00165
 73 O     0.00250   -0.00437    0.00292

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155252    1.468855   14.199263    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445906    3.682336   14.186099    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743121    1.466602   14.199040    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.026968    3.682441   14.205533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317718    4.377332   16.364387    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022749    2.177659   16.332449    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731558    4.414474   16.272135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461407    2.179378   16.290130    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735265    5.917777   14.193506    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020547    8.134985   14.194627    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302412    5.895233   14.211496    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583273    8.143037   14.185795    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590005    6.634883   16.277450    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298512    8.843202   16.303272    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023216    6.625797   16.310901    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304137    1.457348   14.198391    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586007    3.687012   14.182928    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170938    4.412847   16.264396    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588329    2.184149   16.316717    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162984    5.913740   14.188162    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449344    8.136486   14.181366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730064    8.857489   16.274752    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445818    6.635434   16.298075    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161929    8.854899   16.260055    ( 0.0000,  0.0000,  0.0000)
  48 H      0.341292    1.806763   19.588544    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168398    2.749818   17.739447    ( 0.0000,  0.0000,  0.0000)
  50 H      6.611884    2.486115   19.957795    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024472    4.581968   19.658754    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195456    4.443437   18.588129    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750125    3.994779   19.629525    ( 0.0000,  0.0000,  0.0000)
  54 H      1.393975    4.930103   18.524702    ( 0.0000,  0.0000,  0.0000)
  55 H      4.787324    1.486426   20.282277    ( 0.0000,  0.0000,  0.0000)
  56 H      4.703452    3.067830   20.311842    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360066    6.179781   19.670561    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354120    7.076532   18.565429    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095734    6.817580   20.106968    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031215    9.010144   19.666111    ( 0.0000,  0.0000,  0.0000)
  61 H      4.196758    8.950388   18.580046    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800717    8.469140   19.699737    ( 0.0000,  0.0000,  0.0000)
  63 H      1.387700    9.318793   18.522322    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664776    5.881195   20.065763    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594894    7.607696   20.073217    ( 0.0000,  0.0000,  0.0000)
  66 O      7.538210    2.666416   19.528207    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039064    4.518343   19.580059    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360873    0.388983   19.530897    ( 0.0000,  0.0000,  0.0000)
  69 O      5.236115    2.294124   20.656963    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486800    7.022195   19.566979    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044073    8.905623   19.575505    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328781    4.849689   19.528246    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098215    6.753647   20.451222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:46:11  -5.38   +inf  -269.715250    3             
iter:   2  20:47:17  -6.10  -3.97  -269.715176    3             
iter:   3  20:48:23  -6.78  -4.06  -269.714984    2             
iter:   4  20:49:29  -6.57  -4.40  -269.714951    3             
iter:   5  20:50:35  -6.76  -4.53  -269.715000    2             
iter:   6  20:51:41  -7.24  -4.59  -269.714974    2             
iter:   7  20:52:47  -6.89  -4.86  -269.714953    2             
iter:   8  20:53:53  -8.26  -4.93  -269.714946    2             

Converged after 8 iterations.

Dipole moment: (45.038899, -4.918126, 0.173773) |e|*Ang

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

Kinetic:       -613.682373
Potential:     +459.681341
External:        +0.000000
XC:            -126.436090
Entropy (-ST):   -0.521865
Local:          +10.983109
--------------------------
Free energy:   -269.975879
Extrapolated:  -269.714946

Fermi level: -2.18295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45428    0.23445
  0   296     -2.41652    0.22795
  0   297     -2.26847    0.17541
  0   298     -1.92302    0.01730

  1   295     -2.51411    0.24121
  1   296     -2.47527    0.23724
  1   297     -2.36754    0.21591
  1   298     -2.28156    0.18208



Forces in eV/Ang:
  0 Cu    0.00312   -0.00938    0.02819
  1 Cu    0.00137   -0.00157    0.04966
  2 Cu    0.00596   -0.00004    0.04272
  3 Cu   -0.00246    0.00099    0.04024
  4 Cu    0.01319   -0.00784   -0.02193
  5 Cu   -0.00660    0.00571    0.00477
  6 Cu   -0.02381   -0.02197   -0.04489
  7 Cu    0.00443   -0.02161   -0.03849
  8 Cu    0.00007   -0.00107    0.00030
  9 Cu    0.00062   -0.00204   -0.00396
 10 Cu    0.00928   -0.00114   -0.00366
 11 Cu    0.00654   -0.00224    0.00424
 12 Cu    0.02643   -0.04284    0.04534
 13 Cu    0.00904   -0.01233    0.00273
 14 Cu    0.00612   -0.00439   -0.01335
 15 Cu    0.02329   -0.00706   -0.01876
 16 Cu   -0.00532    0.00317    0.04996
 17 Cu    0.00412   -0.00185    0.03806
 18 Cu    0.00285    0.01232    0.02510
 19 Cu   -0.01402    0.00044    0.04444
 20 Cu   -0.00984   -0.04134   -0.00323
 21 Cu    0.00807   -0.01782   -0.00869
 22 Cu   -0.01397    0.00706   -0.06055
 23 Cu    0.00210   -0.00185   -0.00379
 24 Cu    0.00072   -0.00504   -0.00516
 25 Cu    0.00152   -0.01245    0.01033
 26 Cu    0.00039   -0.00201   -0.00565
 27 Cu    0.00313   -0.00738   -0.01191
 28 Cu    0.00143   -0.02052   -0.02041
 29 Cu    0.00714   -0.01647   -0.00750
 30 Cu   -0.00726    0.00069    0.04980
 31 Cu    0.00149   -0.00037    0.03793
 32 Cu    0.00405   -0.00823   -0.06866
 33 Cu    0.01064   -0.02232   -0.08779
 34 Cu    0.00047   -0.00434   -0.00968
 35 Cu    0.00278    0.00090   -0.01143
 36 Cu    0.01531   -0.00263   -0.01714
 37 Cu    0.02529   -0.02821   -0.05413
 38 Cu    0.00482    0.00426    0.04269
 39 Cu    0.01140    0.00101    0.04986
 40 Cu   -0.00652   -0.00926   -0.04965
 41 Cu    0.01335   -0.01672   -0.05487
 42 Cu    0.00595   -0.00703   -0.03155
 43 Cu    0.00068   -0.00082   -0.00136
 44 Cu    0.00439   -0.00398   -0.00809
 45 Cu    0.00530   -0.00982   -0.01519
 46 Cu    0.00517   -0.00300   -0.01022
 47 Cu    0.00844   -0.01600   -0.02166
 48 H     0.01782    0.07144    0.11806
 49 H    -0.21838    0.25464   -0.45192
 50 H     0.10263    0.04889    0.15369
 51 H    -0.01387    0.00724    0.00212
 52 H    -0.00425   -0.00331    0.00868
 53 H    -0.02350   -0.02851    0.04077
 54 H    -0.00978   -0.01039    0.01265
 55 H    -0.05356   -0.02672   -0.00633
 56 H    -0.03821   -0.02666    0.01387
 57 H     0.00723   -0.01580    0.00202
 58 H     0.00115   -0.00505    0.01051
 59 H    -0.00373   -0.00251    0.01327
 60 H    -0.00884   -0.01067   -0.00320
 61 H     0.00057   -0.00308   -0.00106
 62 H     0.01668   -0.00495    0.00452
 63 H    -0.01644    0.01052    0.00266
 64 H    -0.00521   -0.00425    0.00607
 65 H     0.00029   -0.00723    0.00300
 66 O     0.10268    0.10239    0.30640
 67 O    -0.01540    0.03279   -0.00469
 68 O     0.02268   -0.02453    0.00617
 69 O    -0.09942    0.02551    0.05125
 70 O     0.00968   -0.00847    0.00531
 71 O    -0.01029   -0.02186    0.00483
 72 O    -0.00026    0.00035    0.00567
 73 O    -0.00007    0.00268    0.00451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155330    1.468825   14.199225    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445947    3.682319   14.186112    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743182    1.466570   14.199069    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027032    3.682419   14.205591    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.317856    4.377170   16.364438    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022827    2.177588   16.332490    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731653    4.414425   16.272140    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461519    2.179305   16.290041    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735312    5.917755   14.193494    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020550    8.134953   14.194639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302463    5.895180   14.211569    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583292    8.142992   14.185798    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590057    6.634870   16.277375    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298572    8.843161   16.303185    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023335    6.625740   16.310831    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304128    1.457321   14.198372    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586041    3.687032   14.182917    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170999    4.412812   16.264242    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588377    2.184044   16.316441    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163009    5.913740   14.188183    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449417    8.136447   14.181355    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730116    8.857464   16.274700    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445866    6.635434   16.298003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161991    8.854838   16.259882    ( 0.0000,  0.0000,  0.0000)
  48 H      0.342532    1.807304   19.587266    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168454    2.750618   17.739043    ( 0.0000,  0.0000,  0.0000)
  50 H      6.613155    2.486221   19.957148    ( 0.0000,  0.0000,  0.0000)
  51 H      3.024726    4.580245   19.658978    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195688    4.440730   18.588482    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750475    3.994928   19.629059    ( 0.0000,  0.0000,  0.0000)
  54 H      1.394845    4.930711   18.524704    ( 0.0000,  0.0000,  0.0000)
  55 H      4.789737    1.484592   20.282817    ( 0.0000,  0.0000,  0.0000)
  56 H      4.705847    3.066128   20.313562    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360204    6.179860   19.670674    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354157    7.076577   18.565612    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095599    6.817256   20.106794    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031769    9.010619   19.666457    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197022    8.950714   18.580274    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800974    8.469407   19.699952    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388037    9.318243   18.522040    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664786    5.880463   20.065417    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594756    7.606871   20.072787    ( 0.0000,  0.0000,  0.0000)
  66 O      7.539394    2.666994   19.527494    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039451    4.518294   19.580400    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360828    0.389081   19.530856    ( 0.0000,  0.0000,  0.0000)
  69 O      5.238918    2.295195   20.657513    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486828    7.022150   19.567226    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044258    8.905505   19.575788    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329188    4.850034   19.528248    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098153    6.753190   20.450962    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  20:55:40  -5.12   +inf  -269.715511    3             
iter:   2  20:56:46  -5.74  -3.79  -269.714997    3             
iter:   3  20:57:52  -6.45  -3.90  -269.714732    2             
iter:   4  20:58:58  -6.11  -4.24  -269.714622    3             
iter:   5  21:00:04  -6.28  -4.36  -269.714676    2             
iter:   6  21:01:10  -6.92  -4.60  -269.714637    2             
iter:   7  21:02:16  -6.50  -4.68  -269.714609    2             
iter:   8  21:03:22  -7.75  -4.90  -269.714610    2             

Converged after 8 iterations.

Dipole moment: (45.023687, -4.919129, 0.173456) |e|*Ang

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

Kinetic:       -613.712459
Potential:     +459.706749
External:        +0.000000
XC:            -126.432669
Entropy (-ST):   -0.521850
Local:          +10.984694
--------------------------
Free energy:   -269.975535
Extrapolated:  -269.714610

Fermi level: -2.18274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45397    0.23444
  0   296     -2.41629    0.22794
  0   297     -2.26822    0.17539
  0   298     -1.92287    0.01731

  1   295     -2.51397    0.24121
  1   296     -2.47506    0.23725
  1   297     -2.36749    0.21596
  1   298     -2.28142    0.18211



Forces in eV/Ang:
  0 Cu    0.00373   -0.00993    0.02964
  1 Cu    0.00299   -0.00276    0.05211
  2 Cu    0.00578    0.00103    0.04311
  3 Cu   -0.00413    0.00019    0.04289
  4 Cu    0.01285   -0.00779   -0.02128
  5 Cu   -0.00580    0.00567    0.00506
  6 Cu   -0.02254   -0.02173   -0.04514
  7 Cu    0.00383   -0.02198   -0.03853
  8 Cu    0.00060   -0.00117    0.00030
  9 Cu    0.00034   -0.00129   -0.00501
 10 Cu    0.00888   -0.00213   -0.00404
 11 Cu    0.00665   -0.00145    0.00370
 12 Cu    0.02637   -0.04273    0.04761
 13 Cu    0.00810   -0.01284    0.00712
 14 Cu    0.00669   -0.00530   -0.01066
 15 Cu    0.02349   -0.00781   -0.01422
 16 Cu   -0.00449    0.00246    0.05220
 17 Cu    0.00334   -0.00175    0.03889
 18 Cu    0.00304    0.01308    0.02791
 19 Cu   -0.01446    0.00156    0.04521
 20 Cu   -0.01163   -0.04185   -0.00231
 21 Cu    0.00790   -0.01733   -0.00749
 22 Cu   -0.01354    0.00560   -0.05943
 23 Cu    0.00190   -0.00138   -0.00439
 24 Cu   -0.00028   -0.00554   -0.00547
 25 Cu    0.00147   -0.01260    0.01024
 26 Cu    0.00066   -0.00296   -0.00487
 27 Cu    0.00288   -0.00791   -0.00980
 28 Cu    0.00121   -0.01966   -0.01678
 29 Cu    0.00787   -0.01634   -0.00645
 30 Cu   -0.00769    0.00132    0.04978
 31 Cu    0.00153   -0.00065    0.03945
 32 Cu    0.00395   -0.00649   -0.06911
 33 Cu    0.00981   -0.02175   -0.08812
 34 Cu    0.00021   -0.00434   -0.00957
 35 Cu    0.00290    0.00181   -0.01220
 36 Cu    0.01488   -0.00263   -0.01402
 37 Cu    0.02541   -0.02851   -0.04958
 38 Cu    0.00379    0.00328    0.04541
 39 Cu    0.01257    0.00188    0.05162
 40 Cu   -0.00477   -0.01002   -0.04808
 41 Cu    0.01350   -0.01702   -0.05363
 42 Cu    0.00576   -0.00691   -0.03016
 43 Cu    0.00083   -0.00103   -0.00179
 44 Cu    0.00512   -0.00431   -0.00821
 45 Cu    0.00521   -0.00858   -0.01085
 46 Cu    0.00453   -0.00288   -0.00961
 47 Cu    0.00879   -0.01486   -0.01752
 48 H     0.01856    0.07201    0.11766
 49 H    -0.21835    0.25522   -0.45284
 50 H     0.10381    0.05189    0.15474
 51 H    -0.01155    0.01163    0.00291
 52 H    -0.00416   -0.00113    0.01646
 53 H    -0.02228   -0.02581    0.04019
 54 H    -0.00973   -0.01004    0.01579
 55 H    -0.01067    0.05287    0.02975
 56 H    -0.08431    0.04146   -0.01567
 57 H     0.00835   -0.01742    0.00236
 58 H     0.00181   -0.00504    0.01361
 59 H    -0.00155   -0.00217    0.01325
 60 H    -0.01820   -0.00942   -0.00233
 61 H     0.00018   -0.00223    0.00064
 62 H     0.01138   -0.01180    0.00623
 63 H    -0.01642    0.00998    0.01048
 64 H    -0.00562   -0.00331    0.00573
 65 H     0.00124   -0.00721    0.00451
 66 O     0.10278    0.10138    0.30127
 67 O    -0.01813    0.02390   -0.01527
 68 O     0.03015   -0.01811   -0.00563
 69 O    -0.09377   -0.13491    0.04131
 70 O     0.00745   -0.00601   -0.00045
 71 O     0.00282   -0.01109    0.00117
 72 O    -0.00028   -0.00293    0.00196
 73 O    -0.00208    0.00067    0.00426

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155424    1.468787   14.199142    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445991    3.682321   14.186046    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743245    1.466499   14.199037    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027106    3.682413   14.205607    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318007    4.376967   16.364498    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022878    2.177495   16.332603    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731773    4.414322   16.272182    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461662    2.179205   16.290002    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735360    5.917753   14.193438    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020535    8.134895   14.194621    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302508    5.895116   14.211620    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583318    8.142922   14.185773    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590114    6.634856   16.277271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298633    8.843134   16.303120    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023493    6.625694   16.310719    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304118    1.457289   14.198317    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586080    3.687070   14.182850    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171053    4.412757   16.264094    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588395    2.183944   16.316287    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163053    5.913737   14.188154    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449519    8.136387   14.181312    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730171    8.857457   16.274663    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445896    6.635442   16.297885    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162076    8.854786   16.259733    ( 0.0000,  0.0000,  0.0000)
  48 H      0.344016    1.808105   19.585814    ( 0.0000,  0.0000,  0.0000)
  49 H      7.168787    2.751576   17.738538    ( 0.0000,  0.0000,  0.0000)
  50 H      6.614756    2.486368   19.956526    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025191    4.578475   19.659318    ( 0.0000,  0.0000,  0.0000)
  52 H      4.195978    4.437909   18.589140    ( 0.0000,  0.0000,  0.0000)
  53 H      0.750883    3.995220   19.628576    ( 0.0000,  0.0000,  0.0000)
  54 H      1.395843    4.931485   18.524790    ( 0.0000,  0.0000,  0.0000)
  55 H      4.793689    1.484666   20.284288    ( 0.0000,  0.0000,  0.0000)
  56 H      4.707326    3.066078   20.314724    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360331    6.179863   19.670796    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354218    7.076636   18.565868    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095492    6.816986   20.106645    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032139    9.011178   19.666866    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197355    8.951121   18.580395    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801198    8.469540   19.700250    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388370    9.317688   18.521854    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664685    5.879724   20.065013    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594692    7.605806   20.072371    ( 0.0000,  0.0000,  0.0000)
  66 O      7.540972    2.667497   19.526609    ( 0.0000,  0.0000,  0.0000)
  67 O      4.039683    4.518334   19.580363    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360900    0.389306   19.530716    ( 0.0000,  0.0000,  0.0000)
  69 O      5.242152    2.292109   20.657838    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486890    7.022166   19.567385    ( 0.0000,  0.0000,  0.0000)
  71 O      4.044821    8.905682   19.576334    ( 0.0000,  0.0000,  0.0000)
  72 O      1.329790    4.850330   19.528232    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098045    6.752782   20.450759    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:05:09  -4.98   +inf  -269.715173    3             
iter:   2  21:06:16  -5.82  -3.83  -269.714910    2             
iter:   3  21:07:22  -6.48  -3.89  -269.714543    2             
iter:   4  21:08:28  -5.54  -4.22  -269.714478    3             
iter:   5  21:09:34  -6.59  -4.30  -269.714464    2             
iter:   6  21:10:40  -6.49  -4.49  -269.714385    2             
iter:   7  21:11:46  -6.53  -4.72  -269.714372    2             
iter:   8  21:12:52  -7.56  -4.82  -269.714371    2             

Converged after 8 iterations.

Dipole moment: (45.003276, -4.945869, 0.175380) |e|*Ang

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

Kinetic:       -613.706968
Potential:     +459.705283
External:        +0.000000
XC:            -126.440071
Entropy (-ST):   -0.521862
Local:          +10.988316
--------------------------
Free energy:   -269.975302
Extrapolated:  -269.714371

Fermi level: -2.18184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45308    0.23444
  0   296     -2.41544    0.22795
  0   297     -2.26734    0.17540
  0   298     -1.92193    0.01730

  1   295     -2.51315    0.24122
  1   296     -2.47407    0.23723
  1   297     -2.36638    0.21590
  1   298     -2.28052    0.18212



Forces in eV/Ang:
  0 Cu    0.00292   -0.00911    0.02805
  1 Cu    0.00078   -0.00125    0.04913
  2 Cu    0.00604   -0.00033    0.04288
  3 Cu   -0.00185    0.00117    0.03955
  4 Cu    0.01350   -0.00789   -0.02200
  5 Cu   -0.00661    0.00555    0.00421
  6 Cu   -0.02427   -0.02205   -0.04487
  7 Cu    0.00460   -0.02169   -0.03888
  8 Cu   -0.00080   -0.00069    0.00034
  9 Cu    0.00102   -0.00235   -0.00342
 10 Cu    0.00924   -0.00013   -0.00432
 11 Cu    0.00588   -0.00256    0.00392
 12 Cu    0.02601   -0.04292    0.04647
 13 Cu    0.00899   -0.01125    0.00247
 14 Cu    0.00527   -0.00398   -0.01544
 15 Cu    0.02246   -0.00559   -0.01860
 16 Cu   -0.00564    0.00335    0.04954
 17 Cu    0.00438   -0.00183    0.03821
 18 Cu    0.00281    0.01198    0.02453
 19 Cu   -0.01387    0.00012    0.04458
 20 Cu   -0.00932   -0.04139   -0.00343
 21 Cu    0.00831   -0.01795   -0.00895
 22 Cu   -0.01417    0.00779   -0.06103
 23 Cu    0.00216   -0.00289   -0.00305
 24 Cu    0.00173   -0.00479   -0.00593
 25 Cu    0.00115   -0.01233    0.00927
 26 Cu    0.00021   -0.00100   -0.00688
 27 Cu    0.00326   -0.00798   -0.00996
 28 Cu    0.00135   -0.02061   -0.01972
 29 Cu    0.00607   -0.01698   -0.00651
 30 Cu   -0.00715    0.00055    0.05013
 31 Cu    0.00147   -0.00036    0.03759
 32 Cu    0.00410   -0.00890   -0.06866
 33 Cu    0.01101   -0.02252   -0.08797
 34 Cu    0.00121   -0.00435   -0.00982
 35 Cu    0.00294   -0.00034   -0.01160
 36 Cu    0.01626   -0.00284   -0.01531
 37 Cu    0.02560   -0.02790   -0.05413
 38 Cu    0.00519    0.00455    0.04210
 39 Cu    0.01099    0.00081    0.04962
 40 Cu   -0.00698   -0.00905   -0.05026
 41 Cu    0.01344   -0.01668   -0.05585
 42 Cu    0.00611   -0.00698   -0.03215
 43 Cu    0.00081   -0.00106   -0.00188
 44 Cu    0.00353   -0.00345   -0.00892
 45 Cu    0.00603   -0.01053   -0.01063
 46 Cu    0.00592   -0.00427   -0.00913
 47 Cu    0.00779   -0.01537   -0.01958
 48 H     0.02514    0.06060    0.11930
 49 H    -0.21852    0.25653   -0.45350
 50 H     0.10904    0.05059    0.15366
 51 H    -0.02340    0.01663    0.00343
 52 H    -0.00063   -0.00011   -0.00093
 53 H    -0.02231   -0.02625    0.03927
 54 H    -0.01002   -0.00974    0.01442
 55 H    -0.07050   -0.05107   -0.01950
 56 H    -0.02355   -0.04743    0.02209
 57 H     0.00813   -0.01615    0.00190
 58 H     0.00183   -0.00489    0.01052
 59 H    -0.00115   -0.00209    0.01361
 60 H    -0.00815   -0.01143   -0.00344
 61 H    -0.00280   -0.00363    0.01649
 62 H     0.01289   -0.00929    0.00554
 63 H    -0.01577    0.00937    0.01173
 64 H    -0.00177    0.00414    0.00821
 65 H    -0.00309    0.00299    0.00254
 66 O     0.08841    0.11964    0.30585
 67 O     0.00047   -0.00036    0.01303
 68 O     0.03170   -0.02410   -0.00572
 69 O    -0.09287    0.08616    0.04987
 70 O     0.00847   -0.00824    0.00260
 71 O    -0.01312   -0.02011   -0.02253
 72 O    -0.00172   -0.00326    0.00490
 73 O    -0.00160   -0.01823    0.00330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155480    1.468759   14.198999    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446069    3.682305   14.185944    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743321    1.466464   14.198912    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027155    3.682383   14.205572    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318148    4.376722   16.364523    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022918    2.177440   16.332627    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731864    4.414210   16.272093    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461801    2.179161   16.289867    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735418    5.917710   14.193382    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020583    8.134834   14.194546    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302531    5.895054   14.211593    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583333    8.142903   14.185626    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590194    6.634843   16.277153    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298696    8.843086   16.302989    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023616    6.625642   16.310582    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304149    1.457248   14.198202    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586125    3.687043   14.182732    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171159    4.412671   16.263926    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588381    2.183872   16.316106    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163120    5.913729   14.188055    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449587    8.136339   14.181201    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730263    8.857390   16.274701    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445963    6.635404   16.297756    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162147    8.854721   16.259561    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346074    1.808760   19.584240    ( 0.0000,  0.0000,  0.0000)
  49 H      7.169573    2.752756   17.737953    ( 0.0000,  0.0000,  0.0000)
  50 H      6.616990    2.486512   19.955899    ( 0.0000,  0.0000,  0.0000)
  51 H      3.025418    4.576880   19.659834    ( 0.0000,  0.0000,  0.0000)
  52 H      4.196496    4.435006   18.589445    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751381    3.995688   19.628041    ( 0.0000,  0.0000,  0.0000)
  54 H      1.396994    4.932487   18.524930    ( 0.0000,  0.0000,  0.0000)
  55 H      4.797096    1.482780   20.284842    ( 0.0000,  0.0000,  0.0000)
  56 H      4.710233    3.064414   20.316737    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360444    6.179825   19.670914    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354308    7.076718   18.566087    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095439    6.816790   20.106540    ( 0.0000,  0.0000,  0.0000)
  60 H      3.032708    9.011766   19.667305    ( 0.0000,  0.0000,  0.0000)
  61 H      4.197651    8.951571   18.581058    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801435    8.469614   19.700625    ( 0.0000,  0.0000,  0.0000)
  63 H      1.388730    9.317101   18.521845    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664605    5.879302   20.064652    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594537    7.604884   20.071890    ( 0.0000,  0.0000,  0.0000)
  66 O      7.542388    2.668652   19.525615    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040528    4.517439   19.581051    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361193    0.389440   19.530441    ( 0.0000,  0.0000,  0.0000)
  69 O      5.245957    2.293073   20.658247    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487037    7.022165   19.567552    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045191    8.905861   19.576194    ( 0.0000,  0.0000,  0.0000)
  72 O      1.330587    4.850558   19.528319    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097899    6.751637   20.450586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:16:23  -4.88   +inf  -269.715395    3             
iter:   2  21:17:29  -5.76  -3.78  -269.714567    3             
iter:   3  21:18:35  -6.31  -3.89  -269.714295    2             
iter:   4  21:19:41  -5.88  -4.13  -269.714081    3             
iter:   5  21:20:47  -5.94  -4.33  -269.714197    2             
iter:   6  21:21:54  -6.59  -4.47  -269.714112    2             
iter:   7  21:23:00  -6.26  -4.59  -269.714072    2             
iter:   8  21:24:06  -7.88  -4.77  -269.714068    2             

Converged after 8 iterations.

Dipole moment: (44.989542, -4.972233, 0.175351) |e|*Ang

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

Kinetic:       -613.662246
Potential:     +459.663532
External:        +0.000000
XC:            -126.442899
Entropy (-ST):   -0.521842
Local:          +10.988466
--------------------------
Free energy:   -269.974989
Extrapolated:  -269.714068

Fermi level: -2.18102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45215    0.23442
  0   296     -2.41463    0.22796
  0   297     -2.26652    0.17540
  0   298     -1.92116    0.01731

  1   295     -2.51241    0.24123
  1   296     -2.47330    0.23724
  1   297     -2.36584    0.21598
  1   298     -2.27976    0.18215



Forces in eV/Ang:
  0 Cu    0.00376   -0.01001    0.03024
  1 Cu    0.00315   -0.00286    0.05282
  2 Cu    0.00575    0.00110    0.04349
  3 Cu   -0.00431    0.00010    0.04354
  4 Cu    0.01304   -0.00774   -0.02145
  5 Cu   -0.00558    0.00551    0.00463
  6 Cu   -0.02244   -0.02169   -0.04532
  7 Cu    0.00384   -0.02221   -0.03888
  8 Cu    0.00051   -0.00114    0.00206
  9 Cu    0.00014   -0.00162   -0.00392
 10 Cu    0.00855   -0.00219   -0.00257
 11 Cu    0.00668   -0.00178    0.00426
 12 Cu    0.02593   -0.04166    0.04813
 13 Cu    0.00757   -0.01284    0.00590
 14 Cu    0.00677   -0.00456   -0.00737
 15 Cu    0.02275   -0.00786   -0.01470
 16 Cu   -0.00440    0.00250    0.05286
 17 Cu    0.00325   -0.00180    0.03941
 18 Cu    0.00307    0.01323    0.02857
 19 Cu   -0.01448    0.00161    0.04574
 20 Cu   -0.01182   -0.04215   -0.00253
 21 Cu    0.00806   -0.01731   -0.00762
 22 Cu   -0.01358    0.00558   -0.05951
 23 Cu    0.00186   -0.00171   -0.00330
 24 Cu   -0.00027   -0.00501   -0.00462
 25 Cu    0.00187   -0.01260    0.01062
 26 Cu    0.00092   -0.00271   -0.00363
 27 Cu    0.00295   -0.00811   -0.00914
 28 Cu    0.00167   -0.01962   -0.01738
 29 Cu    0.00744   -0.01679   -0.00576
 30 Cu   -0.00770    0.00136    0.05016
 31 Cu    0.00154   -0.00070    0.03994
 32 Cu    0.00396   -0.00634   -0.06955
 33 Cu    0.00978   -0.02166   -0.08852
 34 Cu    0.00031   -0.00423   -0.00796
 35 Cu    0.00298    0.00150   -0.01135
 36 Cu    0.01490   -0.00227   -0.01289
 37 Cu    0.02688   -0.03055   -0.05273
 38 Cu    0.00368    0.00329    0.04610
 39 Cu    0.01265    0.00194    0.05214
 40 Cu   -0.00452   -0.01018   -0.04842
 41 Cu    0.01364   -0.01718   -0.05410
 42 Cu    0.00584   -0.00687   -0.03066
 43 Cu    0.00035   -0.00128   -0.00087
 44 Cu    0.00483   -0.00350   -0.00697
 45 Cu    0.00477   -0.00889   -0.01398
 46 Cu    0.00468   -0.00311   -0.00895
 47 Cu    0.00840   -0.01457   -0.01830
 48 H     0.01347    0.08316    0.11776
 49 H    -0.21889    0.25789   -0.45236
 50 H     0.09892    0.05214    0.15881
 51 H    -0.00316    0.01780    0.00177
 52 H    -0.00348    0.00230    0.01919
 53 H    -0.02335   -0.03081    0.03947
 54 H    -0.00863   -0.01024    0.01662
 55 H    -0.02950    0.02682    0.01484
 56 H    -0.06446    0.01272   -0.00470
 57 H     0.00898   -0.01580    0.00241
 58 H     0.00205   -0.00460    0.00872
 59 H    -0.00253   -0.00624    0.01462
 60 H    -0.01162   -0.00981   -0.00336
 61 H     0.00215   -0.00080   -0.01208
 62 H     0.01551   -0.00337    0.00440
 63 H    -0.01554    0.00939    0.00085
 64 H    -0.00615   -0.01253    0.00170
 65 H     0.00176   -0.00409    0.00878
 66 O     0.11633    0.09324    0.29902
 67 O    -0.02566   -0.00138   -0.01327
 68 O     0.02592   -0.02820    0.00812
 69 O    -0.09116   -0.06460    0.04247
 70 O     0.00667   -0.00594    0.00446
 71 O    -0.00545   -0.01326    0.01561
 72 O     0.00363    0.00423    0.00193
 73 O     0.00052    0.01764    0.00347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155560    1.468715   14.198875    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446147    3.682302   14.185785    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743376    1.466370   14.198776    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027210    3.682363   14.205501    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318268    4.376497   16.364598    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022873    2.177344   16.332723    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731992    4.414063   16.272268    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461958    2.179067   16.289825    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735475    5.917672   14.193321    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020606    8.134760   14.194480    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302562    5.894985   14.211550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583372    8.142859   14.185505    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590286    6.634826   16.277078    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298771    8.843050   16.302911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023760    6.625594   16.310477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304180    1.457200   14.198112    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586180    3.687031   14.182567    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171262    4.412580   16.263865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588406    2.183692   16.315922    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163189    5.913705   14.187933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449679    8.136302   14.181119    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730339    8.857328   16.274690    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446018    6.635373   16.297646    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162237    8.854673   16.259445    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348205    1.810362   19.582515    ( 0.0000,  0.0000,  0.0000)
  49 H      7.170884    2.754302   17.737281    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619459    2.486745   19.955578    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026374    4.575547   19.660478    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197139    4.432122   18.590319    ( 0.0000,  0.0000,  0.0000)
  53 H      0.751947    3.996140   19.627469    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398391    4.933725   18.525228    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801827    1.482380   20.285961    ( 0.0000,  0.0000,  0.0000)
  56 H      4.712820    3.063806   20.318402    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360590    6.179764   19.671051    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354442    7.076836   18.566167    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095381    6.816471   20.106534    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033336    9.012469   19.667782    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198151    8.952213   18.580941    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801807    8.469923   19.701037    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389137    9.316470   18.521499    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664340    5.878431   20.064036    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594511    7.603793   20.071639    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544953    2.669261   19.524217    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040783    4.515412   19.581304    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361461    0.389274   19.530688    ( 0.0000,  0.0000,  0.0000)
  69 O      5.250425    2.291438   20.658446    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487191    7.022250   19.567834    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045732    8.906354   19.577142    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331876    4.851080   19.528397    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097804    6.751405   20.450455    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:25:52  -4.78   +inf  -269.716710    3             
iter:   2  21:26:58  -5.00  -3.47  -269.715956    3             
iter:   3  21:28:04  -5.84  -3.54  -269.713828    2             
iter:   4  21:29:11  -5.73  -4.15  -269.713662    3             
iter:   5  21:30:17  -6.30  -4.31  -269.713755    2             
iter:   6  21:31:23  -6.76  -4.30  -269.713679    2             
iter:   7  21:32:29  -6.20  -4.60  -269.713659    2             
iter:   8  21:33:35  -7.50  -4.70  -269.713653    2             

Converged after 8 iterations.

Dipole moment: (44.954173, -5.041415, 0.177529) |e|*Ang

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

Kinetic:       -613.666271
Potential:     +459.666309
External:        +0.000000
XC:            -126.443199
Entropy (-ST):   -0.521866
Local:          +10.990440
--------------------------
Free energy:   -269.974586
Extrapolated:  -269.713653

Fermi level: -2.18032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45149    0.23443
  0   296     -2.41401    0.22797
  0   297     -2.26589    0.17544
  0   298     -1.92035    0.01729

  1   295     -2.51183    0.24124
  1   296     -2.47252    0.23723
  1   297     -2.36482    0.21588
  1   298     -2.27904    0.18213



Forces in eV/Ang:
  0 Cu    0.00268   -0.00888    0.02755
  1 Cu    0.00016   -0.00084    0.04827
  2 Cu    0.00613   -0.00074    0.04274
  3 Cu   -0.00120    0.00139    0.03853
  4 Cu    0.01389   -0.00794   -0.02307
  5 Cu   -0.00673    0.00529    0.00294
  6 Cu   -0.02486   -0.02227   -0.04556
  7 Cu    0.00496   -0.02184   -0.03980
  8 Cu   -0.00086   -0.00049    0.00176
  9 Cu    0.00090   -0.00277   -0.00080
 10 Cu    0.00903    0.00054   -0.00281
 11 Cu    0.00578   -0.00304    0.00539
 12 Cu    0.02601   -0.04253    0.04624
 13 Cu    0.00921   -0.01126    0.00087
 14 Cu    0.00490   -0.00266   -0.01646
 15 Cu    0.02132   -0.00527   -0.01993
 16 Cu   -0.00600    0.00367    0.04869
 17 Cu    0.00465   -0.00189    0.03786
 18 Cu    0.00278    0.01171    0.02354
 19 Cu   -0.01366   -0.00030    0.04431
 20 Cu   -0.00876   -0.04148   -0.00448
 21 Cu    0.00849   -0.01807   -0.00997
 22 Cu   -0.01440    0.00860   -0.06221
 23 Cu    0.00212   -0.00363   -0.00154
 24 Cu    0.00202   -0.00432   -0.00553
 25 Cu    0.00168   -0.01235    0.01008
 26 Cu    0.00037   -0.00075   -0.00611
 27 Cu    0.00331   -0.00895   -0.00924
 28 Cu    0.00130   -0.02020   -0.01906
 29 Cu    0.00519   -0.01830   -0.00498
 30 Cu   -0.00700    0.00033    0.05012
 31 Cu    0.00142   -0.00031    0.03698
 32 Cu    0.00411   -0.00956   -0.06947
 33 Cu    0.01148   -0.02281   -0.08894
 34 Cu    0.00120   -0.00405   -0.00847
 35 Cu    0.00304   -0.00062   -0.00967
 36 Cu    0.01627   -0.00285   -0.01554
 37 Cu    0.02674   -0.02919   -0.05955
 38 Cu    0.00558    0.00498    0.04104
 39 Cu    0.01052    0.00052    0.04886
 40 Cu   -0.00741   -0.00886   -0.05167
 41 Cu    0.01352   -0.01675   -0.05718
 42 Cu    0.00638   -0.00685   -0.03367
 43 Cu    0.00027   -0.00139   -0.00013
 44 Cu    0.00300   -0.00294   -0.00806
 45 Cu    0.00621   -0.01058   -0.00882
 46 Cu    0.00654   -0.00544   -0.00873
 47 Cu    0.00743   -0.01469   -0.01895
 48 H     0.03476    0.04830    0.12097
 49 H    -0.21926    0.25972   -0.45194
 50 H     0.11026    0.05529    0.15256
 51 H    -0.02547    0.01972    0.00136
 52 H    -0.00145    0.00259    0.00122
 53 H    -0.01710   -0.02521    0.03767
 54 H    -0.00882   -0.00986    0.01207
 55 H    -0.05876   -0.01868   -0.00753
 56 H    -0.03873   -0.02555    0.00936
 57 H     0.00868   -0.01275    0.00197
 58 H     0.00324   -0.00509    0.01607
 59 H    -0.00029   -0.00571    0.01320
 60 H    -0.01293   -0.01059   -0.00335
 61 H    -0.00469   -0.00302    0.02571
 62 H     0.00877   -0.01429    0.00647
 63 H    -0.01508    0.00746    0.02224
 64 H     0.00491    0.00271    0.01030
 65 H    -0.00366    0.01018    0.00576
 66 O     0.07583    0.13160    0.30977
 67 O     0.00573    0.00392    0.01278
 68 O     0.03747   -0.01756   -0.01957
 69 O    -0.08721    0.03229    0.04806
 70 O     0.00414   -0.01318   -0.00359
 71 O    -0.00296   -0.01879   -0.03492
 72 O    -0.01230   -0.00148    0.00972
 73 O    -0.00648   -0.02388   -0.00236

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155552    1.468718   14.198879    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446154    3.682293   14.185810    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743375    1.466384   14.198777    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027202    3.682352   14.205508    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318263    4.376496   16.364586    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022872    2.177352   16.332690    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731980    4.414074   16.272236    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461945    2.179083   16.289796    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735477    5.917655   14.193343    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020623    8.134764   14.194478    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302562    5.894988   14.211545    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583372    8.142873   14.185492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590291    6.634817   16.277088    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298771    8.843048   16.302909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023742    6.625581   16.310494    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304188    1.457200   14.198116    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586182    3.687014   14.182580    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171272    4.412573   16.263865    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588413    2.183686   16.315851    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163189    5.913701   14.187941    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449666    8.136310   14.181120    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730349    8.857314   16.274735    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446033    6.635352   16.297655    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162230    8.854675   16.259453    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348417    1.810201   19.582517    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171001    2.754374   17.737303    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619595    2.486790   19.955578    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026302    4.575617   19.660499    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197181    4.432128   18.590262    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752024    3.996196   19.627443    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398436    4.933774   18.525218    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801804    1.482256   20.285856    ( 0.0000,  0.0000,  0.0000)
  56 H      4.712991    3.063658   20.318451    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360594    6.179792   19.671051    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354463    7.076838   18.566213    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095401    6.816450   20.106537    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033337    9.012485   19.667790    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198127    8.952231   18.581154    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801765    8.469867   19.701063    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389155    9.316440   18.521642    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664413    5.878492   20.064072    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594483    7.603902   20.071655    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544771    2.669515   19.524225    ( 0.0000,  0.0000,  0.0000)
  67 O      4.040975    4.515247   19.581461    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361567    0.389323   19.530518    ( 0.0000,  0.0000,  0.0000)
  69 O      5.250567    2.291818   20.658459    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487164    7.022199   19.567775    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045793    8.906360   19.576866    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331815    4.851082   19.528466    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097747    6.751185   20.450408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:37:34  -4.91   +inf  -269.716530    3             
iter:   2  21:38:40  -5.25  -3.61  -269.715056    2             
iter:   3  21:39:46  -5.93  -3.73  -269.713978    2             
iter:   4  21:40:52  -5.79  -4.34  -269.713680    2             
iter:   5  21:41:58  -6.46  -4.69  -269.713678    2             
iter:   6  21:43:04  -7.53  -4.93  -269.713681    2             

Converged after 6 iterations.

Dipole moment: (44.958158, -5.040482, 0.177195) |e|*Ang

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

Kinetic:       -613.658150
Potential:     +459.667672
External:        +0.000000
XC:            -126.443481
Entropy (-ST):   -0.521830
Local:          +10.981193
--------------------------
Free energy:   -269.974596
Extrapolated:  -269.713681

Fermi level: -2.17965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45078    0.23442
  0   296     -2.41333    0.22797
  0   297     -2.26521    0.17543
  0   298     -1.91977    0.01730

  1   295     -2.51110    0.24123
  1   296     -2.47186    0.23723
  1   297     -2.36442    0.21597
  1   298     -2.27841    0.18216



Forces in eV/Ang:
  0 Cu    0.00308   -0.00911    0.03025
  1 Cu    0.00113   -0.00150    0.05143
  2 Cu    0.00601   -0.00000    0.04479
  3 Cu   -0.00217    0.00099    0.04192
  4 Cu    0.01363   -0.00791   -0.02153
  5 Cu   -0.00626    0.00529    0.00454
  6 Cu   -0.02406   -0.02205   -0.04436
  7 Cu    0.00454   -0.02200   -0.03833
  8 Cu   -0.00005   -0.00107    0.00151
  9 Cu    0.00096   -0.00229   -0.00216
 10 Cu    0.00901   -0.00069   -0.00225
 11 Cu    0.00607   -0.00257    0.00517
 12 Cu    0.02650   -0.04252    0.04735
 13 Cu    0.00805   -0.01149    0.00179
 14 Cu    0.00577   -0.00385   -0.01197
 15 Cu    0.02173   -0.00578   -0.01741
 16 Cu   -0.00547    0.00315    0.05190
 17 Cu    0.00419   -0.00185    0.04034
 18 Cu    0.00289    0.01202    0.02697
 19 Cu   -0.01390    0.00037    0.04660
 20 Cu   -0.00970   -0.04174   -0.00278
 21 Cu    0.00837   -0.01786   -0.00798
 22 Cu   -0.01413    0.00758   -0.06008
 23 Cu    0.00209   -0.00274   -0.00197
 24 Cu    0.00102   -0.00474   -0.00466
 25 Cu    0.00168   -0.01224    0.01032
 26 Cu    0.00059   -0.00174   -0.00491
 27 Cu    0.00326   -0.00835   -0.00960
 28 Cu    0.00124   -0.02087   -0.01969
 29 Cu    0.00610   -0.01733   -0.00662
 30 Cu   -0.00727    0.00083    0.05186
 31 Cu    0.00142   -0.00041    0.03958
 32 Cu    0.00409   -0.00854   -0.06848
 33 Cu    0.01096   -0.02241   -0.08762
 34 Cu    0.00058   -0.00427   -0.00816
 35 Cu    0.00291    0.00025   -0.01021
 36 Cu    0.01543   -0.00331   -0.01322
 37 Cu    0.02764   -0.02816   -0.05526
 38 Cu    0.00493    0.00432    0.04455
 39 Cu    0.01118    0.00099    0.05175
 40 Cu   -0.00643   -0.00933   -0.04952
 41 Cu    0.01355   -0.01691   -0.05469
 42 Cu    0.00623   -0.00690   -0.03143
 43 Cu    0.00048   -0.00112   -0.00051
 44 Cu    0.00395   -0.00337   -0.00727
 45 Cu    0.00575   -0.01052   -0.01441
 46 Cu    0.00594   -0.00442   -0.00911
 47 Cu    0.00812   -0.01548   -0.01961
 48 H     0.02134    0.06353    0.12208
 49 H    -0.21934    0.25888   -0.45211
 50 H     0.10022    0.05500    0.15557
 51 H    -0.01779    0.02040   -0.00086
 52 H    -0.00381    0.00747    0.00651
 53 H    -0.01981   -0.02916    0.03842
 54 H    -0.01066   -0.01233    0.01425
 55 H    -0.05611   -0.00027   -0.00162
 56 H    -0.05011   -0.01174    0.00128
 57 H     0.00911   -0.01364    0.00152
 58 H     0.00252   -0.00498    0.01192
 59 H    -0.00177   -0.00619    0.01329
 60 H    -0.01153   -0.01154   -0.00510
 61 H    -0.00186   -0.00297    0.00840
 62 H     0.01138   -0.00916    0.00401
 63 H    -0.01573    0.00931    0.01098
 64 H     0.00324   -0.00184    0.00893
 65 H    -0.00144    0.00753    0.00719
 66 O     0.08502    0.12119    0.30589
 67 O    -0.00413    0.00305    0.00368
 68 O     0.03355   -0.01744   -0.01216
 69 O    -0.08527    0.00909    0.04834
 70 O     0.00472   -0.00910   -0.00149
 71 O     0.00028   -0.01843   -0.02116
 72 O    -0.00595   -0.00160    0.00638
 73 O    -0.00444   -0.01482   -0.00032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155545    1.468716   14.198886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446169    3.682281   14.185846    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743373    1.466399   14.198786    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027189    3.682336   14.205523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318259    4.376493   16.364573    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022856    2.177367   16.332627    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731965    4.414085   16.272221    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461922    2.179111   16.289764    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735480    5.917629   14.193384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020646    8.134768   14.194486    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302562    5.894995   14.211539    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583374    8.142891   14.185478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590303    6.634803   16.277105    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298768    8.843035   16.302896    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023714    6.625564   16.310510    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457197   14.198128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586187    3.686989   14.182600    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171285    4.412551   16.263892    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588440    2.183685   16.315749    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163190    5.913695   14.187955    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449649    8.136323   14.181132    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730366    8.857283   16.274761    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446057    6.635318   16.297670    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162224    8.854671   16.259463    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348713    1.810040   19.582537    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171251    2.754528   17.737337    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619771    2.486886   19.955617    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026242    4.575776   19.660518    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197247    4.432200   18.590198    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752158    3.996267   19.627395    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398512    4.933850   18.525222    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801776    1.482200   20.285695    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713227    3.063496   20.318460    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360607    6.179842   19.671044    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354499    7.076842   18.566260    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095424    6.816397   20.106546    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033359    9.012507   19.667785    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198110    8.952273   18.581403    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801706    8.469811   19.701089    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389185    9.316398   18.521811    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664551    5.878566   20.064133    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594449    7.604107   20.071708    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544490    2.669941   19.524206    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041268    4.514875   19.581696    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361750    0.389430   19.530243    ( 0.0000,  0.0000,  0.0000)
  69 O      5.250900    2.292388   20.658496    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487114    7.022135   19.567676    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045963    8.906377   19.576435    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331762    4.851086   19.528578    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097646    6.750818   20.450328    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:46:55  -5.42   +inf  -269.714255    2             
iter:   2  21:48:01  -5.74  -3.87  -269.714118    2             
iter:   3  21:49:07  -6.58  -3.91  -269.713680    2             
iter:   4  21:50:13  -5.82  -4.50  -269.713639    2             
iter:   5  21:51:19  -7.40  -4.72  -269.713611    2             

Converged after 5 iterations.

Dipole moment: (44.963640, -5.037398, 0.177605) |e|*Ang

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

Kinetic:       -613.711513
Potential:     +459.714203
External:        +0.000000
XC:            -126.435729
Entropy (-ST):   -0.521831
Local:          +10.980343
--------------------------
Free energy:   -269.974527
Extrapolated:  -269.713611

Fermi level: -2.17944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45056    0.23442
  0   296     -2.41312    0.22797
  0   297     -2.26500    0.17543
  0   298     -1.91954    0.01730

  1   295     -2.51095    0.24124
  1   296     -2.47165    0.23723
  1   297     -2.36419    0.21596
  1   298     -2.27822    0.18216



Forces in eV/Ang:
  0 Cu    0.00302   -0.00898    0.02959
  1 Cu    0.00087   -0.00132    0.05040
  2 Cu    0.00606   -0.00009    0.04429
  3 Cu   -0.00190    0.00114    0.04087
  4 Cu    0.01370   -0.00794   -0.02201
  5 Cu   -0.00633    0.00520    0.00401
  6 Cu   -0.02427   -0.02207   -0.04470
  7 Cu    0.00459   -0.02201   -0.03869
  8 Cu   -0.00006   -0.00107    0.00186
  9 Cu    0.00086   -0.00223   -0.00155
 10 Cu    0.00898   -0.00076   -0.00193
 11 Cu    0.00621   -0.00247    0.00575
 12 Cu    0.02645   -0.04227    0.04898
 13 Cu    0.00821   -0.01137    0.00326
 14 Cu    0.00573   -0.00391   -0.01014
 15 Cu    0.02153   -0.00557   -0.01586
 16 Cu   -0.00561    0.00317    0.05106
 17 Cu    0.00436   -0.00187    0.03982
 18 Cu    0.00287    0.01184    0.02607
 19 Cu   -0.01385    0.00022    0.04614
 20 Cu   -0.00944   -0.04166   -0.00327
 21 Cu    0.00840   -0.01785   -0.00842
 22 Cu   -0.01422    0.00788   -0.06058
 23 Cu    0.00209   -0.00265   -0.00166
 24 Cu    0.00093   -0.00479   -0.00443
 25 Cu    0.00166   -0.01222    0.01078
 26 Cu    0.00058   -0.00185   -0.00456
 27 Cu    0.00329   -0.00856   -0.00800
 28 Cu    0.00158   -0.02043   -0.01810
 29 Cu    0.00612   -0.01765   -0.00466
 30 Cu   -0.00726    0.00081    0.05144
 31 Cu    0.00142   -0.00036    0.03887
 32 Cu    0.00409   -0.00886   -0.06882
 33 Cu    0.01112   -0.02246   -0.08791
 34 Cu    0.00060   -0.00419   -0.00770
 35 Cu    0.00284    0.00032   -0.00947
 36 Cu    0.01541   -0.00330   -0.01161
 37 Cu    0.02726   -0.02803   -0.05301
 38 Cu    0.00510    0.00439    0.04362
 39 Cu    0.01101    0.00087    0.05103
 40 Cu   -0.00667   -0.00923   -0.05007
 41 Cu    0.01352   -0.01687   -0.05506
 42 Cu    0.00629   -0.00682   -0.03198
 43 Cu    0.00046   -0.00112    0.00002
 44 Cu    0.00399   -0.00345   -0.00705
 45 Cu    0.00566   -0.01035   -0.01267
 46 Cu    0.00580   -0.00464   -0.00735
 47 Cu    0.00781   -0.01525   -0.01818
 48 H     0.00671    0.08922    0.12001
 49 H    -0.21884    0.25896   -0.45232
 50 H     0.09128    0.05623    0.15935
 51 H    -0.00553    0.01906   -0.00049
 52 H    -0.00373    0.00774    0.01446
 53 H    -0.02329   -0.03262    0.03962
 54 H    -0.01095   -0.01254    0.01819
 55 H    -0.04183    0.02362    0.00912
 56 H    -0.05930    0.00592   -0.00532
 57 H     0.00956   -0.01530    0.00150
 58 H     0.00170   -0.00502    0.00634
 59 H    -0.00418   -0.00863    0.01360
 60 H    -0.00592   -0.01172   -0.00749
 61 H     0.00220   -0.00189   -0.01637
 62 H     0.01725   -0.00047    0.00137
 63 H    -0.01475    0.00987   -0.00565
 64 H    -0.00101   -0.01225    0.00454
 65 H     0.00161   -0.00027    0.00864
 66 O     0.10718    0.10289    0.30184
 67 O    -0.01672    0.00449   -0.00557
 68 O     0.02855   -0.02380    0.00287
 69 O    -0.08802   -0.02795    0.04443
 70 O     0.00543   -0.00649    0.00354
 71 O    -0.00526   -0.01874    0.00204
 72 O    -0.00106    0.00242    0.00222
 73 O    -0.00038   -0.00077    0.00230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155546    1.468716   14.198887    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446171    3.682280   14.185851    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743373    1.466399   14.198788    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027188    3.682335   14.205526    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318259    4.376492   16.364577    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022854    2.177369   16.332625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731965    4.414085   16.272228    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461920    2.179114   16.289767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735481    5.917627   14.193389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020647    8.134768   14.194488    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302562    5.894996   14.211540    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583375    8.142892   14.185478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590304    6.634802   16.277110    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298769    8.843034   16.302897    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023712    6.625563   16.310515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457196   14.198131    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586187    3.686987   14.182604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171286    4.412548   16.263901    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588443    2.183687   16.315747    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163190    5.913695   14.187957    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449648    8.136324   14.181135    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730367    8.857280   16.274763    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446059    6.635314   16.297675    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162223    8.854671   16.259466    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348698    1.810100   19.582535    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171279    2.754546   17.737339    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619760    2.486899   19.955634    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026272    4.575791   19.660519    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197252    4.432213   18.590215    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752161    3.996262   19.627393    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398519    4.933856   18.525234    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801807    1.482265   20.285707    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713221    3.063531   20.318439    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360609    6.179842   19.671043    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354501    7.076843   18.566247    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095419    6.816385   20.106548    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033376    9.012508   19.667777    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198121    8.952280   18.581354    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801716    8.469831   19.701084    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389190    9.316396   18.521779    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664555    5.878544   20.064127    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594454    7.604108   20.071719    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544522    2.669934   19.524192    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041260    4.514835   19.581693    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361754    0.389426   19.530257    ( 0.0000,  0.0000,  0.0000)
  69 O      5.250933    2.292346   20.658492    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487111    7.022138   19.567679    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045971    8.906378   19.576458    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331775    4.851097   19.528578    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097647    6.750820   20.450328    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:56:10  -5.22   +inf  -269.714830    2             
iter:   2  21:57:16  -5.52  -3.78  -269.714461    2             
iter:   3  21:58:22  -6.33  -3.85  -269.713744    2             
iter:   4  21:59:28  -6.03  -4.64  -269.713598    2             
iter:   5  22:00:34  -7.00  -5.06  -269.713607    2             
iter:   6  22:01:41  -8.05  -5.21  -269.713605    2             

Converged after 6 iterations.

Dipole moment: (44.963585, -5.037057, 0.177673) |e|*Ang

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

Kinetic:       -613.717514
Potential:     +459.718189
External:        +0.000000
XC:            -126.434494
Entropy (-ST):   -0.521829
Local:          +10.981128
--------------------------
Free energy:   -269.974520
Extrapolated:  -269.713605

Fermi level: -2.17958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45071    0.23442
  0   296     -2.41325    0.22797
  0   297     -2.26512    0.17543
  0   298     -1.91968    0.01730

  1   295     -2.51104    0.24123
  1   296     -2.47178    0.23723
  1   297     -2.36425    0.21594
  1   298     -2.27834    0.18216



Forces in eV/Ang:
  0 Cu    0.00326   -0.00935    0.02952
  1 Cu    0.00173   -0.00189    0.05111
  2 Cu    0.00594    0.00032    0.04381
  3 Cu   -0.00278    0.00072    0.04165
  4 Cu    0.01343   -0.00780   -0.02213
  5 Cu   -0.00612    0.00535    0.00380
  6 Cu   -0.02356   -0.02196   -0.04537
  7 Cu    0.00440   -0.02208   -0.03927
  8 Cu    0.00032   -0.00102    0.00086
  9 Cu    0.00039   -0.00208   -0.00336
 10 Cu    0.00884   -0.00120   -0.00288
 11 Cu    0.00647   -0.00227    0.00429
 12 Cu    0.02715   -0.04263    0.04714
 13 Cu    0.00813   -0.01266    0.00244
 14 Cu    0.00619   -0.00417   -0.01362
 15 Cu    0.02222   -0.00764   -0.01712
 16 Cu   -0.00512    0.00296    0.05141
 17 Cu    0.00392   -0.00186    0.03935
 18 Cu    0.00293    0.01238    0.02674
 19 Cu   -0.01405    0.00070    0.04572
 20 Cu   -0.01032   -0.04188   -0.00349
 21 Cu    0.00824   -0.01772   -0.00851
 22 Cu   -0.01394    0.00698   -0.06071
 23 Cu    0.00197   -0.00218   -0.00337
 24 Cu    0.00041   -0.00488   -0.00528
 25 Cu    0.00187   -0.01252    0.01007
 26 Cu    0.00074   -0.00214   -0.00499
 27 Cu    0.00305   -0.00821   -0.00940
 28 Cu    0.00091   -0.02085   -0.01847
 29 Cu    0.00696   -0.01647   -0.00642
 30 Cu   -0.00739    0.00097    0.05075
 31 Cu    0.00144   -0.00048    0.03899
 32 Cu    0.00407   -0.00783   -0.06966
 33 Cu    0.01067   -0.02218   -0.08862
 34 Cu    0.00037   -0.00421   -0.00892
 35 Cu    0.00302    0.00093   -0.01131
 36 Cu    0.01443   -0.00293   -0.01400
 37 Cu    0.02712   -0.02830   -0.05449
 38 Cu    0.00456    0.00402    0.04425
 39 Cu    0.01161    0.00125    0.05124
 40 Cu   -0.00587   -0.00960   -0.04998
 41 Cu    0.01360   -0.01705   -0.05526
 42 Cu    0.00617   -0.00693   -0.03179
 43 Cu    0.00042   -0.00129   -0.00104
 44 Cu    0.00441   -0.00363   -0.00782
 45 Cu    0.00518   -0.00987   -0.01301
 46 Cu    0.00527   -0.00306   -0.00914
 47 Cu    0.00879   -0.01558   -0.01880
 48 H     0.00683    0.08830    0.11983
 49 H    -0.21922    0.25851   -0.45178
 50 H     0.09165    0.05379    0.15884
 51 H    -0.00604    0.01832   -0.00049
 52 H    -0.00428    0.00738    0.01424
 53 H    -0.02348   -0.03290    0.03957
 54 H    -0.01104   -0.01245    0.01819
 55 H    -0.04191    0.02052    0.01042
 56 H    -0.05981    0.00314   -0.00471
 57 H     0.00983   -0.01552    0.00166
 58 H     0.00167   -0.00488    0.00653
 59 H    -0.00456   -0.00734    0.01403
 60 H    -0.00586   -0.01192   -0.00601
 61 H     0.00126   -0.00227   -0.01535
 62 H     0.01722   -0.00047    0.00248
 63 H    -0.01546    0.00950   -0.00487
 64 H    -0.00272   -0.01318    0.00303
 65 H     0.00229   -0.00129    0.00936
 66 O     0.12553    0.08141    0.30147
 67 O    -0.02506    0.00648   -0.01031
 68 O     0.02314   -0.03350    0.01690
 69 O    -0.09246   -0.05593    0.04233
 70 O     0.00496   -0.00594    0.00755
 71 O    -0.01553   -0.01965    0.02167
 72 O    -0.00120    0.00768   -0.00193
 73 O     0.00298    0.02066    0.00147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155547    1.468714   14.198887    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446173    3.682279   14.185854    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743373    1.466398   14.198790    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027187    3.682334   14.205527    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318261    4.376491   16.364580    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022849    2.177369   16.332618    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731964    4.414084   16.272233    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461916    2.179114   16.289769    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735481    5.917625   14.193394    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134767   14.194490    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302563    5.894996   14.211539    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583376    8.142892   14.185478    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590306    6.634800   16.277117    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298768    8.843031   16.302899    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023710    6.625562   16.310520    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304199    1.457196   14.198133    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586188    3.686985   14.182605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171285    4.412544   16.263913    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588448    2.183689   16.315740    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163190    5.913693   14.187959    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449647    8.136324   14.181138    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857275   16.274764    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446061    6.635312   16.297681    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162224    8.854668   16.259472    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348667    1.810215   19.582530    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171333    2.754580   17.737343    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619739    2.486919   19.955666    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026332    4.575819   19.660520    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197261    4.432238   18.590247    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752168    3.996252   19.627389    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398531    4.933868   18.525257    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801867    1.482388   20.285734    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713206    3.063593   20.318397    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360616    6.179843   19.671041    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354503    7.076845   18.566222    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095409    6.816363   20.106553    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033412    9.012510   19.667766    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198140    8.952294   18.581258    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801737    8.469871   19.701075    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389199    9.316392   18.521715    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664558    5.878499   20.064113    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594468    7.604108   20.071743    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544634    2.669863   19.524164    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041223    4.514762   19.581673    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361748    0.389393   19.530322    ( 0.0000,  0.0000,  0.0000)
  69 O      5.250986    2.292189   20.658478    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487103    7.022146   19.567697    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045961    8.906377   19.576554    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331800    4.851132   19.528566    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097657    6.750881   20.450325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:03:26  -6.04   +inf  -269.713944    2             
iter:   2  22:04:32  -6.04  -4.03  -269.713745    2             
iter:   3  22:05:38  -6.88  -4.11  -269.713624    2             
iter:   4  22:06:44  -7.11  -4.99  -269.713621    2             
iter:   5  22:07:50  -7.37  -5.29  -269.713616    2             
iter:   6  22:08:56  -8.46  -5.33  -269.713617    2             

Converged after 6 iterations.

Dipole moment: (44.961325, -5.037871, 0.177418) |e|*Ang

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

Kinetic:       -613.724476
Potential:     +459.724414
External:        +0.000000
XC:            -126.434116
Entropy (-ST):   -0.521833
Local:          +10.981477
--------------------------
Free energy:   -269.974534
Extrapolated:  -269.713617

Fermi level: -2.17969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45082    0.23442
  0   296     -2.41336    0.22797
  0   297     -2.26524    0.17543
  0   298     -1.91979    0.01730

  1   295     -2.51118    0.24123
  1   296     -2.47191    0.23723
  1   297     -2.36441    0.21595
  1   298     -2.27846    0.18216



Forces in eV/Ang:
  0 Cu    0.00326   -0.00932    0.02956
  1 Cu    0.00171   -0.00186    0.05106
  2 Cu    0.00595    0.00033    0.04384
  3 Cu   -0.00278    0.00076    0.04161
  4 Cu    0.01344   -0.00781   -0.02200
  5 Cu   -0.00612    0.00533    0.00394
  6 Cu   -0.02357   -0.02196   -0.04516
  7 Cu    0.00441   -0.02208   -0.03906
  8 Cu    0.00033   -0.00111    0.00148
  9 Cu    0.00044   -0.00212   -0.00271
 10 Cu    0.00884   -0.00129   -0.00218
 11 Cu    0.00649   -0.00231    0.00492
 12 Cu    0.02692   -0.04248    0.04790
 13 Cu    0.00802   -0.01257    0.00319
 14 Cu    0.00620   -0.00415   -0.01281
 15 Cu    0.02219   -0.00743   -0.01618
 16 Cu   -0.00513    0.00293    0.05144
 17 Cu    0.00395   -0.00187    0.03939
 18 Cu    0.00292    0.01234    0.02675
 19 Cu   -0.01405    0.00068    0.04579
 20 Cu   -0.01032   -0.04188   -0.00330
 21 Cu    0.00826   -0.01772   -0.00836
 22 Cu   -0.01395    0.00698   -0.06055
 23 Cu    0.00200   -0.00217   -0.00265
 24 Cu    0.00040   -0.00485   -0.00451
 25 Cu    0.00186   -0.01244    0.01070
 26 Cu    0.00073   -0.00220   -0.00422
 27 Cu    0.00303   -0.00815   -0.00846
 28 Cu    0.00097   -0.02073   -0.01765
 29 Cu    0.00685   -0.01659   -0.00549
 30 Cu   -0.00739    0.00099    0.05081
 31 Cu    0.00145   -0.00047    0.03901
 32 Cu    0.00407   -0.00786   -0.06942
 33 Cu    0.01066   -0.02217   -0.08840
 34 Cu    0.00035   -0.00423   -0.00818
 35 Cu    0.00296    0.00090   -0.01063
 36 Cu    0.01462   -0.00295   -0.01324
 37 Cu    0.02712   -0.02842   -0.05391
 38 Cu    0.00457    0.00401    0.04427
 39 Cu    0.01158    0.00122    0.05125
 40 Cu   -0.00585   -0.00960   -0.04977
 41 Cu    0.01358   -0.01704   -0.05504
 42 Cu    0.00616   -0.00692   -0.03161
 43 Cu    0.00040   -0.00124   -0.00038
 44 Cu    0.00441   -0.00356   -0.00704
 45 Cu    0.00536   -0.00989   -0.01152
 46 Cu    0.00537   -0.00325   -0.00838
 47 Cu    0.00860   -0.01547   -0.01769
 48 H     0.01139    0.08078    0.12028
 49 H    -0.21913    0.25860   -0.45185
 50 H     0.09458    0.05420    0.15745
 51 H    -0.00918    0.01841   -0.00024
 52 H    -0.00387    0.00714    0.01215
 53 H    -0.02276   -0.03183    0.03941
 54 H    -0.01106   -0.01221    0.01692
 55 H    -0.04609    0.01223    0.00657
 56 H    -0.05508   -0.00291   -0.00192
 57 H     0.00961   -0.01514    0.00159
 58 H     0.00186   -0.00494    0.00814
 59 H    -0.00381   -0.00704    0.01369
 60 H    -0.00762   -0.01192   -0.00591
 61 H     0.00015   -0.00269   -0.00830
 62 H     0.01578   -0.00293    0.00293
 63 H    -0.01542    0.00928    0.00005
 64 H    -0.00152   -0.01062    0.00424
 65 H     0.00145    0.00014    0.00854
 66 O     0.11565    0.09192    0.30247
 67 O    -0.01986    0.00649   -0.00704
 68 O     0.02586   -0.03047    0.00893
 69 O    -0.09071   -0.03678    0.04251
 70 O     0.00497   -0.00686    0.00481
 71 O    -0.01235   -0.01949    0.01019
 72 O    -0.00243    0.00570   -0.00020
 73 O     0.00172    0.01275    0.00133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155549    1.468712   14.198887    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446175    3.682278   14.185859    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743371    1.466396   14.198794    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027186    3.682331   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318265    4.376490   16.364584    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022841    2.177368   16.332608    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731965    4.414082   16.272239    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461912    2.179113   16.289773    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917622   14.193402    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020650    8.134767   14.194494    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302564    5.894998   14.211539    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583379    8.142892   14.185479    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590309    6.634797   16.277129    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298767    8.843026   16.302905    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023708    6.625562   16.310528    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304199    1.457194   14.198137    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586189    3.686983   14.182608    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171282    4.412537   16.263931    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588457    2.183692   16.315729    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163191    5.913691   14.187963    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449647    8.136326   14.181144    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730369    8.857269   16.274771    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446063    6.635309   16.297690    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162227    8.854665   16.259483    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348634    1.810369   19.582524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171416    2.754632   17.737350    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619716    2.486947   19.955711    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026414    4.575861   19.660524    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197276    4.432275   18.590290    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752179    3.996239   19.627383    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398549    4.933886   18.525289    ( 0.0000,  0.0000,  0.0000)
  55 H      4.801948    1.482548   20.285766    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713197    3.063668   20.318341    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360625    6.179846   19.671038    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354508    7.076847   18.566189    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095394    6.816333   20.106561    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033461    9.012512   19.667750    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198165    8.952313   18.581134    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801764    8.469926   19.701065    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389211    9.316384   18.521634    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664563    5.878436   20.064092    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594486    7.604111   20.071778    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544802    2.669757   19.524123    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041169    4.514651   19.581645    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361740    0.389338   19.530417    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251067    2.291964   20.658454    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487091    7.022156   19.567722    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045940    8.906376   19.576693    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331834    4.851186   19.528548    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097673    6.750981   20.450318    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:10:42  -6.17   +inf  -269.713715    2             
iter:   2  22:11:48  -6.64  -4.30  -269.713711    2             
iter:   3  22:12:54  -7.42  -4.37  -269.713636    2             

Converged after 3 iterations.

Dipole moment: (44.958854, -5.038527, 0.177012) |e|*Ang

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

Kinetic:       -613.731440
Potential:     +459.730345
External:        +0.000000
XC:            -126.433990
Entropy (-ST):   -0.521827
Local:          +10.982363
--------------------------
Free energy:   -269.974549
Extrapolated:  -269.713636

Fermi level: -2.18001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45112    0.23442
  0   296     -2.41365    0.22796
  0   297     -2.26555    0.17542
  0   298     -1.92012    0.01730

  1   295     -2.51148    0.24123
  1   296     -2.47225    0.23724
  1   297     -2.36473    0.21595
  1   298     -2.27878    0.18216



Forces in eV/Ang:
  0 Cu    0.00362   -0.01019    0.02964
  1 Cu    0.00305   -0.00273    0.05276
  2 Cu    0.00570    0.00090    0.04285
  3 Cu   -0.00428    0.00017    0.04343
  4 Cu    0.01312   -0.00778   -0.02216
  5 Cu   -0.00569    0.00568    0.00386
  6 Cu   -0.02254   -0.02211   -0.04598
  7 Cu    0.00412   -0.02199   -0.03935
  8 Cu    0.00067   -0.00138    0.00100
  9 Cu    0.00016   -0.00164   -0.00407
 10 Cu    0.00866   -0.00199   -0.00322
 11 Cu    0.00666   -0.00187    0.00406
 12 Cu    0.02727   -0.04245    0.04816
 13 Cu    0.00720   -0.01222    0.00374
 14 Cu    0.00650   -0.00508   -0.01126
 15 Cu    0.02226   -0.00745   -0.01481
 16 Cu   -0.00458    0.00277    0.05218
 17 Cu    0.00324   -0.00179    0.03827
 18 Cu    0.00308    0.01345    0.02776
 19 Cu   -0.01441    0.00145    0.04457
 20 Cu   -0.01172   -0.04196   -0.00313
 21 Cu    0.00783   -0.01760   -0.00830
 22 Cu   -0.01339    0.00550   -0.06038
 23 Cu    0.00177   -0.00162   -0.00371
 24 Cu   -0.00015   -0.00497   -0.00533
 25 Cu    0.00205   -0.01245    0.01075
 26 Cu    0.00090   -0.00284   -0.00366
 27 Cu    0.00305   -0.00871   -0.01012
 28 Cu    0.00168   -0.02046   -0.01912
 29 Cu    0.00809   -0.01723   -0.00751
 30 Cu   -0.00750    0.00111    0.04962
 31 Cu    0.00161   -0.00075    0.03975
 32 Cu    0.00393   -0.00611   -0.07004
 33 Cu    0.00997   -0.02190   -0.08939
 34 Cu    0.00011   -0.00439   -0.00914
 35 Cu    0.00305    0.00169   -0.01167
 36 Cu    0.01419   -0.00309   -0.01207
 37 Cu    0.02788   -0.02826   -0.05173
 38 Cu    0.00386    0.00355    0.04543
 39 Cu    0.01262    0.00176    0.05109
 40 Cu   -0.00453   -0.01008   -0.04908
 41 Cu    0.01367   -0.01727   -0.05458
 42 Cu    0.00604   -0.00714   -0.03146
 43 Cu    0.00044   -0.00118   -0.00065
 44 Cu    0.00480   -0.00388   -0.00760
 45 Cu    0.00434   -0.00886   -0.01480
 46 Cu    0.00412   -0.00352   -0.00994
 47 Cu    0.00870   -0.01504   -0.01925
 48 H     0.01694    0.07246    0.12105
 49 H    -0.21865    0.25871   -0.45131
 50 H     0.09967    0.05292    0.15569
 51 H    -0.01239    0.01834   -0.00040
 52 H    -0.00428    0.00683    0.01033
 53 H    -0.02135   -0.03134    0.03901
 54 H    -0.01050   -0.01203    0.01535
 55 H    -0.05049    0.00173    0.00284
 56 H    -0.05008   -0.01163    0.00094
 57 H     0.00982   -0.01486    0.00188
 58 H     0.00215   -0.00491    0.00978
 59 H    -0.00301   -0.00587    0.01385
 60 H    -0.01055   -0.01165   -0.00378
 61 H    -0.00108   -0.00274    0.00006
 62 H     0.01356   -0.00584    0.00475
 63 H    -0.01603    0.00920    0.00613
 64 H    -0.00056   -0.00752    0.00555
 65 H     0.00083    0.00210    0.00886
 66 O     0.12064    0.09111    0.30043
 67 O    -0.02068    0.00736   -0.00694
 68 O     0.02528   -0.03290    0.01216
 69 O    -0.08879   -0.04019    0.04044
 70 O     0.00529   -0.00713    0.00601
 71 O    -0.01502   -0.01889    0.01427
 72 O    -0.00172    0.00709   -0.00178
 73 O     0.00300    0.01510    0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155554    1.468707   14.198886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446177    3.682277   14.185860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743368    1.466390   14.198796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682330   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318272    4.376487   16.364591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022826    2.177366   16.332597    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731967    4.414075   16.272251    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461907    2.179110   16.289785    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917620   14.193409    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134765   14.194498    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302567    5.894999   14.211541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583383    8.142890   14.185485    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590313    6.634792   16.277139    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298767    8.843019   16.302908    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023711    6.625561   16.310531    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457192   14.198139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586191    3.686984   14.182607    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171275    4.412526   16.263960    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588473    2.183695   16.315721    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163192    5.913689   14.187968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449650    8.136326   14.181152    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857264   16.274770    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635305   16.297697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162231    8.854661   16.259494    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348621    1.810539   19.582520    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171536    2.754709   17.737361    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619711    2.486981   19.955766    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026511    4.575921   19.660528    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197296    4.432327   18.590340    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752203    3.996226   19.627371    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398578    4.933915   18.525327    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802038    1.482716   20.285791    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713212    3.063725   20.318279    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360639    6.179851   19.671035    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354516    7.076851   18.566153    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095378    6.816297   20.106572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033516    9.012515   19.667738    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198193    8.952339   18.581008    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801791    8.469986   19.701060    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389226    9.316372   18.521554    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664576    5.878362   20.064068    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594509    7.604126   20.071829    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545062    2.669604   19.524060    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041093    4.514497   19.581608    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361728    0.389246   19.530562    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251190    2.291635   20.658409    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487074    7.022168   19.567760    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045897    8.906377   19.576904    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331883    4.851272   19.528515    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097703    6.751138   20.450311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:47  -5.19   +inf  -269.714211    2             
iter:   2  22:18:53  -6.57  -4.37  -269.713830    2             
iter:   3  22:19:59  -5.91  -4.53  -269.713613    2             
iter:   4  22:21:05  -6.62  -4.73  -269.713586    2             
iter:   5  22:22:11  -7.71  -5.04  -269.713583    2             

Converged after 5 iterations.

Dipole moment: (44.953361, -5.041633, 0.177247) |e|*Ang

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

Kinetic:       -613.729918
Potential:     +459.729063
External:        +0.000000
XC:            -126.434318
Entropy (-ST):   -0.521837
Local:          +10.982509
--------------------------
Free energy:   -269.974502
Extrapolated:  -269.713583

Fermi level: -2.17989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45102    0.23442
  0   296     -2.41355    0.22797
  0   297     -2.26544    0.17543
  0   298     -1.91998    0.01730

  1   295     -2.51137    0.24123
  1   296     -2.47213    0.23724
  1   297     -2.36460    0.21595
  1   298     -2.27864    0.18215



Forces in eV/Ang:
  0 Cu    0.00338   -0.00960    0.02935
  1 Cu    0.00214   -0.00216    0.05139
  2 Cu    0.00589    0.00050    0.04334
  3 Cu   -0.00325    0.00054    0.04197
  4 Cu    0.01332   -0.00777   -0.02221
  5 Cu   -0.00596    0.00539    0.00370
  6 Cu   -0.02322   -0.02195   -0.04566
  7 Cu    0.00431   -0.02209   -0.03939
  8 Cu    0.00045   -0.00122    0.00139
  9 Cu    0.00027   -0.00196   -0.00323
 10 Cu    0.00882   -0.00151   -0.00242
 11 Cu    0.00666   -0.00217    0.00461
 12 Cu    0.02701   -0.04255    0.04799
 13 Cu    0.00786   -0.01306    0.00371
 14 Cu    0.00669   -0.00438   -0.01371
 15 Cu    0.02260   -0.00833   -0.01587
 16 Cu   -0.00494    0.00287    0.05144
 17 Cu    0.00371   -0.00182    0.03883
 18 Cu    0.00297    0.01271    0.02695
 19 Cu   -0.01416    0.00096    0.04521
 20 Cu   -0.01077   -0.04194   -0.00343
 21 Cu    0.00813   -0.01765   -0.00846
 22 Cu   -0.01375    0.00651   -0.06064
 23 Cu    0.00195   -0.00194   -0.00311
 24 Cu    0.00020   -0.00490   -0.00465
 25 Cu    0.00194   -0.01250    0.01082
 26 Cu    0.00075   -0.00247   -0.00390
 27 Cu    0.00277   -0.00805   -0.00859
 28 Cu    0.00070   -0.02069   -0.01731
 29 Cu    0.00735   -0.01628   -0.00561
 30 Cu   -0.00744    0.00103    0.05022
 31 Cu    0.00149   -0.00056    0.03898
 32 Cu    0.00402   -0.00733   -0.06986
 33 Cu    0.01044   -0.02203   -0.08896
 34 Cu    0.00023   -0.00426   -0.00835
 35 Cu    0.00293    0.00123   -0.01107
 36 Cu    0.01408   -0.00279   -0.01386
 37 Cu    0.02671   -0.02853   -0.05352
 38 Cu    0.00433    0.00387    0.04444
 39 Cu    0.01191    0.00143    0.05106
 40 Cu   -0.00538   -0.00980   -0.04970
 41 Cu    0.01360   -0.01714   -0.05504
 42 Cu    0.00610   -0.00697   -0.03166
 43 Cu    0.00036   -0.00124   -0.00041
 44 Cu    0.00457   -0.00373   -0.00718
 45 Cu    0.00532   -0.00947   -0.01003
 46 Cu    0.00509   -0.00262   -0.00891
 47 Cu    0.00893   -0.01542   -0.01707
 48 H     0.02547    0.05758    0.12199
 49 H    -0.21876    0.25868   -0.45204
 50 H     0.10495    0.05353    0.15286
 51 H    -0.01884    0.01846    0.00004
 52 H    -0.00341    0.00632    0.00597
 53 H    -0.01970   -0.02866    0.03868
 54 H    -0.01062   -0.01136    0.01271
 55 H    -0.05830   -0.01326   -0.00426
 56 H    -0.04185   -0.02194    0.00611
 57 H     0.00913   -0.01387    0.00160
 58 H     0.00238   -0.00499    0.01277
 59 H    -0.00125   -0.00492    0.01283
 60 H    -0.01359   -0.01187   -0.00382
 61 H    -0.00306   -0.00373    0.01319
 62 H     0.01067   -0.01089    0.00539
 63 H    -0.01584    0.00865    0.01487
 64 H     0.00182   -0.00183    0.00806
 65 H    -0.00102    0.00532    0.00668
 66 O     0.09656    0.11176    0.30619
 67 O    -0.01011    0.00772   -0.00064
 68 O     0.03094   -0.02509   -0.00526
 69 O    -0.08786    0.00302    0.04192
 70 O     0.00476   -0.00902    0.00059
 71 O    -0.00667   -0.01903   -0.01054
 72 O    -0.00555    0.00235    0.00338
 73 O    -0.00076   -0.00152    0.00090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155554    1.468707   14.198886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446177    3.682277   14.185860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743368    1.466389   14.198796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682330   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318272    4.376487   16.364592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022825    2.177366   16.332597    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731967    4.414074   16.272250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461907    2.179109   16.289785    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917620   14.193410    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134765   14.194499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302567    5.894999   14.211541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583383    8.142890   14.185485    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590313    6.634792   16.277140    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298767    8.843018   16.302909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023711    6.625562   16.310532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457192   14.198139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586192    3.686984   14.182606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171274    4.412526   16.263961    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588473    2.183695   16.315720    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163192    5.913689   14.187968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449650    8.136326   14.181152    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857263   16.274772    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635306   16.297697    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162232    8.854661   16.259496    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348628    1.810534   19.582520    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171543    2.754713   17.737361    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619716    2.486983   19.955766    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026511    4.575924   19.660529    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197297    4.432329   18.590339    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752206    3.996227   19.627370    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398579    4.933917   18.525326    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802036    1.482711   20.285786    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713220    3.063717   20.318280    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360639    6.179852   19.671035    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354517    7.076851   18.566154    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095378    6.816296   20.106572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033515    9.012515   19.667738    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198192    8.952340   18.581014    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801789    8.469984   19.701061    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389227    9.316370   18.521559    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664578    5.878363   20.064069    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594509    7.604130   20.071830    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545063    2.669607   19.524059    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041095    4.514489   19.581610    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361730    0.389244   19.530560    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251198    2.291641   20.658406    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487073    7.022168   19.567759    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045899    8.906377   19.576901    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331884    4.851274   19.528516    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097703    6.751138   20.450311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:25:49  -6.91   +inf  -269.713616    2             
iter:   2  22:26:55  -7.96  -4.89  -269.713602    2             
iter:   3  22:28:01  -8.20  -5.06  -269.713590    2             

Converged after 3 iterations.

Dipole moment: (44.952852, -5.041790, 0.177536) |e|*Ang

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

Kinetic:       -613.706872
Potential:     +459.710087
External:        +0.000000
XC:            -126.436975
Entropy (-ST):   -0.521827
Local:          +10.981084
--------------------------
Free energy:   -269.974503
Extrapolated:  -269.713590

Fermi level: -2.17975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45089    0.23442
  0   296     -2.41343    0.22797
  0   297     -2.26531    0.17543
  0   298     -1.91985    0.01730

  1   295     -2.51122    0.24123
  1   296     -2.47195    0.23723
  1   297     -2.36442    0.21593
  1   298     -2.27852    0.18216



Forces in eV/Ang:
  0 Cu    0.00316   -0.00923    0.02938
  1 Cu    0.00148   -0.00164    0.05076
  2 Cu    0.00597    0.00022    0.04373
  3 Cu   -0.00255    0.00091    0.04128
  4 Cu    0.01352   -0.00784   -0.02214
  5 Cu   -0.00624    0.00534    0.00388
  6 Cu   -0.02374   -0.02208   -0.04518
  7 Cu    0.00453   -0.02201   -0.03906
  8 Cu    0.00006   -0.00097    0.00084
  9 Cu    0.00044   -0.00214   -0.00279
 10 Cu    0.00883   -0.00095   -0.00317
 11 Cu    0.00637   -0.00233    0.00444
 12 Cu    0.02669   -0.04294    0.04791
 13 Cu    0.00848   -0.01141    0.00240
 14 Cu    0.00561   -0.00397   -0.01269
 15 Cu    0.02172   -0.00591   -0.01710
 16 Cu   -0.00529    0.00299    0.05111
 17 Cu    0.00404   -0.00192    0.03922
 18 Cu    0.00292    0.01219    0.02627
 19 Cu   -0.01399    0.00047    0.04556
 20 Cu   -0.01007   -0.04177   -0.00339
 21 Cu    0.00826   -0.01778   -0.00858
 22 Cu   -0.01401    0.00719   -0.06077
 23 Cu    0.00196   -0.00237   -0.00304
 24 Cu    0.00065   -0.00485   -0.00556
 25 Cu    0.00174   -0.01246    0.01006
 26 Cu    0.00065   -0.00190   -0.00519
 27 Cu    0.00331   -0.00872   -0.00977
 28 Cu    0.00155   -0.02034   -0.01947
 29 Cu    0.00649   -0.01789   -0.00661
 30 Cu   -0.00731    0.00094    0.05076
 31 Cu    0.00145   -0.00042    0.03878
 32 Cu    0.00407   -0.00807   -0.06931
 33 Cu    0.01076   -0.02235   -0.08841
 34 Cu    0.00064   -0.00422   -0.00896
 35 Cu    0.00305    0.00064   -0.01100
 36 Cu    0.01546   -0.00322   -0.01346
 37 Cu    0.02699   -0.02778   -0.05371
 38 Cu    0.00474    0.00410    0.04385
 39 Cu    0.01145    0.00108    0.05088
 40 Cu   -0.00609   -0.00944   -0.04997
 41 Cu    0.01358   -0.01701   -0.05524
 42 Cu    0.00622   -0.00694   -0.03189
 43 Cu    0.00055   -0.00133   -0.00076
 44 Cu    0.00423   -0.00364   -0.00807
 45 Cu    0.00548   -0.00996   -0.01318
 46 Cu    0.00544   -0.00489   -0.00940
 47 Cu    0.00801   -0.01508   -0.01917
 48 H     0.02477    0.05691    0.12213
 49 H    -0.21909    0.25865   -0.45225
 50 H     0.10568    0.05473    0.15195
 51 H    -0.01888    0.01804    0.00000
 52 H    -0.00349    0.00607    0.00615
 53 H    -0.02006   -0.02861    0.03891
 54 H    -0.01081   -0.01183    0.01225
 55 H    -0.05907   -0.01322   -0.00468
 56 H    -0.04103   -0.02132    0.00749
 57 H     0.00895   -0.01413    0.00167
 58 H     0.00223   -0.00513    0.01284
 59 H    -0.00110   -0.00525    0.01266
 60 H    -0.01455   -0.01181   -0.00431
 61 H    -0.00256   -0.00395    0.01348
 62 H     0.01034   -0.01146    0.00496
 63 H    -0.01578    0.00926    0.01515
 64 H     0.00185   -0.00156    0.00880
 65 H    -0.00139    0.00487    0.00586
 66 O     0.07857    0.12398    0.30720
 67 O    -0.00491    0.00796    0.00238
 68 O     0.03445   -0.01754   -0.01411
 69 O    -0.09162    0.02636    0.04745
 70 O     0.00496   -0.00933   -0.00116
 71 O     0.00025   -0.01836   -0.02342
 72 O    -0.00743   -0.00151    0.00705
 73 O    -0.00429   -0.01003    0.00043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155555    1.468707   14.198886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446177    3.682277   14.185860    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743368    1.466389   14.198796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682329   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318273    4.376486   16.364592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022824    2.177366   16.332595    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731967    4.414074   16.272250    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461906    2.179109   16.289786    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917620   14.193411    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134764   14.194499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302567    5.894999   14.211541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583383    8.142890   14.185486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590313    6.634791   16.277141    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298767    8.843018   16.302909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023711    6.625561   16.310532    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457191   14.198139    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586192    3.686984   14.182606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171274    4.412525   16.263963    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588474    2.183696   16.315719    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163192    5.913688   14.187968    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449650    8.136326   14.181153    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857263   16.274773    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635305   16.297698    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162232    8.854660   16.259498    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348642    1.810525   19.582521    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171556    2.754721   17.737363    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619727    2.486987   19.955765    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026510    4.575931   19.660530    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197300    4.432334   18.590337    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752212    3.996230   19.627368    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398583    4.933921   18.525325    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802031    1.482701   20.285777    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713237    3.063703   20.318284    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360640    6.179854   19.671034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354518    7.076851   18.566156    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095380    6.816294   20.106572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033514    9.012516   19.667738    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198192    8.952341   18.581025    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801786    8.469981   19.701063    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389228    9.316369   18.521568    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664583    5.878365   20.064071    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594509    7.604137   20.071833    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545054    2.669623   19.524058    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041103    4.514474   19.581615    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361738    0.389246   19.530550    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251211    2.291670   20.658404    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487071    7.022166   19.567755    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045906    8.906378   19.576888    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331883    4.851276   19.528519    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097700    6.751132   20.450308    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:54  -5.91   +inf  -269.713927    2             
iter:   2  22:33:00  -6.06  -4.04  -269.713715    2             
iter:   3  22:34:06  -6.86  -4.13  -269.713596    2             
iter:   4  22:35:12  -6.92  -4.96  -269.713587    2             
iter:   5  22:36:18  -7.34  -5.26  -269.713585    2             
iter:   6  22:37:24  -8.63  -5.56  -269.713586    2             

Converged after 6 iterations.

Dipole moment: (44.953384, -5.041739, 0.177310) |e|*Ang

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

Kinetic:       -613.728903
Potential:     +459.729669
External:        +0.000000
XC:            -126.434508
Entropy (-ST):   -0.521831
Local:          +10.981071
--------------------------
Free energy:   -269.974501
Extrapolated:  -269.713586

Fermi level: -2.17985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45098    0.23442
  0   296     -2.41352    0.22797
  0   297     -2.26540    0.17543
  0   298     -1.91994    0.01730

  1   295     -2.51133    0.24123
  1   296     -2.47207    0.23723
  1   297     -2.36455    0.21594
  1   298     -2.27861    0.18215



Forces in eV/Ang:
  0 Cu    0.00326   -0.00939    0.02943
  1 Cu    0.00177   -0.00191    0.05108
  2 Cu    0.00593    0.00033    0.04360
  3 Cu   -0.00285    0.00071    0.04164
  4 Cu    0.01342   -0.00780   -0.02210
  5 Cu   -0.00609    0.00538    0.00384
  6 Cu   -0.02353   -0.02199   -0.04529
  7 Cu    0.00440   -0.02202   -0.03913
  8 Cu    0.00030   -0.00112    0.00136
  9 Cu    0.00040   -0.00203   -0.00284
 10 Cu    0.00884   -0.00126   -0.00239
 11 Cu    0.00653   -0.00222    0.00481
 12 Cu    0.02688   -0.04252    0.04797
 13 Cu    0.00803   -0.01257    0.00323
 14 Cu    0.00633   -0.00418   -0.01251
 15 Cu    0.02228   -0.00751   -0.01615
 16 Cu   -0.00513    0.00296    0.05135
 17 Cu    0.00390   -0.00185    0.03911
 18 Cu    0.00294    0.01243    0.02664
 19 Cu   -0.01404    0.00071    0.04549
 20 Cu   -0.01038   -0.04187   -0.00336
 21 Cu    0.00820   -0.01774   -0.00841
 22 Cu   -0.01388    0.00689   -0.06058
 23 Cu    0.00199   -0.00217   -0.00288
 24 Cu    0.00044   -0.00489   -0.00472
 25 Cu    0.00187   -0.01247    0.01070
 26 Cu    0.00069   -0.00225   -0.00428
 27 Cu    0.00297   -0.00823   -0.00881
 28 Cu    0.00100   -0.02063   -0.01797
 29 Cu    0.00699   -0.01676   -0.00575
 30 Cu   -0.00737    0.00096    0.05057
 31 Cu    0.00146   -0.00049    0.03897
 32 Cu    0.00405   -0.00772   -0.06953
 33 Cu    0.01066   -0.02215   -0.08854
 34 Cu    0.00038   -0.00423   -0.00834
 35 Cu    0.00295    0.00098   -0.01078
 36 Cu    0.01454   -0.00294   -0.01337
 37 Cu    0.02693   -0.02837   -0.05347
 38 Cu    0.00455    0.00401    0.04422
 39 Cu    0.01162    0.00125    0.05106
 40 Cu   -0.00577   -0.00965   -0.04977
 41 Cu    0.01357   -0.01708   -0.05504
 42 Cu    0.00615   -0.00697   -0.03164
 43 Cu    0.00041   -0.00128   -0.00043
 44 Cu    0.00440   -0.00368   -0.00723
 45 Cu    0.00538   -0.00973   -0.01169
 46 Cu    0.00528   -0.00328   -0.00861
 47 Cu    0.00862   -0.01539   -0.01788
 48 H     0.02434    0.05789    0.12213
 49 H    -0.21899    0.25851   -0.45230
 50 H     0.10472    0.05379    0.15256
 51 H    -0.01885    0.01801   -0.00018
 52 H    -0.00375    0.00605    0.00611
 53 H    -0.01982   -0.02878    0.03891
 54 H    -0.01065   -0.01172    0.01263
 55 H    -0.05798   -0.01206   -0.00378
 56 H    -0.04235   -0.02041    0.00660
 57 H     0.00901   -0.01390    0.00168
 58 H     0.00222   -0.00499    0.01267
 59 H    -0.00112   -0.00484    0.01275
 60 H    -0.01367   -0.01186   -0.00388
 61 H    -0.00240   -0.00381    0.01257
 62 H     0.01059   -0.01092    0.00512
 63 H    -0.01589    0.00920    0.01426
 64 H     0.00159   -0.00166    0.00853
 65 H    -0.00122    0.00510    0.00614
 66 O     0.08681    0.11711    0.30685
 67 O    -0.00826    0.00822   -0.00024
 68 O     0.03232   -0.02011   -0.00950
 69 O    -0.09068    0.01350    0.04489
 70 O     0.00489   -0.00865   -0.00026
 71 O    -0.00207   -0.01841   -0.01639
 72 O    -0.00591    0.00001    0.00519
 73 O    -0.00272   -0.00587    0.00081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155555    1.468706   14.198886    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446177    3.682277   14.185861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743368    1.466388   14.198796    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682329   14.205531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318274    4.376485   16.364593    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022822    2.177365   16.332593    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731967    4.414073   16.272251    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461906    2.179108   16.289787    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917620   14.193412    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134764   14.194499    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302567    5.894999   14.211541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583384    8.142890   14.185486    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590314    6.634790   16.277143    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298766    8.843017   16.302910    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023711    6.625561   16.310533    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457191   14.198140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586192    3.686983   14.182606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171273    4.412523   16.263966    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588476    2.183697   16.315717    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163192    5.913688   14.187969    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449650    8.136326   14.181154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857262   16.274776    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635304   16.297699    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162233    8.854660   16.259500    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348663    1.810511   19.582523    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171577    2.754733   17.737365    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619743    2.486992   19.955765    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026508    4.575940   19.660531    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197305    4.432340   18.590335    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752221    3.996234   19.627365    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398588    4.933927   18.525324    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802025    1.482686   20.285763    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713262    3.063681   20.318289    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360641    6.179857   19.671034    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354520    7.076852   18.566158    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095382    6.816291   20.106572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033512    9.012516   19.667739    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198191    8.952343   18.581042    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801781    8.469977   19.701065    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389230    9.316366   18.521580    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664591    5.878369   20.064074    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594508    7.604147   20.071836    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545040    2.669646   19.524057    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041114    4.514451   19.581623    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361749    0.389250   19.530537    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251231    2.291711   20.658401    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487067    7.022164   19.567751    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045918    8.906379   19.576869    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331883    4.851279   19.528525    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097696    6.751124   20.450305    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:09  -6.58   +inf  -269.713612    2             
iter:   2  22:40:15  -7.45  -4.75  -269.713608    2             
iter:   3  22:41:21  -8.02  -4.84  -269.713590    2             

Converged after 3 iterations.

Dipole moment: (44.953569, -5.041679, 0.177439) |e|*Ang

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

Kinetic:       -613.705026
Potential:     +459.708240
External:        +0.000000
XC:            -126.436921
Entropy (-ST):   -0.521835
Local:          +10.981035
--------------------------
Free energy:   -269.974507
Extrapolated:  -269.713590

Fermi level: -2.17965

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45078    0.23442
  0   296     -2.41330    0.22796
  0   297     -2.26520    0.17543
  0   298     -1.91975    0.01730

  1   295     -2.51111    0.24123
  1   296     -2.47189    0.23724
  1   297     -2.36439    0.21596
  1   298     -2.27841    0.18215



Forces in eV/Ang:
  0 Cu    0.00361   -0.01003    0.02976
  1 Cu    0.00290   -0.00261    0.05238
  2 Cu    0.00578    0.00087    0.04326
  3 Cu   -0.00406    0.00028    0.04303
  4 Cu    0.01316   -0.00780   -0.02204
  5 Cu   -0.00572    0.00546    0.00394
  6 Cu   -0.02266   -0.02201   -0.04584
  7 Cu    0.00413   -0.02217   -0.03930
  8 Cu    0.00070   -0.00132    0.00107
  9 Cu    0.00009   -0.00177   -0.00377
 10 Cu    0.00864   -0.00195   -0.00292
 11 Cu    0.00674   -0.00197    0.00422
 12 Cu    0.02713   -0.04265    0.04816
 13 Cu    0.00767   -0.01251    0.00353
 14 Cu    0.00653   -0.00470   -0.01282
 15 Cu    0.02246   -0.00783   -0.01591
 16 Cu   -0.00458    0.00269    0.05212
 17 Cu    0.00337   -0.00184    0.03879
 18 Cu    0.00301    0.01321    0.02778
 19 Cu   -0.01442    0.00138    0.04516
 20 Cu   -0.01154   -0.04197   -0.00316
 21 Cu    0.00798   -0.01749   -0.00826
 22 Cu   -0.01357    0.00579   -0.06049
 23 Cu    0.00181   -0.00158   -0.00365
 24 Cu   -0.00023   -0.00499   -0.00510
 25 Cu    0.00205   -0.01251    0.01074
 26 Cu    0.00095   -0.00276   -0.00366
 27 Cu    0.00299   -0.00840   -0.00990
 28 Cu    0.00133   -0.02052   -0.01884
 29 Cu    0.00779   -0.01696   -0.00702
 30 Cu   -0.00757    0.00118    0.05003
 31 Cu    0.00155   -0.00067    0.03954
 32 Cu    0.00395   -0.00650   -0.06998
 33 Cu    0.01005   -0.02191   -0.08918
 34 Cu    0.00013   -0.00434   -0.00886
 35 Cu    0.00304    0.00164   -0.01157
 36 Cu    0.01423   -0.00287   -0.01371
 37 Cu    0.02709   -0.02829   -0.05302
 38 Cu    0.00393    0.00353    0.04531
 39 Cu    0.01250    0.00170    0.05137
 40 Cu   -0.00470   -0.01000   -0.04912
 41 Cu    0.01367   -0.01718   -0.05478
 42 Cu    0.00606   -0.00699   -0.03136
 43 Cu    0.00041   -0.00121   -0.00057
 44 Cu    0.00483   -0.00383   -0.00737
 45 Cu    0.00486   -0.00912   -0.01250
 46 Cu    0.00446   -0.00326   -0.01013
 47 Cu    0.00880   -0.01520   -0.01848
 48 H     0.02348    0.05938    0.12193
 49 H    -0.21911    0.25875   -0.45225
 50 H     0.10412    0.05437    0.15268
 51 H    -0.01822    0.01791   -0.00007
 52 H    -0.00351    0.00597    0.00646
 53 H    -0.02013   -0.02881    0.03897
 54 H    -0.01083   -0.01177    0.01281
 55 H    -0.05704   -0.00995   -0.00318
 56 H    -0.04298   -0.01858    0.00607
 57 H     0.00896   -0.01408    0.00162
 58 H     0.00219   -0.00507    0.01227
 59 H    -0.00125   -0.00514    0.01269
 60 H    -0.01347   -0.01185   -0.00438
 61 H    -0.00223   -0.00372    0.01115
 62 H     0.01097   -0.01051    0.00475
 63 H    -0.01569    0.00925    0.01321
 64 H     0.00158   -0.00207    0.00848
 65 H    -0.00115    0.00469    0.00601
 66 O     0.08462    0.11933    0.30718
 67 O    -0.00713    0.00841    0.00081
 68 O     0.03326   -0.01949   -0.01094
 69 O    -0.09080    0.01701    0.04533
 70 O     0.00499   -0.00897   -0.00027
 71 O    -0.00157   -0.01837   -0.01865
 72 O    -0.00661   -0.00038    0.00589
 73 O    -0.00304   -0.00748    0.00079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155556    1.468705   14.198885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446177    3.682277   14.185861    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743367    1.466387   14.198797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682329   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318275    4.376484   16.364595    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022820    2.177365   16.332590    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731968    4.414072   16.272251    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461905    2.179107   16.289789    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917619   14.193413    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134764   14.194500    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302568    5.895000   14.211541    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583385    8.142889   14.185487    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590314    6.634789   16.277145    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298766    8.843015   16.302911    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023712    6.625561   16.310534    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457191   14.198140    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586193    3.686984   14.182606    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171272    4.412521   16.263970    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588478    2.183698   16.315715    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163193    5.913687   14.187970    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449651    8.136326   14.181156    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857261   16.274778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635303   16.297700    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162234    8.854659   16.259504    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348691    1.810493   19.582525    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171604    2.754748   17.737368    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619764    2.487000   19.955765    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026507    4.575952   19.660533    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197310    4.432349   18.590332    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752232    3.996239   19.627361    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398594    4.933935   18.525323    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802017    1.482668   20.285744    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713295    3.063655   20.318295    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360642    6.179860   19.671033    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354523    7.076852   18.566161    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095384    6.816288   20.106571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033510    9.012517   19.667739    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198191    8.952346   18.581063    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801776    8.469971   19.701068    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389233    9.316362   18.521596    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664601    5.878373   20.064078    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594507    7.604161   20.071841    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545020    2.669677   19.524055    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041130    4.514420   19.581633    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361764    0.389256   19.530517    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251256    2.291768   20.658398    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487063    7.022162   19.567744    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045934    8.906381   19.576842    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331882    4.851283   19.528532    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097691    6.751111   20.450301    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:45:14  -5.55   +inf  -269.713916    2             
iter:   2  22:46:20  -6.73  -4.45  -269.713704    2             
iter:   3  22:47:26  -7.00  -4.58  -269.713655    2             
iter:   4  22:48:32  -6.34  -4.86  -269.713587    2             
iter:   5  22:49:38  -7.67  -5.59  -269.713583    2             

Converged after 5 iterations.

Dipole moment: (44.954078, -5.041666, 0.177381) |e|*Ang

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

Kinetic:       -613.731046
Potential:     +459.731404
External:        +0.000000
XC:            -126.434046
Entropy (-ST):   -0.521831
Local:          +10.981021
--------------------------
Free energy:   -269.974499
Extrapolated:  -269.713583

Fermi level: -2.17979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45092    0.23442
  0   296     -2.41345    0.22797
  0   297     -2.26533    0.17543
  0   298     -1.91988    0.01730

  1   295     -2.51126    0.24123
  1   296     -2.47201    0.23723
  1   297     -2.36449    0.21595
  1   298     -2.27855    0.18215



Forces in eV/Ang:
  0 Cu    0.00336   -0.00953    0.02942
  1 Cu    0.00203   -0.00209    0.05130
  2 Cu    0.00590    0.00046    0.04344
  3 Cu   -0.00313    0.00058    0.04188
  4 Cu    0.01336   -0.00778   -0.02215
  5 Cu   -0.00599    0.00537    0.00375
  6 Cu   -0.02331   -0.02195   -0.04547
  7 Cu    0.00433   -0.02209   -0.03929
  8 Cu    0.00041   -0.00114    0.00127
  9 Cu    0.00031   -0.00200   -0.00315
 10 Cu    0.00880   -0.00142   -0.00250
 11 Cu    0.00662   -0.00219    0.00460
 12 Cu    0.02691   -0.04257    0.04795
 13 Cu    0.00798   -0.01259    0.00335
 14 Cu    0.00639   -0.00432   -0.01239
 15 Cu    0.02233   -0.00754   -0.01600
 16 Cu   -0.00499    0.00289    0.05148
 17 Cu    0.00376   -0.00182    0.03900
 18 Cu    0.00296    0.01260    0.02688
 19 Cu   -0.01413    0.00089    0.04535
 20 Cu   -0.01066   -0.04194   -0.00339
 21 Cu    0.00816   -0.01766   -0.00840
 22 Cu   -0.01380    0.00663   -0.06059
 23 Cu    0.00197   -0.00205   -0.00314
 24 Cu    0.00024   -0.00493   -0.00479
 25 Cu    0.00192   -0.01255    0.01066
 26 Cu    0.00077   -0.00243   -0.00413
 27 Cu    0.00297   -0.00823   -0.00905
 28 Cu    0.00112   -0.02053   -0.01805
 29 Cu    0.00719   -0.01679   -0.00604
 30 Cu   -0.00744    0.00102    0.05033
 31 Cu    0.00148   -0.00055    0.03896
 32 Cu    0.00403   -0.00746   -0.06974
 33 Cu    0.01050   -0.02206   -0.08876
 34 Cu    0.00029   -0.00419   -0.00841
 35 Cu    0.00293    0.00115   -0.01099
 36 Cu    0.01447   -0.00292   -0.01333
 37 Cu    0.02689   -0.02841   -0.05314
 38 Cu    0.00438    0.00390    0.04442
 39 Cu    0.01184    0.00140    0.05108
 40 Cu   -0.00548   -0.00975   -0.04972
 41 Cu    0.01359   -0.01712   -0.05506
 42 Cu    0.00611   -0.00695   -0.03165
 43 Cu    0.00036   -0.00130   -0.00054
 44 Cu    0.00453   -0.00371   -0.00726
 45 Cu    0.00527   -0.00958   -0.01207
 46 Cu    0.00508   -0.00334   -0.00889
 47 Cu    0.00859   -0.01535   -0.01803
 48 H     0.02223    0.06148    0.12183
 49 H    -0.21898    0.25856   -0.45227
 50 H     0.10328    0.05399    0.15312
 51 H    -0.01770    0.01783   -0.00016
 52 H    -0.00372    0.00601    0.00669
 53 H    -0.02015   -0.02900    0.03906
 54 H    -0.01070   -0.01177    0.01318
 55 H    -0.05543   -0.00751   -0.00178
 56 H    -0.04463   -0.01651    0.00513
 57 H     0.00903   -0.01405    0.00169
 58 H     0.00212   -0.00496    0.01201
 59 H    -0.00136   -0.00499    0.01277
 60 H    -0.01264   -0.01189   -0.00422
 61 H    -0.00185   -0.00365    0.00954
 62 H     0.01134   -0.00983    0.00475
 63 H    -0.01575    0.00930    0.01195
 64 H     0.00121   -0.00249    0.00823
 65 H    -0.00098    0.00449    0.00615
 66 O     0.08894    0.11488    0.30658
 67 O    -0.00927    0.00880   -0.00063
 68 O     0.03171   -0.02041   -0.00796
 69 O    -0.09112    0.00762    0.04494
 70 O     0.00505   -0.00830    0.00038
 71 O    -0.00269   -0.01816   -0.01420
 72 O    -0.00555    0.00005    0.00506
 73 O    -0.00257   -0.00529    0.00111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155558    1.468704   14.198885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446178    3.682277   14.185862    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743366    1.466385   14.198797    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682328   14.205530    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318277    4.376483   16.364596    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022816    2.177364   16.332587    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731969    4.414070   16.272252    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461904    2.179105   16.289791    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917619   14.193415    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020648    8.134763   14.194502    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302569    5.895000   14.211542    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583386    8.142888   14.185489    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590315    6.634788   16.277148    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298766    8.843014   16.302912    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023713    6.625561   16.310535    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457190   14.198141    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586193    3.686984   14.182605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171270    4.412518   16.263976    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588481    2.183700   16.315713    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163193    5.913686   14.187972    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449651    8.136326   14.181158    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730368    8.857259   16.274782    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635302   16.297701    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162235    8.854658   16.259508    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348723    1.810475   19.582527    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171638    2.754768   17.737372    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619790    2.487009   19.955765    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026506    4.575967   19.660535    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197317    4.432359   18.590328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752247    3.996245   19.627357    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398603    4.933945   18.525321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802010    1.482649   20.285723    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713334    3.063624   20.318302    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360644    6.179865   19.671032    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354526    7.076853   18.566164    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095387    6.816283   20.106571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033509    9.012518   19.667740    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198191    8.952350   18.581087    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801769    8.469965   19.701072    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389237    9.316358   18.521615    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664613    5.878378   20.064083    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594505    7.604178   20.071847    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544997    2.669714   19.524052    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041148    4.514381   19.581645    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361782    0.389263   19.530495    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251288    2.291834   20.658393    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487057    7.022159   19.567737    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045955    8.906383   19.576810    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331882    4.851288   19.528541    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097684    6.751096   20.450295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:51:23  -7.94   +inf  -269.713578    2             
iter:   2  22:52:29  -9.13  -5.39  -269.713577    2             
iter:   3  22:53:35  -9.02  -5.50  -269.713579    2             

Converged after 3 iterations.

Dipole moment: (44.954516, -5.041727, 0.177421) |e|*Ang

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

Kinetic:       -613.710108
Potential:     +459.712455
External:        +0.000000
XC:            -126.436022
Entropy (-ST):   -0.521832
Local:          +10.981012
--------------------------
Free energy:   -269.974495
Extrapolated:  -269.713579

Fermi level: -2.17961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45074    0.23442
  0   296     -2.41328    0.22797
  0   297     -2.26517    0.17543
  0   298     -1.91971    0.01730

  1   295     -2.51109    0.24123
  1   296     -2.47184    0.23723
  1   297     -2.36436    0.21596
  1   298     -2.27838    0.18215



Forces in eV/Ang:
  0 Cu    0.00327   -0.00945    0.02978
  1 Cu    0.00189   -0.00190    0.05160
  2 Cu    0.00590    0.00039    0.04389
  3 Cu   -0.00300    0.00075    0.04215
  4 Cu    0.01340   -0.00784   -0.02191
  5 Cu   -0.00609    0.00542    0.00412
  6 Cu   -0.02343   -0.02211   -0.04517
  7 Cu    0.00444   -0.02201   -0.03880
  8 Cu    0.00026   -0.00123    0.00137
  9 Cu    0.00041   -0.00202   -0.00269
 10 Cu    0.00881   -0.00134   -0.00246
 11 Cu    0.00646   -0.00222    0.00487
 12 Cu    0.02682   -0.04248    0.04813
 13 Cu    0.00793   -0.01235    0.00307
 14 Cu    0.00616   -0.00411   -0.01263
 15 Cu    0.02222   -0.00724   -0.01633
 16 Cu   -0.00509    0.00293    0.05170
 17 Cu    0.00386   -0.00192    0.03933
 18 Cu    0.00294    0.01253    0.02701
 19 Cu   -0.01409    0.00070    0.04567
 20 Cu   -0.01048   -0.04180   -0.00303
 21 Cu    0.00815   -0.01773   -0.00824
 22 Cu   -0.01384    0.00676   -0.06047
 23 Cu    0.00194   -0.00212   -0.00266
 24 Cu    0.00045   -0.00486   -0.00470
 25 Cu    0.00183   -0.01235    0.01087
 26 Cu    0.00069   -0.00218   -0.00415
 27 Cu    0.00305   -0.00831   -0.00913
 28 Cu    0.00118   -0.02067   -0.01857
 29 Cu    0.00697   -0.01701   -0.00601
 30 Cu   -0.00735    0.00099    0.05086
 31 Cu    0.00149   -0.00047    0.03938
 32 Cu    0.00401   -0.00759   -0.06919
 33 Cu    0.01057   -0.02222   -0.08845
 34 Cu    0.00043   -0.00438   -0.00844
 35 Cu    0.00300    0.00094   -0.01073
 36 Cu    0.01477   -0.00290   -0.01345
 37 Cu    0.02701   -0.02830   -0.05362
 38 Cu    0.00451    0.00397    0.04458
 39 Cu    0.01172    0.00122    0.05131
 40 Cu   -0.00567   -0.00962   -0.04941
 41 Cu    0.01359   -0.01708   -0.05474
 42 Cu    0.00617   -0.00698   -0.03148
 43 Cu    0.00048   -0.00119   -0.00019
 44 Cu    0.00437   -0.00367   -0.00715
 45 Cu    0.00525   -0.00976   -0.01194
 46 Cu    0.00520   -0.00359   -0.00898
 47 Cu    0.00856   -0.01537   -0.01829
 48 H     0.02085    0.06392    0.12158
 49 H    -0.21897    0.25868   -0.45231
 50 H     0.10223    0.05438    0.15347
 51 H    -0.01678    0.01771   -0.00017
 52 H    -0.00362    0.00603    0.00711
 53 H    -0.02049   -0.02913    0.03912
 54 H    -0.01077   -0.01176    0.01343
 55 H    -0.05379   -0.00443   -0.00061
 56 H    -0.04599   -0.01379    0.00412
 57 H     0.00903   -0.01424    0.00160
 58 H     0.00203   -0.00503    0.01147
 59 H    -0.00161   -0.00524    0.01273
 60 H    -0.01210   -0.01194   -0.00465
 61 H    -0.00153   -0.00362    0.00731
 62 H     0.01194   -0.00908    0.00437
 63 H    -0.01557    0.00930    0.01042
 64 H     0.00103   -0.00310    0.00797
 65 H    -0.00078    0.00387    0.00607
 66 O     0.08966    0.11491    0.30659
 67 O    -0.00909    0.00910   -0.00067
 68 O     0.03202   -0.02084   -0.00776
 69 O    -0.09102    0.00613    0.04458
 70 O     0.00518   -0.00855    0.00030
 71 O    -0.00328   -0.01815   -0.01419
 72 O    -0.00588    0.00021    0.00483
 73 O    -0.00235   -0.00549    0.00103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155560    1.468702   14.198885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446178    3.682276   14.185863    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743365    1.466383   14.198798    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682328   14.205531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318279    4.376482   16.364599    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022812    2.177363   16.332583    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731970    4.414068   16.272254    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461902    2.179103   16.289794    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917619   14.193418    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020648    8.134762   14.194503    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302570    5.895000   14.211543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583387    8.142888   14.185492    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590316    6.634787   16.277151    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298765    8.843012   16.302913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023714    6.625560   16.310536    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457189   14.198142    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586194    3.686984   14.182605    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171267    4.412515   16.263983    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588485    2.183701   16.315709    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163193    5.913685   14.187974    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449652    8.136326   14.181161    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730369    8.857257   16.274786    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446061    6.635301   16.297702    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162237    8.854657   16.259514    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348761    1.810456   19.582529    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171680    2.754793   17.737377    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619819    2.487021   19.955766    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026506    4.575986   19.660538    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197326    4.432373   18.590325    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752264    3.996253   19.627351    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398614    4.933957   18.525320    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802004    1.482632   20.285699    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713379    3.063591   20.318308    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360646    6.179871   19.671031    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354530    7.076854   18.566167    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095391    6.816278   20.106571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033509    9.012519   19.667740    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198192    8.952354   18.581113    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801761    8.469960   19.701076    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389241    9.316353   18.521634    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664628    5.878382   20.064089    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594504    7.604199   20.071854    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544971    2.669757   19.524049    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041169    4.514334   19.581659    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361804    0.389271   19.530469    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251328    2.291909   20.658387    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487051    7.022156   19.567728    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045979    8.906387   19.576774    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331883    4.851294   19.528552    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097676    6.751078   20.450289    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:57:33  -6.86   +inf  -269.713627    2             
iter:   2  22:58:38  -6.51  -4.28  -269.713669    2             
iter:   3  22:59:45  -7.46  -4.35  -269.713579    2             

Converged after 3 iterations.

Dipole moment: (44.955060, -5.041650, 0.177340) |e|*Ang

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

Kinetic:       -613.771690
Potential:     +459.767654
External:        +0.000000
XC:            -126.429626
Entropy (-ST):   -0.521822
Local:          +10.980994
--------------------------
Free energy:   -269.974490
Extrapolated:  -269.713579

Fermi level: -2.17983

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45095    0.23442
  0   296     -2.41349    0.22797
  0   297     -2.26537    0.17542
  0   298     -1.91994    0.01730

  1   295     -2.51132    0.24123
  1   296     -2.47206    0.23723
  1   297     -2.36454    0.21595
  1   298     -2.27860    0.18216



Forces in eV/Ang:
  0 Cu    0.00354   -0.00972    0.02923
  1 Cu    0.00241   -0.00246    0.05114
  2 Cu    0.00590    0.00068    0.04311
  3 Cu   -0.00348    0.00032    0.04180
  4 Cu    0.01327   -0.00777   -0.02214
  5 Cu   -0.00578    0.00526    0.00359
  6 Cu   -0.02304   -0.02175   -0.04564
  7 Cu    0.00409   -0.02227   -0.03959
  8 Cu    0.00069   -0.00103    0.00135
  9 Cu    0.00013   -0.00195   -0.00351
 10 Cu    0.00870   -0.00162   -0.00246
 11 Cu    0.00685   -0.00206    0.00445
 12 Cu    0.02709   -0.04258    0.04817
 13 Cu    0.00796   -0.01281    0.00389
 14 Cu    0.00647   -0.00461   -0.01192
 15 Cu    0.02231   -0.00782   -0.01543
 16 Cu   -0.00476    0.00275    0.05153
 17 Cu    0.00359   -0.00174    0.03887
 18 Cu    0.00299    0.01279    0.02709
 19 Cu   -0.01426    0.00126    0.04529
 20 Cu   -0.01108   -0.04212   -0.00363
 21 Cu    0.00819   -0.01748   -0.00830
 22 Cu   -0.01379    0.00631   -0.06044
 23 Cu    0.00197   -0.00182   -0.00370
 24 Cu   -0.00017   -0.00501   -0.00485
 25 Cu    0.00202   -0.01275    0.01045
 26 Cu    0.00087   -0.00272   -0.00396
 27 Cu    0.00296   -0.00817   -0.00866
 28 Cu    0.00117   -0.02033   -0.01732
 29 Cu    0.00740   -0.01662   -0.00580
 30 Cu   -0.00762    0.00113    0.04989
 31 Cu    0.00145   -0.00066    0.03878
 32 Cu    0.00405   -0.00713   -0.07026
 33 Cu    0.01032   -0.02184   -0.08885
 34 Cu    0.00012   -0.00398   -0.00827
 35 Cu    0.00290    0.00146   -0.01126
 36 Cu    0.01420   -0.00302   -0.01302
 37 Cu    0.02688   -0.02857   -0.05251
 38 Cu    0.00413    0.00367    0.04456
 39 Cu    0.01214    0.00168    0.05108
 40 Cu   -0.00509   -0.00996   -0.04975
 41 Cu    0.01362   -0.01713   -0.05513
 42 Cu    0.00607   -0.00685   -0.03146
 43 Cu    0.00026   -0.00141   -0.00086
 44 Cu    0.00481   -0.00373   -0.00739
 45 Cu    0.00525   -0.00931   -0.01171
 46 Cu    0.00486   -0.00305   -0.00869
 47 Cu    0.00858   -0.01520   -0.01740
 48 H     0.01927    0.06661    0.12140
 49 H    -0.21891    0.25859   -0.45217
 50 H     0.10115    0.05418    0.15398
 51 H    -0.01617    0.01756   -0.00013
 52 H    -0.00370    0.00595    0.00747
 53 H    -0.02061   -0.02934    0.03928
 54 H    -0.01075   -0.01180    0.01407
 55 H    -0.05185   -0.00134    0.00097
 56 H    -0.04782   -0.01113    0.00301
 57 H     0.00904   -0.01419    0.00169
 58 H     0.00198   -0.00491    0.01118
 59 H    -0.00169   -0.00516    0.01281
 60 H    -0.01098   -0.01196   -0.00467
 61 H    -0.00110   -0.00345    0.00536
 62 H     0.01245   -0.00818    0.00424
 63 H    -0.01557    0.00939    0.00873
 64 H     0.00064   -0.00368    0.00775
 65 H    -0.00061    0.00364    0.00617
 66 O     0.09326    0.11119    0.30556
 67 O    -0.01102    0.00963   -0.00168
 68 O     0.03062   -0.02158   -0.00535
 69 O    -0.09131   -0.00187    0.04443
 70 O     0.00520   -0.00777    0.00114
 71 O    -0.00401   -0.01797   -0.01036
 72 O    -0.00476    0.00051    0.00439
 73 O    -0.00201   -0.00397    0.00158

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155562    1.468701   14.198885    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446178    3.682276   14.185864    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743364    1.466380   14.198800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682327   14.205531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318281    4.376480   16.364602    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022807    2.177361   16.332579    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731971    4.414066   16.272256    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461900    2.179101   16.289798    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917618   14.193420    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020647    8.134762   14.194506    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302571    5.895001   14.211543    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583389    8.142886   14.185495    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590317    6.634785   16.277156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298765    8.843009   16.302916    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023715    6.625561   16.310538    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304197    1.457188   14.198144    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586195    3.686985   14.182604    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171264    4.412511   16.263992    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588489    2.183703   16.315706    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163194    5.913683   14.187976    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449653    8.136326   14.181165    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730369    8.857256   16.274791    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446061    6.635300   16.297705    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162239    8.854656   16.259521    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348802    1.810441   19.582531    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171732    2.754824   17.737383    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619851    2.487036   19.955768    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026509    4.576008   19.660541    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197337    4.432389   18.590322    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752284    3.996261   19.627344    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398626    4.933972   18.525320    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802001    1.482619   20.285674    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713430    3.063559   20.318313    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360648    6.179878   19.671029    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354535    7.076855   18.566169    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095394    6.816270   20.106571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033512    9.012520   19.667740    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198194    8.952360   18.581138    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801754    8.469955   19.701081    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389247    9.316347   18.521653    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664645    5.878386   20.064096    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594503    7.604222   20.071863    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544946    2.669803   19.524043    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041192    4.514278   19.581674    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361829    0.389280   19.530442    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251375    2.291985   20.658379    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487043    7.022153   19.567719    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046007    8.906392   19.576737    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331885    4.851303   19.528564    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097667    6.751059   20.450282    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:03:43  -6.51   +inf  -269.713580    2             
iter:   2  23:04:49  -6.93  -4.46  -269.713601    2             
iter:   3  23:05:55  -7.64  -4.54  -269.713558    2             

Converged after 3 iterations.

Dipole moment: (44.955766, -5.041867, 0.177989) |e|*Ang

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

Kinetic:       -613.591063
Potential:     +459.604832
External:        +0.000000
XC:            -126.447477
Entropy (-ST):   -0.521857
Local:          +10.981079
--------------------------
Free energy:   -269.974486
Extrapolated:  -269.713558

Fermi level: -2.17915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45031    0.23443
  0   296     -2.41282    0.22797
  0   297     -2.26474    0.17545
  0   298     -1.91921    0.01729

  1   295     -2.51060    0.24123
  1   296     -2.47135    0.23723
  1   297     -2.36387    0.21595
  1   298     -2.27788    0.18214



Forces in eV/Ang:
  0 Cu    0.00273   -0.00899    0.02982
  1 Cu    0.00084   -0.00090    0.05181
  2 Cu    0.00583   -0.00029    0.04426
  3 Cu   -0.00204    0.00144    0.04216
  4 Cu    0.01365   -0.00785   -0.02258
  5 Cu   -0.00666    0.00581    0.00406
  6 Cu   -0.02427   -0.02268   -0.04519
  7 Cu    0.00507   -0.02134   -0.03840
  8 Cu   -0.00056   -0.00158    0.00061
  9 Cu    0.00092   -0.00210   -0.00247
 10 Cu    0.00919   -0.00076   -0.00336
 11 Cu    0.00593   -0.00247    0.00471
 12 Cu    0.02628   -0.04246    0.04675
 13 Cu    0.00795   -0.01171    0.00077
 14 Cu    0.00580   -0.00339   -0.01434
 15 Cu    0.02236   -0.00637   -0.01852
 16 Cu   -0.00577    0.00343    0.05117
 17 Cu    0.00433   -0.00208    0.03911
 18 Cu    0.00287    0.01208    0.02618
 19 Cu   -0.01367   -0.00031    0.04523
 20 Cu   -0.00926   -0.04127   -0.00279
 21 Cu    0.00801   -0.01834   -0.00893
 22 Cu   -0.01382    0.00760   -0.06127
 23 Cu    0.00201   -0.00263   -0.00203
 24 Cu    0.00166   -0.00460   -0.00509
 25 Cu    0.00157   -0.01175    0.01089
 26 Cu    0.00030   -0.00138   -0.00511
 27 Cu    0.00304   -0.00834   -0.01132
 28 Cu    0.00129   -0.02110   -0.02167
 29 Cu    0.00647   -0.01769   -0.00767
 30 Cu   -0.00673    0.00059    0.05156
 31 Cu    0.00157   -0.00023    0.03966
 32 Cu    0.00396   -0.00836   -0.06839
 33 Cu    0.01115   -0.02276   -0.08870
 34 Cu    0.00087   -0.00503   -0.00952
 35 Cu    0.00296    0.00022   -0.01104
 36 Cu    0.01568   -0.00267   -0.01486
 37 Cu    0.02682   -0.02804   -0.05573
 38 Cu    0.00527    0.00465    0.04389
 39 Cu    0.01083    0.00039    0.05083
 40 Cu   -0.00675   -0.00912   -0.04983
 41 Cu    0.01347   -0.01708   -0.05503
 42 Cu    0.00630   -0.00737   -0.03238
 43 Cu    0.00067   -0.00079   -0.00014
 44 Cu    0.00356   -0.00364   -0.00768
 45 Cu    0.00535   -0.01030   -0.01428
 46 Cu    0.00572   -0.00451   -0.01037
 47 Cu    0.00828   -0.01570   -0.02129
 48 H     0.01771    0.06946    0.12116
 49 H    -0.21886    0.25877   -0.45259
 50 H     0.09988    0.05440    0.15447
 51 H    -0.01489    0.01740   -0.00030
 52 H    -0.00373    0.00604    0.00784
 53 H    -0.02098   -0.02958    0.03930
 54 H    -0.01068   -0.01175    0.01403
 55 H    -0.04988    0.00207    0.00248
 56 H    -0.04955   -0.00806    0.00178
 57 H     0.00918   -0.01457    0.00160
 58 H     0.00184   -0.00505    0.01022
 59 H    -0.00219   -0.00544    0.01283
 60 H    -0.01067   -0.01200   -0.00494
 61 H    -0.00068   -0.00345    0.00231
 62 H     0.01318   -0.00729    0.00394
 63 H    -0.01539    0.00938    0.00686
 64 H     0.00029   -0.00449    0.00731
 65 H    -0.00028    0.00261    0.00620
 66 O     0.09661    0.10924    0.30806
 67 O    -0.01141    0.01017   -0.00123
 68 O     0.03050   -0.02274   -0.00250
 69 O    -0.09130   -0.00768    0.04397
 70 O     0.00566   -0.00829    0.00227
 71 O    -0.00604   -0.01785   -0.00747
 72 O    -0.00525    0.00096    0.00413
 73 O    -0.00147   -0.00281    0.00145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155564    1.468698   14.198883    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446179    3.682275   14.185865    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743362    1.466377   14.198800    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027185    3.682326   14.205531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318284    4.376478   16.364603    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022800    2.177360   16.332570    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731972    4.414064   16.272257    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461898    2.179099   16.289800    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917617   14.193425    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020648    8.134761   14.194508    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302572    5.895002   14.211545    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583391    8.142886   14.185497    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590319    6.634783   16.277159    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298764    8.843006   16.302914    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023716    6.625559   16.310539    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457186   14.198145    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586196    3.686984   14.182603    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171262    4.412506   16.264002    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588494    2.183706   16.315699    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163194    5.913682   14.187979    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449653    8.136326   14.181170    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730369    8.857252   16.274795    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446061    6.635298   16.297706    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162241    8.854653   16.259526    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348850    1.810433   19.582533    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171800    2.754863   17.737391    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619888    2.487056   19.955773    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026516    4.576036   19.660545    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197350    4.432409   18.590319    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752310    3.996271   19.627335    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398643    4.933992   18.525321    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802006    1.482616   20.285648    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713489    3.063528   20.318314    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360652    6.179887   19.671027    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354541    7.076857   18.566169    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095398    6.816260   20.106570    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033518    9.012521   19.667739    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198199    8.952369   18.581160    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801747    8.469953   19.701085    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389256    9.316339   18.521670    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664667    5.878388   20.064103    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594503    7.604251   20.071875    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544925    2.669853   19.524037    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041218    4.514207   19.581693    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361859    0.389288   19.530416    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251436    2.292062   20.658367    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487033    7.022150   19.567709    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046039    8.906398   19.576699    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331889    4.851315   19.528578    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097657    6.751037   20.450274    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:09:48  -5.55   +inf  -269.714109    3             
iter:   2  23:10:54  -6.13  -4.07  -269.713776    2             
iter:   3  23:12:00  -6.75  -4.18  -269.713654    2             
iter:   4  23:13:06  -6.16  -4.64  -269.713558    2             
iter:   5  23:14:12  -8.07  -5.31  -269.713552    2             

Converged after 5 iterations.

Dipole moment: (44.956230, -5.041878, 0.177739) |e|*Ang

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

Kinetic:       -613.746420
Potential:     +459.744434
External:        +0.000000
XC:            -126.431715
Entropy (-ST):   -0.521828
Local:          +10.981063
--------------------------
Free energy:   -269.974466
Extrapolated:  -269.713552

Fermi level: -2.17964

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45077    0.23442
  0   296     -2.41330    0.22797
  0   297     -2.26519    0.17543
  0   298     -1.91974    0.01730

  1   295     -2.51112    0.24123
  1   296     -2.47186    0.23723
  1   297     -2.36431    0.21593
  1   298     -2.27841    0.18216



Forces in eV/Ang:
  0 Cu    0.00335   -0.00963    0.02903
  1 Cu    0.00204   -0.00223    0.05101
  2 Cu    0.00589    0.00042    0.04298
  3 Cu   -0.00314    0.00045    0.04162
  4 Cu    0.01336   -0.00776   -0.02232
  5 Cu   -0.00595    0.00536    0.00349
  6 Cu   -0.02339   -0.02194   -0.04564
  7 Cu    0.00429   -0.02206   -0.03948
  8 Cu    0.00035   -0.00115    0.00105
  9 Cu    0.00031   -0.00194   -0.00342
 10 Cu    0.00886   -0.00140   -0.00276
 11 Cu    0.00667   -0.00212    0.00434
 12 Cu    0.02690   -0.04270    0.04791
 13 Cu    0.00805   -0.01269    0.00338
 14 Cu    0.00628   -0.00441   -0.01250
 15 Cu    0.02237   -0.00757   -0.01588
 16 Cu   -0.00499    0.00296    0.05122
 17 Cu    0.00374   -0.00172    0.03855
 18 Cu    0.00297    0.01270    0.02663
 19 Cu   -0.01411    0.00101    0.04497
 20 Cu   -0.01062   -0.04194   -0.00356
 21 Cu    0.00814   -0.01766   -0.00856
 22 Cu   -0.01378    0.00662   -0.06076
 23 Cu    0.00201   -0.00200   -0.00357
 24 Cu    0.00030   -0.00492   -0.00505
 25 Cu    0.00192   -0.01255    0.01042
 26 Cu    0.00071   -0.00242   -0.00432
 27 Cu    0.00296   -0.00808   -0.00923
 28 Cu    0.00126   -0.02037   -0.01809
 29 Cu    0.00725   -0.01681   -0.00617
 30 Cu   -0.00744    0.00095    0.04990
 31 Cu    0.00147   -0.00065    0.03873
 32 Cu    0.00402   -0.00743   -0.06998
 33 Cu    0.01053   -0.02200   -0.08902
 34 Cu    0.00029   -0.00421   -0.00862
 35 Cu    0.00287    0.00126   -0.01136
 36 Cu    0.01455   -0.00299   -0.01329
 37 Cu    0.02670   -0.02858   -0.05280
 38 Cu    0.00438    0.00394    0.04420
 39 Cu    0.01184    0.00150    0.05074
 40 Cu   -0.00547   -0.00982   -0.04989
 41 Cu    0.01357   -0.01715   -0.05529
 42 Cu    0.00612   -0.00694   -0.03180
 43 Cu    0.00033   -0.00127   -0.00086
 44 Cu    0.00454   -0.00378   -0.00763
 45 Cu    0.00531   -0.00940   -0.01221
 46 Cu    0.00501   -0.00335   -0.00895
 47 Cu    0.00836   -0.01525   -0.01816
 48 H     0.01598    0.07231    0.12091
 49 H    -0.21881    0.25859   -0.45222
 50 H     0.09878    0.05408    0.15492
 51 H    -0.01442    0.01714   -0.00017
 52 H    -0.00381    0.00586    0.00833
 53 H    -0.02119   -0.02981    0.03952
 54 H    -0.01075   -0.01182    0.01497
 55 H    -0.04789    0.00492    0.00412
 56 H    -0.05141   -0.00547    0.00070
 57 H     0.00912   -0.01446    0.00173
 58 H     0.00179   -0.00490    0.01019
 59 H    -0.00220   -0.00528    0.01291
 60 H    -0.00926   -0.01204   -0.00494
 61 H    -0.00031   -0.00328    0.00060
 62 H     0.01375   -0.00629    0.00383
 63 H    -0.01542    0.00947    0.00524
 64 H    -0.00022   -0.00518    0.00703
 65 H    -0.00012    0.00237    0.00625
 66 O     0.10104    0.10458    0.30524
 67 O    -0.01341    0.01076   -0.00282
 68 O     0.02869   -0.02399   -0.00023
 69 O    -0.09167   -0.01747    0.04380
 70 O     0.00549   -0.00741    0.00275
 71 O    -0.00726   -0.01790   -0.00341
 72 O    -0.00403    0.00146    0.00317
 73 O    -0.00094   -0.00079    0.00191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155566    1.468694   14.198882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446181    3.682275   14.185867    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743361    1.466373   14.198801    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027184    3.682324   14.205531    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318287    4.376476   16.364605    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022791    2.177358   16.332559    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731973    4.414061   16.272258    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461895    2.179096   16.289803    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917616   14.193431    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134760   14.194512    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302573    5.895003   14.211546    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583393    8.142886   14.185501    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590321    6.634780   16.277164    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298764    8.843001   16.302913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023717    6.625559   16.310540    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304198    1.457184   14.198146    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586198    3.686984   14.182602    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171258    4.412499   16.264015    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588501    2.183709   16.315691    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163195    5.913680   14.187983    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449654    8.136326   14.181175    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730370    8.857248   16.274799    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446061    6.635295   16.297708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162244    8.854651   16.259533    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348901    1.810436   19.582533    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171886    2.754912   17.737402    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619929    2.487079   19.955781    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026530    4.576071   19.660549    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197367    4.432435   18.590317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752341    3.996283   19.627325    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398665    4.934016   18.525324    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802020    1.482627   20.285622    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713554    3.063503   20.318311    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360656    6.179897   19.671025    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354547    7.076860   18.566167    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095401    6.816248   20.106570    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033530    9.012522   19.667736    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198207    8.952380   18.581177    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801741    8.469954   19.701090    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389267    9.316329   18.521683    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664691    5.878388   20.064110    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594504    7.604284   20.071890    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544915    2.669902   19.524028    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041244    4.514120   19.581713    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361892    0.389294   19.530393    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251512    2.292125   20.658351    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487022    7.022148   19.567701    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046074    8.906407   19.576667    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331896    4.851332   19.528594    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097646    6.751016   20.450265    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:15:57  -6.70   +inf  -269.713668    2             
iter:   2  23:17:03  -6.40  -4.22  -269.713566    2             
iter:   3  23:18:09  -7.31  -4.30  -269.713527    2             
iter:   4  23:19:15  -7.82  -5.29  -269.713534    2             

Converged after 4 iterations.

Dipole moment: (44.956621, -5.042365, 0.177614) |e|*Ang

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

Kinetic:       -613.727544
Potential:     +459.727025
External:        +0.000000
XC:            -126.433295
Entropy (-ST):   -0.521828
Local:          +10.981194
--------------------------
Free energy:   -269.974448
Extrapolated:  -269.713534

Fermi level: -2.17945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45058    0.23442
  0   296     -2.41312    0.22797
  0   297     -2.26501    0.17543
  0   298     -1.91955    0.01730

  1   295     -2.51092    0.24123
  1   296     -2.47168    0.23723
  1   297     -2.36420    0.21596
  1   298     -2.27822    0.18216



Forces in eV/Ang:
  0 Cu    0.00322   -0.00942    0.02993
  1 Cu    0.00178   -0.00182    0.05168
  2 Cu    0.00591    0.00032    0.04406
  3 Cu   -0.00291    0.00080    0.04221
  4 Cu    0.01339   -0.00786   -0.02184
  5 Cu   -0.00615    0.00538    0.00421
  6 Cu   -0.02352   -0.02220   -0.04504
  7 Cu    0.00449   -0.02202   -0.03866
  8 Cu    0.00023   -0.00125    0.00131
  9 Cu    0.00043   -0.00202   -0.00261
 10 Cu    0.00878   -0.00126   -0.00254
 11 Cu    0.00640   -0.00218    0.00495
 12 Cu    0.02673   -0.04231    0.04804
 13 Cu    0.00788   -0.01228    0.00291
 14 Cu    0.00616   -0.00396   -0.01240
 15 Cu    0.02226   -0.00712   -0.01639
 16 Cu   -0.00516    0.00298    0.05168
 17 Cu    0.00391   -0.00190    0.03936
 18 Cu    0.00292    0.01250    0.02695
 19 Cu   -0.01410    0.00064    0.04574
 20 Cu   -0.01040   -0.04169   -0.00288
 21 Cu    0.00808   -0.01772   -0.00812
 22 Cu   -0.01381    0.00689   -0.06039
 23 Cu    0.00195   -0.00214   -0.00264
 24 Cu    0.00049   -0.00489   -0.00477
 25 Cu    0.00176   -0.01231    0.01092
 26 Cu    0.00068   -0.00217   -0.00425
 27 Cu    0.00305   -0.00837   -0.00914
 28 Cu    0.00121   -0.02069   -0.01865
 29 Cu    0.00687   -0.01717   -0.00593
 30 Cu   -0.00731    0.00096    0.05107
 31 Cu    0.00151   -0.00048    0.03949
 32 Cu    0.00402   -0.00771   -0.06903
 33 Cu    0.01067   -0.02231   -0.08830
 34 Cu    0.00048   -0.00441   -0.00850
 35 Cu    0.00301    0.00091   -0.01064
 36 Cu    0.01487   -0.00279   -0.01332
 37 Cu    0.02688   -0.02823   -0.05339
 38 Cu    0.00461    0.00405    0.04453
 39 Cu    0.01166    0.00116    0.05135
 40 Cu   -0.00572   -0.00953   -0.04930
 41 Cu    0.01356   -0.01705   -0.05454
 42 Cu    0.00622   -0.00697   -0.03139
 43 Cu    0.00054   -0.00117   -0.00015
 44 Cu    0.00433   -0.00373   -0.00723
 45 Cu    0.00516   -0.00986   -0.01239
 46 Cu    0.00528   -0.00372   -0.00882
 47 Cu    0.00854   -0.01548   -0.01863
 48 H     0.01468    0.07473    0.12067
 49 H    -0.21869    0.25872   -0.45224
 50 H     0.09779    0.05422    0.15527
 51 H    -0.01344    0.01691   -0.00023
 52 H    -0.00380    0.00585    0.00891
 53 H    -0.02154   -0.03008    0.03960
 54 H    -0.01074   -0.01177    0.01523
 55 H    -0.04628    0.00732    0.00520
 56 H    -0.05262   -0.00306   -0.00026
 57 H     0.00920   -0.01470    0.00167
 58 H     0.00170   -0.00496    0.00964
 59 H    -0.00258   -0.00546    0.01293
 60 H    -0.00891   -0.01205   -0.00517
 61 H     0.00006   -0.00324   -0.00169
 62 H     0.01440   -0.00545    0.00356
 63 H    -0.01527    0.00946    0.00385
 64 H    -0.00055   -0.00587    0.00671
 65 H     0.00018    0.00150    0.00625
 66 O     0.10374    0.10326    0.30477
 67 O    -0.01389    0.01139   -0.00345
 68 O     0.02854   -0.02511    0.00116
 69 O    -0.09141   -0.02209    0.04306
 70 O     0.00580   -0.00762    0.00264
 71 O    -0.00867   -0.01776   -0.00198
 72 O    -0.00402    0.00195    0.00215
 73 O    -0.00035    0.00017    0.00193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155569    1.468690   14.198880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446182    3.682274   14.185870    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743359    1.466369   14.198803    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027184    3.682322   14.205532    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318291    4.376473   16.364609    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022781    2.177356   16.332546    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731974    4.414057   16.272261    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461892    2.179092   16.289807    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735482    5.917614   14.193438    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020650    8.134759   14.194516    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302575    5.895005   14.211548    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583396    8.142885   14.185505    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590323    6.634777   16.277170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298763    8.842996   16.302913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023718    6.625557   16.310542    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304199    1.457181   14.198148    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586199    3.686983   14.182601    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171254    4.412492   16.264031    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588509    2.183714   16.315681    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163196    5.913678   14.187988    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449654    8.136326   14.181182    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730371    8.857243   16.274805    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635291   16.297711    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162247    8.854647   16.259542    ( 0.0000,  0.0000,  0.0000)
  48 H      0.348955    1.810456   19.582532    ( 0.0000,  0.0000,  0.0000)
  49 H      7.171990    2.754972   17.737415    ( 0.0000,  0.0000,  0.0000)
  50 H      6.619972    2.487108   19.955793    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026551    4.576111   19.660555    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197388    4.432466   18.590317    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752377    3.996296   19.627313    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398691    4.934046   18.525331    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802048    1.482657   20.285598    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713624    3.063487   20.318300    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360661    6.179909   19.671022    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354555    7.076863   18.566162    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095404    6.816232   20.106570    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033550    9.012523   19.667733    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198219    8.952393   18.581184    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801738    8.469962   19.701094    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389281    9.316317   18.521689    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664719    5.878384   20.064117    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594506    7.604320   20.071908    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544922    2.669946   19.524014    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041270    4.514017   19.581734    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361928    0.389295   19.530377    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251603    2.292166   20.658330    ( 0.0000,  0.0000,  0.0000)
  70 O      7.487010    7.022146   19.567694    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046108    8.906419   19.576643    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331907    4.851354   19.528609    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097635    6.750999   20.450255    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:22:07  -6.75   +inf  -269.713573    2             
iter:   2  23:23:13  -6.41  -4.22  -269.713622    2             
iter:   3  23:24:19  -7.33  -4.30  -269.713513    2             
iter:   4  23:25:25  -8.08  -5.35  -269.713513    2             

Converged after 4 iterations.

Dipole moment: (44.956661, -5.042947, 0.177809) |e|*Ang

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

Kinetic:       -613.732462
Potential:     +459.731360
External:        +0.000000
XC:            -126.432821
Entropy (-ST):   -0.521828
Local:          +10.981324
--------------------------
Free energy:   -269.974426
Extrapolated:  -269.713513

Fermi level: -2.17947

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45060    0.23442
  0   296     -2.41314    0.22797
  0   297     -2.26503    0.17543
  0   298     -1.91957    0.01730

  1   295     -2.51094    0.24123
  1   296     -2.47169    0.23723
  1   297     -2.36417    0.21594
  1   298     -2.27824    0.18216



Forces in eV/Ang:
  0 Cu    0.00336   -0.00965    0.02937
  1 Cu    0.00208   -0.00223    0.05135
  2 Cu    0.00590    0.00041    0.04335
  3 Cu   -0.00318    0.00046    0.04196
  4 Cu    0.01337   -0.00777   -0.02213
  5 Cu   -0.00595    0.00530    0.00368
  6 Cu   -0.02333   -0.02192   -0.04547
  7 Cu    0.00430   -0.02211   -0.03926
  8 Cu    0.00033   -0.00115    0.00112
  9 Cu    0.00027   -0.00196   -0.00337
 10 Cu    0.00887   -0.00139   -0.00277
 11 Cu    0.00674   -0.00211    0.00439
 12 Cu    0.02692   -0.04265    0.04767
 13 Cu    0.00807   -0.01273    0.00308
 14 Cu    0.00631   -0.00436   -0.01276
 15 Cu    0.02239   -0.00758   -0.01619
 16 Cu   -0.00496    0.00296    0.05157
 17 Cu    0.00374   -0.00175    0.03896
 18 Cu    0.00296    0.01272    0.02700
 19 Cu   -0.01414    0.00102    0.04535
 20 Cu   -0.01069   -0.04196   -0.00340
 21 Cu    0.00816   -0.01762   -0.00835
 22 Cu   -0.01379    0.00664   -0.06058
 23 Cu    0.00202   -0.00194   -0.00363
 24 Cu    0.00026   -0.00493   -0.00508
 25 Cu    0.00192   -0.01256    0.01039
 26 Cu    0.00069   -0.00246   -0.00433
 27 Cu    0.00294   -0.00805   -0.00948
 28 Cu    0.00127   -0.02036   -0.01831
 29 Cu    0.00727   -0.01681   -0.00637
 30 Cu   -0.00745    0.00095    0.05024
 31 Cu    0.00148   -0.00064    0.03904
 32 Cu    0.00402   -0.00746   -0.06980
 33 Cu    0.01050   -0.02201   -0.08882
 34 Cu    0.00028   -0.00419   -0.00855
 35 Cu    0.00283    0.00126   -0.01129
 36 Cu    0.01450   -0.00295   -0.01355
 37 Cu    0.02656   -0.02854   -0.05286
 38 Cu    0.00437    0.00394    0.04455
 39 Cu    0.01187    0.00150    0.05109
 40 Cu   -0.00544   -0.00982   -0.04970
 41 Cu    0.01359   -0.01714   -0.05507
 42 Cu    0.00612   -0.00691   -0.03161
 43 Cu    0.00031   -0.00125   -0.00086
 44 Cu    0.00454   -0.00381   -0.00767
 45 Cu    0.00528   -0.00941   -0.01252
 46 Cu    0.00499   -0.00333   -0.00917
 47 Cu    0.00833   -0.01530   -0.01849
 48 H     0.01382    0.07627    0.12053
 49 H    -0.21857    0.25864   -0.45227
 50 H     0.09711    0.05396    0.15555
 51 H    -0.01326    0.01664   -0.00014
 52 H    -0.00384    0.00568    0.00906
 53 H    -0.02162   -0.03018    0.03975
 54 H    -0.01072   -0.01175    0.01573
 55 H    -0.04519    0.00833    0.00594
 56 H    -0.05335   -0.00182   -0.00076
 57 H     0.00916   -0.01464    0.00176
 58 H     0.00166   -0.00486    0.00960
 59 H    -0.00258   -0.00534    0.01295
 60 H    -0.00807   -0.01208   -0.00514
 61 H     0.00031   -0.00316   -0.00266
 62 H     0.01476   -0.00488    0.00353
 63 H    -0.01524    0.00950    0.00291
 64 H    -0.00093   -0.00632    0.00652
 65 H     0.00029    0.00122    0.00623
 66 O     0.10716    0.10045    0.30469
 67 O    -0.01520    0.01206   -0.00383
 68 O     0.02728   -0.02598    0.00323
 69 O    -0.09126   -0.02772    0.04280
 70 O     0.00579   -0.00708    0.00366
 71 O    -0.00962   -0.01785    0.00142
 72 O    -0.00317    0.00227    0.00206
 73 O     0.00014    0.00133    0.00244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155572    1.468685   14.198878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446184    3.682273   14.185873    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743357    1.466364   14.198804    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027184    3.682320   14.205533    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318296    4.376469   16.364612    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022769    2.177353   16.332530    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731976    4.414053   16.272264    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461888    2.179088   16.289813    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735483    5.917612   14.193445    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020651    8.134757   14.194521    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302577    5.895007   14.211550    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583399    8.142884   14.185510    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590326    6.634774   16.277177    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298763    8.842990   16.302913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023720    6.625556   16.310545    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304199    1.457178   14.198150    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586201    3.686982   14.182599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171249    4.412482   16.264051    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588518    2.183718   16.315672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163198    5.913676   14.187993    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449655    8.136326   14.181189    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730371    8.857237   16.274812    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635286   16.297716    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162250    8.854643   16.259553    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349009    1.810497   19.582529    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172115    2.755043   17.737430    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620017    2.487142   19.955811    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026582    4.576158   19.660562    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197412    4.432502   18.590321    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752418    3.996311   19.627299    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398722    4.934081   18.525342    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802093    1.482710   20.285578    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713697    3.063485   20.318282    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360668    6.179923   19.671019    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354563    7.076866   18.566153    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095406    6.816213   20.106571    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033579    9.012524   19.667728    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198236    8.952411   18.581179    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801737    8.469977   19.701098    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389298    9.316303   18.521685    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664749    5.878374   20.064124    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594510    7.604360   20.071930    ( 0.0000,  0.0000,  0.0000)
  66 O      7.544953    2.669980   19.523995    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041292    4.513898   19.581755    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361965    0.389289   19.530373    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251712    2.292173   20.658301    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486995    7.022146   19.567689    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046140    8.906432   19.576635    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331924    4.851384   19.528623    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097627    6.750986   20.450244    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:28:02  -6.97   +inf  -269.713564    2             
iter:   2  23:29:09  -6.65  -4.33  -269.713498    2             
iter:   3  23:30:15  -7.55  -4.42  -269.713484    2             

Converged after 3 iterations.

Dipole moment: (44.956464, -5.043890, 0.177751) |e|*Ang

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

Kinetic:       -613.728498
Potential:     +459.727253
External:        +0.000000
XC:            -126.432910
Entropy (-ST):   -0.521838
Local:          +10.981590
--------------------------
Free energy:   -269.974403
Extrapolated:  -269.713484

Fermi level: -2.17946

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45059    0.23442
  0   296     -2.41314    0.22797
  0   297     -2.26503    0.17544
  0   298     -1.91952    0.01730

  1   295     -2.51094    0.24123
  1   296     -2.47169    0.23723
  1   297     -2.36418    0.21595
  1   298     -2.27821    0.18215



Forces in eV/Ang:
  0 Cu    0.00329   -0.00923    0.02958
  1 Cu    0.00190   -0.00169    0.05126
  2 Cu    0.00587    0.00058    0.04372
  3 Cu   -0.00299    0.00094    0.04186
  4 Cu    0.01336   -0.00791   -0.02207
  5 Cu   -0.00614    0.00556    0.00406
  6 Cu   -0.02340   -0.02221   -0.04537
  7 Cu    0.00448   -0.02187   -0.03888
  8 Cu    0.00029   -0.00108    0.00154
  9 Cu    0.00027   -0.00214   -0.00231
 10 Cu    0.00864   -0.00118   -0.00233
 11 Cu    0.00646   -0.00222    0.00517
 12 Cu    0.02681   -0.04220    0.04821
 13 Cu    0.00773   -0.01223    0.00301
 14 Cu    0.00606   -0.00392   -0.01203
 15 Cu    0.02221   -0.00708   -0.01623
 16 Cu   -0.00513    0.00276    0.05126
 17 Cu    0.00382   -0.00208    0.03906
 18 Cu    0.00297    0.01230    0.02658
 19 Cu   -0.01405    0.00048    0.04537
 20 Cu   -0.01044   -0.04166   -0.00307
 21 Cu    0.00814   -0.01788   -0.00837
 22 Cu   -0.01382    0.00665   -0.06062
 23 Cu    0.00191   -0.00214   -0.00240
 24 Cu    0.00034   -0.00486   -0.00458
 25 Cu    0.00178   -0.01244    0.01120
 26 Cu    0.00074   -0.00212   -0.00402
 27 Cu    0.00312   -0.00849   -0.00894
 28 Cu    0.00122   -0.02069   -0.01853
 29 Cu    0.00679   -0.01727   -0.00569
 30 Cu   -0.00734    0.00117    0.05068
 31 Cu    0.00147   -0.00032    0.03904
 32 Cu    0.00403   -0.00744   -0.06925
 33 Cu    0.01059   -0.02234   -0.08852
 34 Cu    0.00054   -0.00424   -0.00839
 35 Cu    0.00310    0.00084   -0.01038
 36 Cu    0.01484   -0.00283   -0.01307
 37 Cu    0.02696   -0.02811   -0.05307
 38 Cu    0.00452    0.00381    0.04415
 39 Cu    0.01171    0.00102    0.05103
 40 Cu   -0.00570   -0.00950   -0.04941
 41 Cu    0.01360   -0.01701   -0.05470
 42 Cu    0.00617   -0.00717   -0.03157
 43 Cu    0.00055   -0.00131    0.00018
 44 Cu    0.00437   -0.00364   -0.00696
 45 Cu    0.00496   -0.00987   -0.01250
 46 Cu    0.00527   -0.00374   -0.00855
 47 Cu    0.00867   -0.01545   -0.01862
 48 H     0.01371    0.07687    0.12044
 49 H    -0.21832    0.25878   -0.45226
 50 H     0.09704    0.05392    0.15553
 51 H    -0.01274    0.01636   -0.00018
 52 H    -0.00389    0.00563    0.00951
 53 H    -0.02182   -0.03044    0.03979
 54 H    -0.01062   -0.01163    0.01563
 55 H    -0.04481    0.00797    0.00592
 56 H    -0.05315   -0.00155   -0.00090
 57 H     0.00928   -0.01487    0.00175
 58 H     0.00161   -0.00492    0.00933
 59 H    -0.00291   -0.00541    0.01299
 60 H    -0.00852   -0.01204   -0.00507
 61 H     0.00044   -0.00316   -0.00347
 62 H     0.01503   -0.00459    0.00355
 63 H    -0.01514    0.00944    0.00280
 64 H    -0.00113   -0.00660    0.00638
 65 H     0.00053    0.00042    0.00629
 66 O     0.10953    0.10005    0.30413
 67 O    -0.01535    0.01272   -0.00436
 68 O     0.02738   -0.02717    0.00424
 69 O    -0.09057   -0.03031    0.04179
 70 O     0.00620   -0.00748    0.00329
 71 O    -0.01113   -0.01772    0.00224
 72 O    -0.00321    0.00279    0.00078
 73 O     0.00078    0.00222    0.00244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155576    1.468679   14.198877    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446186    3.682271   14.185879    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743354    1.466358   14.198807    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027183    3.682318   14.205535    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318302    4.376465   16.364618    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022754    2.177350   16.332512    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731977    4.414048   16.272269    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461883    2.179083   16.289820    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735483    5.917609   14.193456    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020652    8.134755   14.194527    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302580    5.895009   14.211554    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583403    8.142883   14.185517    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590330    6.634769   16.277187    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298762    8.842982   16.302913    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023722    6.625554   16.310549    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304200    1.457174   14.198153    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586204    3.686981   14.182599    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171243    4.412471   16.264076    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588529    2.183725   16.315661    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163199    5.913672   14.188001    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449657    8.136326   14.181199    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730372    8.857230   16.274819    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635281   16.297722    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162254    8.854638   16.259565    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349063    1.810563   19.582524    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172263    2.755129   17.737448    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620062    2.487182   19.955835    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026625    4.576211   19.660570    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197441    4.432544   18.590328    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752464    3.996326   19.627284    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398759    4.934124   18.525359    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802157    1.482788   20.285563    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713774    3.063498   20.318253    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360676    6.179938   19.671015    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354573    7.076871   18.566140    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095406    6.816190   20.106572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033619    9.012526   19.667721    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198260    8.952432   18.581157    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801742    8.470001   19.701102    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389320    9.316287   18.521671    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664782    5.878357   20.064129    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594517    7.604402   20.071957    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545018    2.670001   19.523969    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041311    4.513761   19.581775    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362003    0.389273   19.530384    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251842    2.292133   20.658262    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486980    7.022147   19.567688    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046167    8.906449   19.576647    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331947    4.851424   19.528634    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097621    6.750981   20.450234    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:32:59  -6.88   +inf  -269.713522    2             
iter:   2  23:34:05  -7.32  -4.61  -269.713500    2             
iter:   3  23:35:11  -7.96  -4.86  -269.713474    2             

Converged after 3 iterations.

Dipole moment: (44.955346, -5.045706, 0.178021) |e|*Ang

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

Kinetic:       -613.761646
Potential:     +459.756855
External:        +0.000000
XC:            -126.429625
Entropy (-ST):   -0.521810
Local:          +10.981848
--------------------------
Free energy:   -269.974379
Extrapolated:  -269.713474

Fermi level: -2.17948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45062    0.23442
  0   296     -2.41313    0.22796
  0   297     -2.26501    0.17542
  0   298     -1.91961    0.01731

  1   295     -2.51094    0.24123
  1   296     -2.47168    0.23723
  1   297     -2.36413    0.21593
  1   298     -2.27827    0.18217



Forces in eV/Ang:
  0 Cu    0.00334   -0.01016    0.02917
  1 Cu    0.00211   -0.00270    0.05128
  2 Cu    0.00599    0.00003    0.04308
  3 Cu   -0.00326    0.00003    0.04183
  4 Cu    0.01337   -0.00765   -0.02211
  5 Cu   -0.00585    0.00481    0.00330
  6 Cu   -0.02331   -0.02175   -0.04550
  7 Cu    0.00420   -0.02257   -0.03953
  8 Cu    0.00021   -0.00128    0.00057
  9 Cu    0.00026   -0.00178   -0.00432
 10 Cu    0.00913   -0.00152   -0.00336
 11 Cu    0.00695   -0.00197    0.00363
 12 Cu    0.02695   -0.04289    0.04733
 13 Cu    0.00838   -0.01326    0.00311
 14 Cu    0.00658   -0.00450   -0.01345
 15 Cu    0.02261   -0.00811   -0.01620
 16 Cu   -0.00486    0.00331    0.05166
 17 Cu    0.00378   -0.00140    0.03882
 18 Cu    0.00286    0.01321    0.02708
 19 Cu   -0.01427    0.00150    0.04533
 20 Cu   -0.01083   -0.04211   -0.00372
 21 Cu    0.00810   -0.01717   -0.00838
 22 Cu   -0.01376    0.00698   -0.06059
 23 Cu    0.00217   -0.00167   -0.00491
 24 Cu    0.00026   -0.00505   -0.00584
 25 Cu    0.00192   -0.01252    0.00956
 26 Cu    0.00056   -0.00267   -0.00488
 27 Cu    0.00271   -0.00757   -0.00973
 28 Cu    0.00125   -0.02015   -0.01800
 29 Cu    0.00759   -0.01639   -0.00669
 30 Cu   -0.00752    0.00058    0.04995
 31 Cu    0.00153   -0.00099    0.03887
 32 Cu    0.00401   -0.00781   -0.07023
 33 Cu    0.01051   -0.02183   -0.08902
 34 Cu    0.00012   -0.00425   -0.00896
 35 Cu    0.00257    0.00153   -0.01216
 36 Cu    0.01422   -0.00292   -0.01394
 37 Cu    0.02591   -0.02888   -0.05225
 38 Cu    0.00437    0.00428    0.04461
 39 Cu    0.01197    0.00192    0.05103
 40 Cu   -0.00528   -0.01000   -0.05004
 41 Cu    0.01355   -0.01726   -0.05549
 42 Cu    0.00616   -0.00645   -0.03178
 43 Cu    0.00016   -0.00107   -0.00185
 44 Cu    0.00463   -0.00408   -0.00864
 45 Cu    0.00560   -0.00917   -0.01234
 46 Cu    0.00487   -0.00292   -0.00948
 47 Cu    0.00799   -0.01528   -0.01839
 48 H     0.01449    0.07559    0.12049
 49 H    -0.21822    0.25861   -0.45223
 50 H     0.09758    0.05344    0.15524
 51 H    -0.01383    0.01606    0.00002
 52 H    -0.00387    0.00532    0.00901
 53 H    -0.02153   -0.03014    0.03993
 54 H    -0.01058   -0.01152    0.01601
 55 H    -0.04555    0.00509    0.00505
 56 H    -0.05185   -0.00339   -0.00010
 57 H     0.00910   -0.01449    0.00187
 58 H     0.00163   -0.00476    0.01008
 59 H    -0.00242   -0.00502    0.01286
 60 H    -0.00802   -0.01210   -0.00480
 61 H     0.00030   -0.00321   -0.00156
 62 H     0.01470   -0.00504    0.00382
 63 H    -0.01521    0.00938    0.00356
 64 H    -0.00134   -0.00642    0.00644
 65 H     0.00035    0.00079    0.00605
 66 O     0.11084    0.09885    0.30454
 67 O    -0.01598    0.01343   -0.00417
 68 O     0.02609   -0.02736    0.00467
 69 O    -0.09004   -0.03043    0.04175
 70 O     0.00580   -0.00667    0.00433
 71 O    -0.01074   -0.01824    0.00411
 72 O    -0.00216    0.00283    0.00167
 73 O     0.00104    0.00244    0.00299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155581    1.468672   14.198874    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446188    3.682270   14.185881    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743351    1.466350   14.198809    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027184    3.682316   14.205534    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318310    4.376459   16.364622    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022738    2.177344   16.332491    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731980    4.414041   16.272273    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461878    2.179074   16.289828    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735484    5.917608   14.193464    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020653    8.134752   14.194532    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302583    5.895011   14.211556    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583407    8.142881   14.185523    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590333    6.634765   16.277197    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298762    8.842974   16.302915    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023726    6.625553   16.310552    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304200    1.457170   14.198156    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586206    3.686982   14.182595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171234    4.412457   16.264104    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588540    2.183731   16.315652    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163200    5.913669   14.188007    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449659    8.136325   14.181208    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730373    8.857223   16.274827    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635276   16.297728    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162258    8.854632   16.259581    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349120    1.810657   19.582514    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172441    2.755231   17.737470    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620111    2.487227   19.955865    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026679    4.576271   19.660580    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197475    4.432592   18.590339    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752518    3.996342   19.627266    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398804    4.934176   18.525383    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802242    1.482889   20.285551    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713859    3.063524   20.318213    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360685    6.179957   19.671012    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354584    7.076877   18.566122    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095406    6.816163   20.106573    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033672    9.012527   19.667714    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198290    8.952458   18.581121    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801751    8.470035   19.701106    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389346    9.316267   18.521645    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664818    5.878332   20.064133    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594527    7.604447   20.071988    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545128    2.670004   19.523936    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041323    4.513605   19.581794    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362039    0.389243   19.530414    ( 0.0000,  0.0000,  0.0000)
  69 O      5.251999    2.292038   20.658211    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486963    7.022151   19.567692    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046188    8.906469   19.576689    ( 0.0000,  0.0000,  0.0000)
  72 O      1.331982    4.851475   19.528642    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097619    6.750986   20.450225    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:39:09  -5.84   +inf  -269.714058    2             
iter:   2  23:40:15  -5.69  -3.83  -269.713710    2             
iter:   3  23:41:21  -6.54  -3.96  -269.713413    2             
iter:   4  23:42:27  -7.50  -4.82  -269.713424    2             

Converged after 4 iterations.

Dipole moment: (44.954070, -5.047406, 0.177592) |e|*Ang

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

Kinetic:       -613.659657
Potential:     +459.664944
External:        +0.000000
XC:            -126.439894
Entropy (-ST):   -0.521852
Local:          +10.982109
--------------------------
Free energy:   -269.974349
Extrapolated:  -269.713424

Fermi level: -2.17906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45021    0.23443
  0   296     -2.41277    0.22798
  0   297     -2.26467    0.17546
  0   298     -1.91911    0.01729

  1   295     -2.51050    0.24123
  1   296     -2.47130    0.23724
  1   297     -2.36392    0.21599
  1   298     -2.27780    0.18214



Forces in eV/Ang:
  0 Cu    0.00334   -0.00874    0.03093
  1 Cu    0.00195   -0.00120    0.05248
  2 Cu    0.00579    0.00100    0.04509
  3 Cu   -0.00294    0.00137    0.04317
  4 Cu    0.01335   -0.00803   -0.02159
  5 Cu   -0.00619    0.00590    0.00488
  6 Cu   -0.02334   -0.02232   -0.04489
  7 Cu    0.00452   -0.02154   -0.03813
  8 Cu    0.00045   -0.00093    0.00159
  9 Cu    0.00008   -0.00224   -0.00178
 10 Cu    0.00827   -0.00108   -0.00234
 11 Cu    0.00635   -0.00216    0.00544
 12 Cu    0.02679   -0.04187    0.04752
 13 Cu    0.00743   -0.01172    0.00191
 14 Cu    0.00567   -0.00353   -0.01244
 15 Cu    0.02205   -0.00658   -0.01735
 16 Cu   -0.00518    0.00236    0.05234
 17 Cu    0.00372   -0.00247    0.04029
 18 Cu    0.00312    0.01184    0.02761
 19 Cu   -0.01389    0.00001    0.04654
 20 Cu   -0.01036   -0.04158   -0.00229
 21 Cu    0.00823   -0.01821   -0.00777
 22 Cu   -0.01384    0.00634   -0.06000
 23 Cu    0.00174   -0.00220   -0.00172
 24 Cu    0.00018   -0.00491   -0.00447
 25 Cu    0.00177   -0.01252    0.01159
 26 Cu    0.00088   -0.00207   -0.00396
 27 Cu    0.00338   -0.00902   -0.00993
 28 Cu    0.00123   -0.02093   -0.01986
 29 Cu    0.00638   -0.01785   -0.00641
 30 Cu   -0.00730    0.00158    0.05203
 31 Cu    0.00138    0.00009    0.04029
 32 Cu    0.00404   -0.00711   -0.06848
 33 Cu    0.01056   -0.02248   -0.08780
 34 Cu    0.00074   -0.00416   -0.00854
 35 Cu    0.00340    0.00077   -0.01003
 36 Cu    0.01519   -0.00265   -0.01385
 37 Cu    0.02725   -0.02763   -0.05408
 38 Cu    0.00442    0.00341    0.04525
 39 Cu    0.01164    0.00061    0.05222
 40 Cu   -0.00581   -0.00940   -0.04851
 41 Cu    0.01364   -0.01692   -0.05370
 42 Cu    0.00611   -0.00755   -0.03084
 43 Cu    0.00071   -0.00150    0.00081
 44 Cu    0.00435   -0.00358   -0.00661
 45 Cu    0.00449   -0.01019   -0.01403
 46 Cu    0.00540   -0.00422   -0.00925
 47 Cu    0.00904   -0.01559   -0.02001
 48 H     0.01644    0.07270    0.12064
 49 H    -0.21788    0.25884   -0.45250
 50 H     0.09925    0.05339    0.15435
 51 H    -0.01381    0.01565   -0.00016
 52 H    -0.00405    0.00523    0.00936
 53 H    -0.02159   -0.03037    0.03979
 54 H    -0.01037   -0.01133    0.01469
 55 H    -0.04739    0.00046    0.00323
 56 H    -0.04933   -0.00643    0.00130
 57 H     0.00939   -0.01499    0.00183
 58 H     0.00160   -0.00494    0.00989
 59 H    -0.00287   -0.00505    0.01292
 60 H    -0.01069   -0.01195   -0.00437
 61 H     0.00001   -0.00342   -0.00035
 62 H     0.01432   -0.00588    0.00417
 63 H    -0.01517    0.00929    0.00566
 64 H    -0.00131   -0.00598    0.00660
 65 H     0.00057   -0.00036    0.00612
 66 O     0.10973    0.10204    0.30496
 67 O    -0.01453    0.01425   -0.00419
 68 O     0.02763   -0.02769    0.00397
 69 O    -0.08962   -0.02477    0.04162
 70 O     0.00661   -0.00808    0.00292
 71 O    -0.01183   -0.01791    0.00138
 72 O    -0.00330    0.00318    0.00007
 73 O     0.00132    0.00328    0.00261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155588    1.468665   14.198872    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446189    3.682267   14.185889    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743346    1.466341   14.198813    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027184    3.682313   14.205538    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318320    4.376455   16.364627    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022716    2.177340   16.332461    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731982    4.414035   16.272278    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461870    2.179068   16.289835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735485    5.917605   14.193479    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020653    8.134749   14.194541    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302586    5.895014   14.211561    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583413    8.142880   14.185533    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590339    6.634758   16.277208    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298762    8.842964   16.302912    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023728    6.625548   16.310556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304202    1.457166   14.198161    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586211    3.686980   14.182595    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171226    4.412442   16.264136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588555    2.183742   16.315638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163203    5.913663   14.188020    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449661    8.136324   14.181223    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730372    8.857212   16.274831    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446062    6.635267   16.297735    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162265    8.854625   16.259594    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349187    1.810776   19.582500    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172660    2.755356   17.737497    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620169    2.487279   19.955900    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026748    4.576338   19.660593    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197515    4.432647   18.590357    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752582    3.996361   19.627245    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398861    4.934241   18.525411    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802350    1.483006   20.285537    ( 0.0000,  0.0000,  0.0000)
  56 H      4.713963    3.063559   20.318165    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360697    6.179977   19.671008    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354596    7.076885   18.566099    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095403    6.816131   20.106574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033733    9.012528   19.667706    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198329    8.952489   18.581069    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801765    8.470080   19.701112    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389380    9.316243   18.521611    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664858    5.878297   20.064136    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594542    7.604492   20.072026    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545294    2.669993   19.523895    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041332    4.513426   19.581812    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362078    0.389195   19.530469    ( 0.0000,  0.0000,  0.0000)
  69 O      5.252194    2.291886   20.658142    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486945    7.022155   19.567699    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046198    8.906493   19.576760    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332028    4.851543   19.528642    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097625    6.751007   20.450217    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:46:19  -5.92   +inf  -269.713853    2             
iter:   2  23:47:25  -5.85  -3.90  -269.713804    2             
iter:   3  23:48:31  -6.68  -4.05  -269.713444    2             
iter:   4  23:49:37  -7.29  -4.61  -269.713408    2             
iter:   5  23:50:43  -7.40  -4.74  -269.713391    2             

Converged after 5 iterations.

Dipole moment: (44.950969, -5.050338, 0.177647) |e|*Ang

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

Kinetic:       -613.676925
Potential:     +459.680533
External:        +0.000000
XC:            -126.438217
Entropy (-ST):   -0.521831
Local:          +10.982134
--------------------------
Free energy:   -269.974306
Extrapolated:  -269.713391

Fermi level: -2.17933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45046    0.23442
  0   296     -2.41301    0.22797
  0   297     -2.26490    0.17544
  0   298     -1.91941    0.01730

  1   295     -2.51079    0.24123
  1   296     -2.47155    0.23723
  1   297     -2.36412    0.21597
  1   298     -2.27810    0.18216



Forces in eV/Ang:
  0 Cu    0.00354   -0.00948    0.03003
  1 Cu    0.00232   -0.00227    0.05197
  2 Cu    0.00591    0.00070    0.04396
  3 Cu   -0.00325    0.00039    0.04270
  4 Cu    0.01348   -0.00773   -0.02190
  5 Cu   -0.00579    0.00544    0.00381
  6 Cu   -0.02313   -0.02165   -0.04532
  7 Cu    0.00427   -0.02194   -0.03918
  8 Cu    0.00030   -0.00086    0.00177
  9 Cu   -0.00011   -0.00211   -0.00317
 10 Cu    0.00875   -0.00133   -0.00237
 11 Cu    0.00707   -0.00215    0.00437
 12 Cu    0.02708   -0.04293    0.04761
 13 Cu    0.00816   -0.01342    0.00356
 14 Cu    0.00622   -0.00456   -0.01272
 15 Cu    0.02221   -0.00817   -0.01563
 16 Cu   -0.00482    0.00270    0.05253
 17 Cu    0.00351   -0.00191    0.03981
 18 Cu    0.00318    0.01255    0.02796
 19 Cu   -0.01399    0.00108    0.04621
 20 Cu   -0.01086   -0.04224   -0.00317
 21 Cu    0.00848   -0.01779   -0.00801
 22 Cu   -0.01396    0.00624   -0.06027
 23 Cu    0.00206   -0.00194   -0.00381
 24 Cu    0.00013   -0.00487   -0.00479
 25 Cu    0.00201   -0.01283    0.01034
 26 Cu    0.00063   -0.00248   -0.00389
 27 Cu    0.00299   -0.00771   -0.00907
 28 Cu    0.00126   -0.01976   -0.01735
 29 Cu    0.00724   -0.01635   -0.00584
 30 Cu   -0.00762    0.00119    0.05083
 31 Cu    0.00131   -0.00047    0.03974
 32 Cu    0.00390   -0.00705   -0.06960
 33 Cu    0.01021   -0.02178   -0.08847
 34 Cu    0.00041   -0.00388   -0.00801
 35 Cu    0.00285    0.00121   -0.01109
 36 Cu    0.01436   -0.00325   -0.01373
 37 Cu    0.02630   -0.02908   -0.05223
 38 Cu    0.00400    0.00367    0.04556
 39 Cu    0.01195    0.00158    0.05201
 40 Cu   -0.00541   -0.01008   -0.04929
 41 Cu    0.01374   -0.01720   -0.05471
 42 Cu    0.00599   -0.00712   -0.03112
 43 Cu    0.00016   -0.00160   -0.00071
 44 Cu    0.00463   -0.00372   -0.00729
 45 Cu    0.00523   -0.00902   -0.01127
 46 Cu    0.00491   -0.00282   -0.00874
 47 Cu    0.00830   -0.01480   -0.01762
 48 H     0.01944    0.06722    0.12095
 49 H    -0.21783    0.25857   -0.45249
 50 H     0.10165    0.05300    0.15300
 51 H    -0.01642    0.01521    0.00011
 52 H    -0.00398    0.00466    0.00819
 53 H    -0.02091   -0.02951    0.03985
 54 H    -0.01041   -0.01121    0.01444
 55 H    -0.05060   -0.00695    0.00029
 56 H    -0.04543   -0.01184    0.00396
 57 H     0.00906   -0.01441    0.00195
 58 H     0.00170   -0.00477    0.01162
 59 H    -0.00177   -0.00436    0.01255
 60 H    -0.01137   -0.01202   -0.00400
 61 H    -0.00070   -0.00371    0.00532
 62 H     0.01294   -0.00801    0.00471
 63 H    -0.01529    0.00920    0.00882
 64 H    -0.00114   -0.00467    0.00718
 65 H    -0.00003    0.00068    0.00544
 66 O     0.10312    0.10634    0.30525
 67 O    -0.01289    0.01507   -0.00383
 68 O     0.02779   -0.02514   -0.00117
 69 O    -0.08978   -0.01044    0.04265
 70 O     0.00578   -0.00735    0.00218
 71 O    -0.00810   -0.01864   -0.00362
 72 O    -0.00290    0.00215    0.00194
 73 O     0.00055    0.00106    0.00270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155596    1.468657   14.198873    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446188    3.682263   14.185899    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743339    1.466330   14.198819    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027187    3.682309   14.205540    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318333    4.376446   16.364632    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022691    2.177330   16.332427    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731984    4.414025   16.272285    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461860    2.179055   16.289847    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735486    5.917602   14.193494    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020652    8.134745   14.194552    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302591    5.895015   14.211567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583420    8.142877   14.185546    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590346    6.634751   16.277224    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298762    8.842954   16.302915    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023733    6.625547   16.310562    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304204    1.457163   14.198169    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586216    3.686980   14.182594    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171213    4.412420   16.264176    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588572    2.183752   16.315626    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163205    5.913655   14.188033    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449665    8.136323   14.181241    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730371    8.857202   16.274842    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446061    6.635260   16.297745    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162272    8.854619   16.259615    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349284    1.810904   19.582480    ( 0.0000,  0.0000,  0.0000)
  49 H      7.172930    2.755510   17.737529    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620252    2.487338   19.955936    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026825    4.576413   19.660609    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197565    4.432708   18.590379    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752663    3.996385   19.627220    ( 0.0000,  0.0000,  0.0000)
  54 H      1.398932    4.934324   18.525445    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802471    1.483108   20.285507    ( 0.0000,  0.0000,  0.0000)
  56 H      4.714109    3.063579   20.318117    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360710    6.180003   19.671004    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354611    7.076896   18.566076    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095401    6.816095   20.106574    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033802    9.012529   19.667701    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198377    8.952527   18.581025    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801778    8.470128   19.701123    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389423    9.316211   18.521583    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664903    5.878257   20.064140    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594559    7.604543   20.072069    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545501    2.669987   19.523845    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041345    4.513218   19.581829    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362122    0.389134   19.530529    ( 0.0000,  0.0000,  0.0000)
  69 O      5.252437    2.291728   20.658054    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486923    7.022162   19.567705    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046212    8.906519   19.576846    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332089    4.851628   19.528639    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097636    6.751040   20.450209    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:52:28  -6.34   +inf  -269.713494    2             
iter:   2  23:53:34  -6.12  -4.09  -269.713535    2             
iter:   3  23:54:40  -7.06  -4.13  -269.713342    2             
iter:   4  23:55:46  -7.38  -4.97  -269.713336    2             
iter:   5  23:56:52  -8.44  -5.26  -269.713335    2             

Converged after 5 iterations.

Dipole moment: (44.947599, -5.054282, 0.177729) |e|*Ang

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

Kinetic:       -613.720216
Potential:     +459.719112
External:        +0.000000
XC:            -126.433578
Entropy (-ST):   -0.521826
Local:          +10.982261
--------------------------
Free energy:   -269.974248
Extrapolated:  -269.713335

Fermi level: -2.17936

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45049    0.23442
  0   296     -2.41304    0.22797
  0   297     -2.26492    0.17544
  0   298     -1.91945    0.01730

  1   295     -2.51082    0.24123
  1   296     -2.47158    0.23723
  1   297     -2.36413    0.21597
  1   298     -2.27813    0.18216



Forces in eV/Ang:
  0 Cu    0.00346   -0.00931    0.02985
  1 Cu    0.00214   -0.00187    0.05166
  2 Cu    0.00586    0.00067    0.04388
  3 Cu   -0.00307    0.00075    0.04231
  4 Cu    0.01345   -0.00782   -0.02184
  5 Cu   -0.00596    0.00542    0.00417
  6 Cu   -0.02325   -0.02192   -0.04527
  7 Cu    0.00442   -0.02197   -0.03878
  8 Cu    0.00024   -0.00106    0.00156
  9 Cu   -0.00003   -0.00206   -0.00275
 10 Cu    0.00861   -0.00135   -0.00250
 11 Cu    0.00681   -0.00206    0.00466
 12 Cu    0.02678   -0.04239    0.04794
 13 Cu    0.00795   -0.01294    0.00330
 14 Cu    0.00609   -0.00394   -0.01227
 15 Cu    0.02225   -0.00772   -0.01600
 16 Cu   -0.00499    0.00272    0.05192
 17 Cu    0.00357   -0.00211    0.03945
 18 Cu    0.00318    0.01238    0.02722
 19 Cu   -0.01392    0.00067    0.04580
 20 Cu   -0.01063   -0.04197   -0.00285
 21 Cu    0.00839   -0.01777   -0.00799
 22 Cu   -0.01393    0.00651   -0.06025
 23 Cu    0.00196   -0.00187   -0.00321
 24 Cu    0.00021   -0.00497   -0.00482
 25 Cu    0.00188   -0.01254    0.01069
 26 Cu    0.00068   -0.00237   -0.00409
 27 Cu    0.00305   -0.00803   -0.00908
 28 Cu    0.00120   -0.02023   -0.01794
 29 Cu    0.00686   -0.01685   -0.00567
 30 Cu   -0.00750    0.00120    0.05081
 31 Cu    0.00131   -0.00030    0.03944
 32 Cu    0.00391   -0.00730   -0.06916
 33 Cu    0.01037   -0.02206   -0.08829
 34 Cu    0.00058   -0.00417   -0.00831
 35 Cu    0.00302    0.00108   -0.01085
 36 Cu    0.01475   -0.00282   -0.01362
 37 Cu    0.02635   -0.02872   -0.05237
 38 Cu    0.00417    0.00373    0.04486
 39 Cu    0.01182    0.00123    0.05149
 40 Cu   -0.00560   -0.00982   -0.04896
 41 Cu    0.01371   -0.01712   -0.05432
 42 Cu    0.00604   -0.00710   -0.03106
 43 Cu    0.00038   -0.00139   -0.00027
 44 Cu    0.00450   -0.00380   -0.00720
 45 Cu    0.00510   -0.00962   -0.01162
 46 Cu    0.00522   -0.00328   -0.00864
 47 Cu    0.00851   -0.01521   -0.01810
 48 H     0.02274    0.06183    0.12135
 49 H    -0.21757    0.25867   -0.45253
 50 H     0.10468    0.05298    0.15143
 51 H    -0.01778    0.01473    0.00011
 52 H    -0.00402    0.00431    0.00761
 53 H    -0.02039   -0.02908    0.03978
 54 H    -0.01020   -0.01094    0.01300
 55 H    -0.05321   -0.01332   -0.00237
 56 H    -0.04161   -0.01645    0.00628
 57 H     0.00910   -0.01441    0.00198
 58 H     0.00171   -0.00480    0.01231
 59 H    -0.00136   -0.00397    0.01238
 60 H    -0.01404   -0.01192   -0.00342
 61 H    -0.00123   -0.00401    0.00959
 62 H     0.01168   -0.01014    0.00531
 63 H    -0.01532    0.00906    0.01224
 64 H    -0.00073   -0.00315    0.00793
 65 H    -0.00025    0.00063    0.00513
 66 O     0.09666    0.11291    0.30653
 67 O    -0.01048    0.01629   -0.00291
 68 O     0.02984   -0.02296   -0.00521
 69 O    -0.08933    0.00347    0.04288
 70 O     0.00601   -0.00793    0.00075
 71 O    -0.00552   -0.01837   -0.00982
 72 O    -0.00368    0.00145    0.00278
 73 O    -0.00014   -0.00093    0.00255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155606    1.468648   14.198875    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446186    3.682258   14.185911    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743330    1.466317   14.198828    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027191    3.682304   14.205544    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318350    4.376436   16.364639    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022662    2.177316   16.332388    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731986    4.414014   16.272294    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461847    2.179039   16.289863    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735487    5.917599   14.193512    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020650    8.134740   14.194567    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302598    5.895016   14.211574    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583429    8.142873   14.185564    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590354    6.634744   16.277243    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298763    8.842944   16.302921    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023737    6.625545   16.310571    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304208    1.457159   14.198181    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586222    3.686978   14.182594    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171199    4.412393   16.264224    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588592    2.183764   16.315617    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163207    5.913644   14.188051    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449669    8.136322   14.181265    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730370    8.857189   16.274858    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446060    6.635252   16.297760    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162281    8.854612   16.259643    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349427    1.811010   19.582456    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173257    2.755695   17.737568    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620377    2.487404   19.955964    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026903    4.576493   19.660630    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197623    4.432774   18.590401    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752762    3.996419   19.627190    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399020    4.934428   18.525477    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802593    1.483162   20.285446    ( 0.0000,  0.0000,  0.0000)
  56 H      4.714317    3.063559   20.318082    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360726    6.180036   19.671001    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354630    7.076909   18.566058    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095404    6.816057   20.106572    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033865    9.012530   19.667701    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198430    8.952569   18.581012    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801783    8.470169   19.701142    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389475    9.316170   18.521579    ( 0.0000,  0.0000,  0.0000)
  64 H      4.664957    5.878218   20.064149    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594579    7.604598   20.072116    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545718    2.670019   19.523793    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041375    4.512987   19.581850    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362183    0.389072   19.530575    ( 0.0000,  0.0000,  0.0000)
  69 O      5.252732    2.291632   20.657948    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486898    7.022170   19.567704    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046244    8.906550   19.576914    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332164    4.851727   19.528638    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097649    6.751073   20.450202    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  23:59:39  -6.33   +inf  -269.713433    2             
iter:   2  00:00:45  -6.09  -4.07  -269.713474    2             
iter:   3  00:01:51  -7.00  -4.13  -269.713268    2             
iter:   4  00:02:57  -7.63  -5.20  -269.713264    2             

Converged after 4 iterations.

Dipole moment: (44.944138, -5.058553, 0.178111) |e|*Ang

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

Kinetic:       -613.746848
Potential:     +459.742865
External:        +0.000000
XC:            -126.430988
Entropy (-ST):   -0.521827
Local:          +10.982621
--------------------------
Free energy:   -269.974177
Extrapolated:  -269.713264

Fermi level: -2.17926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45040    0.23442
  0   296     -2.41294    0.22797
  0   297     -2.26483    0.17544
  0   298     -1.91934    0.01730

  1   295     -2.51073    0.24123
  1   296     -2.47147    0.23723
  1   297     -2.36398    0.21595
  1   298     -2.27803    0.18216



Forces in eV/Ang:
  0 Cu    0.00340   -0.00949    0.02942
  1 Cu    0.00214   -0.00203    0.05126
  2 Cu    0.00586    0.00057    0.04345
  3 Cu   -0.00318    0.00065    0.04190
  4 Cu    0.01338   -0.00776   -0.02214
  5 Cu   -0.00598    0.00537    0.00363
  6 Cu   -0.02329   -0.02193   -0.04560
  7 Cu    0.00440   -0.02193   -0.03918
  8 Cu    0.00015   -0.00099    0.00120
  9 Cu    0.00018   -0.00209   -0.00318
 10 Cu    0.00886   -0.00105   -0.00295
 11 Cu    0.00679   -0.00213    0.00436
 12 Cu    0.02687   -0.04249    0.04774
 13 Cu    0.00790   -0.01276    0.00290
 14 Cu    0.00617   -0.00422   -0.01260
 15 Cu    0.02235   -0.00745   -0.01604
 16 Cu   -0.00498    0.00279    0.05150
 17 Cu    0.00368   -0.00194    0.03896
 18 Cu    0.00298    0.01257    0.02687
 19 Cu   -0.01408    0.00083    0.04542
 20 Cu   -0.01062   -0.04189   -0.00334
 21 Cu    0.00820   -0.01778   -0.00837
 22 Cu   -0.01382    0.00651   -0.06062
 23 Cu    0.00205   -0.00203   -0.00390
 24 Cu    0.00032   -0.00485   -0.00537
 25 Cu    0.00184   -0.01268    0.01040
 26 Cu    0.00059   -0.00234   -0.00445
 27 Cu    0.00294   -0.00806   -0.00926
 28 Cu    0.00136   -0.02015   -0.01825
 29 Cu    0.00713   -0.01706   -0.00604
 30 Cu   -0.00744    0.00112    0.05031
 31 Cu    0.00143   -0.00047    0.03898
 32 Cu    0.00397   -0.00733   -0.06975
 33 Cu    0.01048   -0.02205   -0.08884
 34 Cu    0.00039   -0.00401   -0.00867
 35 Cu    0.00276    0.00111   -0.01116
 36 Cu    0.01458   -0.00303   -0.01349
 37 Cu    0.02620   -0.02853   -0.05208
 38 Cu    0.00435    0.00379    0.04446
 39 Cu    0.01187    0.00132    0.05110
 40 Cu   -0.00549   -0.00983   -0.04952
 41 Cu    0.01362   -0.01717   -0.05493
 42 Cu    0.00615   -0.00710   -0.03161
 43 Cu    0.00029   -0.00138   -0.00073
 44 Cu    0.00442   -0.00386   -0.00797
 45 Cu    0.00524   -0.00928   -0.01194
 46 Cu    0.00501   -0.00349   -0.00886
 47 Cu    0.00815   -0.01511   -0.01832
 48 H     0.02517    0.05871    0.12152
 49 H    -0.21701    0.25890   -0.45265
 50 H     0.10694    0.05319    0.15030
 51 H    -0.01903    0.01430    0.00010
 52 H    -0.00389    0.00391    0.00659
 53 H    -0.01961   -0.02842    0.03968
 54 H    -0.00987   -0.01053    0.01196
 55 H    -0.05361   -0.01615   -0.00379
 56 H    -0.03906   -0.01836    0.00727
 57 H     0.00904   -0.01414    0.00196
 58 H     0.00175   -0.00475    0.01282
 59 H    -0.00061   -0.00349    0.01207
 60 H    -0.01525   -0.01190   -0.00303
 61 H    -0.00142   -0.00410    0.01279
 62 H     0.01071   -0.01179    0.00573
 63 H    -0.01517    0.00889    0.01412
 64 H    -0.00021   -0.00169    0.00868
 65 H    -0.00051    0.00110    0.00475
 66 O     0.09294    0.11870    0.30805
 67 O    -0.00910    0.01767   -0.00215
 68 O     0.03135   -0.02117   -0.00795
 69 O    -0.08672    0.01410    0.04121
 70 O     0.00614   -0.00787    0.00058
 71 O    -0.00266   -0.01790   -0.01321
 72 O    -0.00301    0.00083    0.00408
 73 O    -0.00064   -0.00383    0.00298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155616    1.468638   14.198877    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446184    3.682252   14.185925    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743321    1.466303   14.198836    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027197    3.682299   14.205546    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318369    4.376423   16.364647    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022629    2.177299   16.332341    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731988    4.413999   16.272305    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461832    2.179020   16.289883    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735489    5.917596   14.193530    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020649    8.134735   14.194581    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302605    5.895016   14.211581    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583439    8.142869   14.185583    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590364    6.634736   16.277267    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298765    8.842934   16.302928    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023744    6.625542   16.310582    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304212    1.457155   14.198194    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586228    3.686977   14.182592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171181    4.412361   16.264281    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588612    2.183778   16.315612    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163210    5.913631   14.188070    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449675    8.136319   14.181288    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730369    8.857176   16.274877    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446058    6.635243   16.297777    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162289    8.854605   16.259676    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349635    1.811076   19.582426    ( 0.0000,  0.0000,  0.0000)
  49 H      7.173645    2.755913   17.737616    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620557    2.487477   19.955976    ( 0.0000,  0.0000,  0.0000)
  51 H      3.026975    4.576575   19.660656    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197693    4.432841   18.590418    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752887    3.996467   19.627152    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399129    4.934556   18.525501    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802710    1.483147   20.285345    ( 0.0000,  0.0000,  0.0000)
  56 H      4.714603    3.063485   20.318066    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360744    6.180076   19.670998    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354652    7.076926   18.566048    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095415    6.816019   20.106566    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033914    9.012532   19.667709    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198488    8.952617   18.581049    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801775    8.470192   19.701173    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389539    9.316120   18.521612    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665023    5.878188   20.064166    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594600    7.604661   20.072165    ( 0.0000,  0.0000,  0.0000)
  66 O      7.545924    2.670125   19.523748    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041431    4.512738   19.581878    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362271    0.389020   19.530588    ( 0.0000,  0.0000,  0.0000)
  69 O      5.253096    2.291659   20.657812    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486870    7.022178   19.567693    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046311    8.906587   19.576943    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332256    4.851837   19.528646    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097660    6.751091   20.450197    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:05:45  -6.84   +inf  -269.713252    2             
iter:   2  00:06:51  -6.77  -4.39  -269.713193    2             
iter:   3  00:07:57  -7.71  -4.45  -269.713184    2             

Converged after 3 iterations.

Dipole moment: (44.941109, -5.063800, 0.178522) |e|*Ang

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

Kinetic:       -613.712179
Potential:     +459.710921
External:        +0.000000
XC:            -126.433494
Entropy (-ST):   -0.521837
Local:          +10.982486
--------------------------
Free energy:   -269.974103
Extrapolated:  -269.713184

Fermi level: -2.17887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.45001    0.23442
  0   296     -2.41255    0.22797
  0   297     -2.26444    0.17544
  0   298     -1.91893    0.01730

  1   295     -2.51032    0.24123
  1   296     -2.47107    0.23723
  1   297     -2.36361    0.21596
  1   298     -2.27763    0.18215



Forces in eV/Ang:
  0 Cu    0.00320   -0.00968    0.02955
  1 Cu    0.00184   -0.00226    0.05137
  2 Cu    0.00613    0.00021    0.04354
  3 Cu   -0.00299    0.00033    0.04202
  4 Cu    0.01328   -0.00800   -0.02181
  5 Cu   -0.00591    0.00492    0.00392
  6 Cu   -0.02336   -0.02209   -0.04525
  7 Cu    0.00418   -0.02242   -0.03882
  8 Cu    0.00024   -0.00120    0.00122
  9 Cu    0.00012   -0.00188   -0.00282
 10 Cu    0.00868   -0.00139   -0.00287
 11 Cu    0.00669   -0.00183    0.00479
 12 Cu    0.02656   -0.04213    0.04779
 13 Cu    0.00769   -0.01269    0.00273
 14 Cu    0.00628   -0.00365   -0.01274
 15 Cu    0.02259   -0.00750   -0.01666
 16 Cu   -0.00505    0.00314    0.05155
 17 Cu    0.00379   -0.00168    0.03908
 18 Cu    0.00296    0.01274    0.02684
 19 Cu   -0.01416    0.00107    0.04543
 20 Cu   -0.01066   -0.04178   -0.00290
 21 Cu    0.00816   -0.01727   -0.00793
 22 Cu   -0.01374    0.00704   -0.06024
 23 Cu    0.00206   -0.00165   -0.00355
 24 Cu    0.00010   -0.00514   -0.00531
 25 Cu    0.00162   -0.01236    0.01067
 26 Cu    0.00056   -0.00250   -0.00457
 27 Cu    0.00276   -0.00817   -0.00981
 28 Cu    0.00086   -0.02054   -0.01875
 29 Cu    0.00678   -0.01716   -0.00611
 30 Cu   -0.00751    0.00080    0.05050
 31 Cu    0.00153   -0.00073    0.03908
 32 Cu    0.00410   -0.00783   -0.06929
 33 Cu    0.01067   -0.02225   -0.08840
 34 Cu    0.00043   -0.00434   -0.00860
 35 Cu    0.00292    0.00126   -0.01086
 36 Cu    0.01467   -0.00269   -0.01426
 37 Cu    0.02593   -0.02843   -0.05267
 38 Cu    0.00445    0.00413    0.04447
 39 Cu    0.01184    0.00164    0.05107
 40 Cu   -0.00536   -0.00966   -0.04916
 41 Cu    0.01354   -0.01699   -0.05444
 42 Cu    0.00611   -0.00661   -0.03117
 43 Cu    0.00049   -0.00113   -0.00057
 44 Cu    0.00461   -0.00402   -0.00796
 45 Cu    0.00531   -0.00975   -0.01207
 46 Cu    0.00549   -0.00350   -0.00930
 47 Cu    0.00856   -0.01537   -0.01890
 48 H     0.02532    0.05930    0.12137
 49 H    -0.21663    0.25920   -0.45298
 50 H     0.10749    0.05409    0.14967
 51 H    -0.01870    0.01372    0.00004
 52 H    -0.00365    0.00354    0.00622
 53 H    -0.01925   -0.02788    0.03976
 54 H    -0.00959   -0.01012    0.01107
 55 H    -0.05102   -0.01287   -0.00285
 56 H    -0.03927   -0.01525    0.00657
 57 H     0.00905   -0.01416    0.00189
 58 H     0.00157   -0.00473    0.01231
 59 H    -0.00042   -0.00333    0.01178
 60 H    -0.01560   -0.01194   -0.00336
 61 H    -0.00094   -0.00413    0.01221
 62 H     0.01070   -0.01220    0.00549
 63 H    -0.01474    0.00879    0.01350
 64 H     0.00006   -0.00089    0.00921
 65 H    -0.00043    0.00055    0.00425
 66 O     0.08720    0.12486    0.31047
 67 O    -0.00732    0.01940   -0.00112
 68 O     0.03366   -0.01815   -0.01128
 69 O    -0.08572    0.02348    0.04039
 70 O     0.00662   -0.00812   -0.00003
 71 O     0.00066   -0.01693   -0.01860
 72 O    -0.00340   -0.00039    0.00600
 73 O    -0.00188   -0.00724    0.00276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155628    1.468626   14.198879    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446181    3.682244   14.185942    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743310    1.466285   14.198844    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027204    3.682294   14.205551    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318391    4.376411   16.364655    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022589    2.177280   16.332283    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731992    4.413985   16.272315    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461816    2.178998   16.289902    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735492    5.917595   14.193550    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020646    8.134727   14.194596    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302612    5.895017   14.211589    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583449    8.142863   14.185604    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590374    6.634726   16.277291    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298766    8.842921   16.302932    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023751    6.625537   16.310593    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304218    1.457150   14.198208    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586236    3.686976   14.182592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171160    4.412325   16.264343    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588632    2.183797   16.315609    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163213    5.913618   14.188093    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449682    8.136315   14.181313    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730369    8.857160   16.274898    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446058    6.635230   16.297794    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162299    8.854596   16.259710    ( 0.0000,  0.0000,  0.0000)
  48 H      0.349919    1.811096   19.582386    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174109    2.756171   17.737676    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620807    2.487564   19.955964    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027041    4.576654   19.660686    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197777    4.432905   18.590427    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753044    3.996535   19.627106    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399264    4.934717   18.525511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.802838    1.483072   20.285201    ( 0.0000,  0.0000,  0.0000)
  56 H      4.714981    3.063366   20.318069    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360763    6.180126   19.670995    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354678    7.076948   18.566044    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095438    6.815984   20.106553    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033946    9.012533   19.667724    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198556    8.952671   18.581144    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801751    8.470191   19.701217    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389620    9.316055   18.521684    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665105    5.878175   20.064198    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594623    7.604729   20.072213    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546076    2.670360   19.523725    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041532    4.512477   19.581923    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362406    0.388999   19.530539    ( 0.0000,  0.0000,  0.0000)
  69 O      5.253545    2.291895   20.657634    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486841    7.022187   19.567666    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046443    8.906638   19.576888    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332368    4.851952   19.528677    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097662    6.751065   20.450193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:13:01  -6.47   +inf  -269.713175    2             
iter:   2  00:14:07  -7.32  -4.58  -269.713123    2             
iter:   3  00:15:13  -7.85  -4.69  -269.713121    2             

Converged after 3 iterations.

Dipole moment: (44.938750, -5.068165, 0.178410) |e|*Ang

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

Kinetic:       -613.856488
Potential:     +459.840446
External:        +0.000000
XC:            -126.417962
Entropy (-ST):   -0.521799
Local:          +10.981783
--------------------------
Free energy:   -269.974021
Extrapolated:  -269.713121

Fermi level: -2.17888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44998    0.23442
  0   296     -2.41253    0.22796
  0   297     -2.26446    0.17545
  0   298     -1.91900    0.01730

  1   295     -2.51035    0.24123
  1   296     -2.47107    0.23723
  1   297     -2.36366    0.21597
  1   298     -2.27768    0.18217



Forces in eV/Ang:
  0 Cu    0.00366   -0.00897    0.02978
  1 Cu    0.00249   -0.00112    0.05173
  2 Cu    0.00522    0.00116    0.04411
  3 Cu   -0.00338    0.00170    0.04228
  4 Cu    0.01354   -0.00741   -0.02169
  5 Cu   -0.00641    0.00613    0.00442
  6 Cu   -0.02336   -0.02212   -0.04526
  7 Cu    0.00512   -0.02100   -0.03821
  8 Cu   -0.00039   -0.00094    0.00134
  9 Cu    0.00077   -0.00233   -0.00274
 10 Cu    0.00925   -0.00012   -0.00251
 11 Cu    0.00661   -0.00265    0.00488
 12 Cu    0.02628   -0.04260    0.04899
 13 Cu    0.00822   -0.01236    0.00390
 14 Cu    0.00637   -0.00467   -0.01112
 15 Cu    0.02244   -0.00688   -0.01506
 16 Cu   -0.00505    0.00219    0.05178
 17 Cu    0.00366   -0.00256    0.03926
 18 Cu    0.00294    0.01208    0.02711
 19 Cu   -0.01389   -0.00004    0.04579
 20 Cu   -0.01011   -0.04165   -0.00273
 21 Cu    0.00806   -0.01876   -0.00812
 22 Cu   -0.01385    0.00585   -0.06026
 23 Cu    0.00202   -0.00300   -0.00355
 24 Cu    0.00110   -0.00421   -0.00498
 25 Cu    0.00204   -0.01297    0.01092
 26 Cu    0.00054   -0.00183   -0.00388
 27 Cu    0.00293   -0.00785   -0.00791
 28 Cu    0.00218   -0.01933   -0.01711
 29 Cu    0.00739   -0.01758   -0.00446
 30 Cu   -0.00708    0.00172    0.05097
 31 Cu    0.00128    0.00013    0.03956
 32 Cu    0.00367   -0.00673   -0.06901
 33 Cu    0.01041   -0.02205   -0.08851
 34 Cu    0.00046   -0.00368   -0.00823
 35 Cu    0.00231    0.00050   -0.01073
 36 Cu    0.01480   -0.00316   -0.01226
 37 Cu    0.02544   -0.02916   -0.05104
 38 Cu    0.00448    0.00327    0.04466
 39 Cu    0.01170    0.00022    0.05126
 40 Cu   -0.00594   -0.00984   -0.04861
 41 Cu    0.01357   -0.01748   -0.05415
 42 Cu    0.00633   -0.00801   -0.03138
 43 Cu    0.00010   -0.00148   -0.00018
 44 Cu    0.00359   -0.00355   -0.00759
 45 Cu    0.00564   -0.00868   -0.01028
 46 Cu    0.00464   -0.00403   -0.00764
 47 Cu    0.00700   -0.01485   -0.01731
 48 H     0.02105    0.06715    0.12064
 49 H    -0.21631    0.25941   -0.45269
 50 H     0.10543    0.05518    0.14999
 51 H    -0.01745    0.01295   -0.00004
 52 H    -0.00355    0.00300    0.00617
 53 H    -0.01926   -0.02754    0.04011
 54 H    -0.00948   -0.01008    0.01227
 55 H    -0.04382   -0.00133    0.00192
 56 H    -0.04384   -0.00576    0.00324
 57 H     0.00896   -0.01413    0.00191
 58 H     0.00137   -0.00465    0.01160
 59 H    -0.00022   -0.00323    0.01157
 60 H    -0.01226   -0.01209   -0.00413
 61 H     0.00047   -0.00382    0.00770
 62 H     0.01208   -0.01038    0.00464
 63 H    -0.01430    0.00902    0.00893
 64 H    -0.00052   -0.00172    0.00912
 65 H    -0.00015   -0.00021    0.00375
 66 O     0.08627    0.12458    0.30842
 67 O    -0.00839    0.02187   -0.00222
 68 O     0.03388   -0.01618   -0.01153
 69 O    -0.08628    0.01576    0.03988
 70 O     0.00671   -0.00687    0.00048
 71 O     0.00279   -0.01602   -0.01817
 72 O    -0.00231   -0.00133    0.00694
 73 O    -0.00308   -0.00928    0.00291

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155637    1.468612   14.198881    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446182    3.682233   14.185964    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743301    1.466274   14.198856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027212    3.682284   14.205560    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318413    4.376393   16.364675    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022547    2.177260   16.332222    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.731998    4.413962   16.272339    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461797    2.178978   16.289934    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735495    5.917584   14.193572    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020650    8.134724   14.194614    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302622    5.895015   14.211602    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583461    8.142860   14.185631    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590385    6.634716   16.277330    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298776    8.842914   16.302946    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023764    6.625525   16.310617    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304225    1.457148   14.198228    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586239    3.686969   14.182594    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171137    4.412278   16.264427    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588648    2.183815   16.315622    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163215    5.913600   14.188121    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449684    8.136311   14.181341    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730373    8.857147   16.274936    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446053    6.635210   16.297825    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162299    8.854589   16.259759    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350261    1.811125   19.582328    ( 0.0000,  0.0000,  0.0000)
  49 H      7.174660    2.756481   17.737747    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621123    2.487677   19.955927    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027111    4.576721   19.660722    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197880    4.432958   18.590425    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753239    3.996630   19.627053    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399433    4.934918   18.525511    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803031    1.483012   20.285043    ( 0.0000,  0.0000,  0.0000)
  56 H      4.715429    3.063265   20.318067    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360783    6.180188   19.670993    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354705    7.076975   18.566041    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095476    6.815950   20.106529    ( 0.0000,  0.0000,  0.0000)
  60 H      3.033985    9.012532   19.667742    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198648    8.952736   18.581271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801719    8.470179   19.701268    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389727    9.315976   18.521765    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665203    5.878176   20.064246    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594650    7.604796   20.072256    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546154    2.670751   19.523718    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041679    4.512222   19.581979    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362601    0.389033   19.530412    ( 0.0000,  0.0000,  0.0000)
  69 O      5.254089    2.292324   20.657403    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486813    7.022206   19.567623    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046671    8.906713   19.576734    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332510    4.852066   19.528745    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097642    6.750969   20.450192    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:19:58  -5.56   +inf  -269.713465    2             
iter:   2  00:21:04  -5.78  -3.89  -269.713382    2             
iter:   3  00:22:10  -6.56  -3.98  -269.712981    2             
iter:   4  00:23:16  -6.44  -4.63  -269.712967    2             
iter:   5  00:24:22  -7.32  -4.95  -269.712976    2             
iter:   6  00:25:28  -8.12  -5.03  -269.712978    2             

Converged after 6 iterations.

Dipole moment: (44.939778, -5.074810, 0.178806) |e|*Ang

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

Kinetic:       -613.850816
Potential:     +459.833517
External:        +0.000000
XC:            -126.415893
Entropy (-ST):   -0.521812
Local:          +10.981121
--------------------------
Free energy:   -269.973883
Extrapolated:  -269.712978

Fermi level: -2.17888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44998    0.23442
  0   296     -2.41255    0.22797
  0   297     -2.26445    0.17544
  0   298     -1.91898    0.01730

  1   295     -2.51036    0.24123
  1   296     -2.47108    0.23723
  1   297     -2.36357    0.21594
  1   298     -2.27767    0.18217



Forces in eV/Ang:
  0 Cu    0.00340   -0.00973    0.02892
  1 Cu    0.00205   -0.00194    0.05071
  2 Cu    0.00569    0.00028    0.04321
  3 Cu   -0.00309    0.00077    0.04128
  4 Cu    0.01330   -0.00767   -0.02190
  5 Cu   -0.00625    0.00494    0.00393
  6 Cu   -0.02350   -0.02234   -0.04556
  7 Cu    0.00473   -0.02224   -0.03872
  8 Cu   -0.00009   -0.00166    0.00075
  9 Cu    0.00062   -0.00164   -0.00301
 10 Cu    0.00883   -0.00106   -0.00340
 11 Cu    0.00629   -0.00188    0.00463
 12 Cu    0.02567   -0.04227    0.04871
 13 Cu    0.00852   -0.01246    0.00391
 14 Cu    0.00632   -0.00360   -0.01118
 15 Cu    0.02282   -0.00717   -0.01576
 16 Cu   -0.00517    0.00309    0.05070
 17 Cu    0.00379   -0.00178    0.03840
 18 Cu    0.00285    0.01282    0.02610
 19 Cu   -0.01411    0.00074    0.04486
 20 Cu   -0.01025   -0.04148   -0.00303
 21 Cu    0.00784   -0.01749   -0.00830
 22 Cu   -0.01364    0.00717   -0.06056
 23 Cu    0.00180   -0.00212   -0.00386
 24 Cu    0.00066   -0.00500   -0.00579
 25 Cu    0.00182   -0.01216    0.01051
 26 Cu    0.00073   -0.00241   -0.00492
 27 Cu    0.00300   -0.00771   -0.00893
 28 Cu    0.00189   -0.01981   -0.01751
 29 Cu    0.00689   -0.01762   -0.00504
 30 Cu   -0.00727    0.00086    0.05005
 31 Cu    0.00143   -0.00067    0.03849
 32 Cu    0.00389   -0.00802   -0.06939
 33 Cu    0.01083   -0.02226   -0.08871
 34 Cu    0.00059   -0.00458   -0.00880
 35 Cu    0.00275    0.00112   -0.01115
 36 Cu    0.01544   -0.00198   -0.01296
 37 Cu    0.02477   -0.02962   -0.05087
 38 Cu    0.00468    0.00415    0.04367
 39 Cu    0.01182    0.00114    0.05039
 40 Cu   -0.00564   -0.00961   -0.04894
 41 Cu    0.01342   -0.01722   -0.05461
 42 Cu    0.00636   -0.00679   -0.03143
 43 Cu    0.00056   -0.00081   -0.00066
 44 Cu    0.00388   -0.00424   -0.00840
 45 Cu    0.00534   -0.00975   -0.01190
 46 Cu    0.00512   -0.00402   -0.00816
 47 Cu    0.00743   -0.01574   -0.01851
 48 H     0.01203    0.08187    0.11954
 49 H    -0.21657    0.25902   -0.45231
 50 H     0.09997    0.05458    0.15174
 51 H    -0.01384    0.01192   -0.00041
 52 H    -0.00431    0.00268    0.00788
 53 H    -0.02035   -0.02836    0.04078
 54 H    -0.00971   -0.01064    0.01485
 55 H    -0.03365    0.01564    0.01130
 56 H    -0.05442    0.00787   -0.00226
 57 H     0.00941   -0.01495    0.00219
 58 H     0.00088   -0.00453    0.00945
 59 H    -0.00193   -0.00317    0.01230
 60 H    -0.00649   -0.01224   -0.00452
 61 H     0.00221   -0.00352   -0.00366
 62 H     0.01579   -0.00487    0.00358
 63 H    -0.01446    0.00951    0.00077
 64 H    -0.00294   -0.00504    0.00760
 65 H     0.00094   -0.00300    0.00406
 66 O     0.10520    0.10028    0.30601
 67 O    -0.01441    0.02480   -0.00410
 68 O     0.02671   -0.02223    0.00286
 69 O    -0.09416   -0.03788    0.04290
 70 O     0.00709   -0.00590    0.00371
 71 O    -0.00928   -0.01628   -0.00008
 72 O    -0.00323    0.00008    0.00315
 73 O    -0.00072   -0.00046    0.00308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155645    1.468591   14.198878    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446187    3.682223   14.185989    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743291    1.466261   14.198862    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027218    3.682274   14.205569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318430    4.376373   16.364704    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022505    2.177240   16.332156    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732006    4.413940   16.272376    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461779    2.178956   16.289974    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735498    5.917572   14.193594    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020657    8.134718   14.194627    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302633    5.895015   14.211616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583475    8.142856   14.185656    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590399    6.634708   16.277377    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298795    8.842911   16.302967    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023778    6.625506   16.310652    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304235    1.457141   14.198248    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586243    3.686961   14.182593    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171118    4.412232   16.264531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588652    2.183829   16.315656    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163220    5.913584   14.188153    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449681    8.136302   14.181366    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730379    8.857130   16.274976    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446047    6.635180   16.297866    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162290    8.854576   16.259812    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350579    1.811311   19.582234    ( 0.0000,  0.0000,  0.0000)
  49 H      7.175309    2.756849   17.737837    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621461    2.487810   19.955879    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027223    4.576763   19.660759    ( 0.0000,  0.0000,  0.0000)
  52 H      4.197998    4.432992   18.590424    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753468    3.996750   19.626996    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399640    4.935162   18.525525    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803395    1.483132   20.284959    ( 0.0000,  0.0000,  0.0000)
  56 H      4.715855    3.063315   20.318008    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360808    6.180256   19.670995    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354731    7.077013   18.566017    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095515    6.815920   20.106501    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034090    9.012527   19.667759    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198786    8.952816   18.581320    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801716    8.470208   19.701318    ( 0.0000,  0.0000,  0.0000)
  63 H      1.389864    9.315884   18.521774    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665294    5.878158   20.064296    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594692    7.604833   20.072294    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546332    2.671086   19.523704    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041818    4.512000   19.582033    ( 0.0000,  0.0000,  0.0000)
  68 O      1.362796    0.389072   19.530338    ( 0.0000,  0.0000,  0.0000)
  69 O      5.254660    2.292467   20.657141    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486790    7.022247   19.567596    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046891    8.906811   19.576643    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332682    4.852189   19.528818    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097618    6.750873   20.450196    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:28:20  -6.09   +inf  -269.712909    3             
iter:   2  00:29:26  -6.87  -4.45  -269.712826    2             
iter:   3  00:30:32  -7.64  -4.46  -269.712816    2             

Converged after 3 iterations.

Dipole moment: (44.939621, -5.081693, 0.179928) |e|*Ang

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

Kinetic:       -613.530492
Potential:     +459.541374
External:        +0.000000
XC:            -126.446769
Entropy (-ST):   -0.521865
Local:          +10.984004
--------------------------
Free energy:   -269.973749
Extrapolated:  -269.712816

Fermi level: -2.17737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44858    0.23443
  0   296     -2.41114    0.22799
  0   297     -2.26303    0.17549
  0   298     -1.91737    0.01728

  1   295     -2.50877    0.24123
  1   296     -2.46955    0.23723
  1   297     -2.36223    0.21599
  1   298     -2.27611    0.18215



Forces in eV/Ang:
  0 Cu    0.00311   -0.00888    0.03089
  1 Cu    0.00204   -0.00255    0.05276
  2 Cu    0.00685    0.00120    0.04405
  3 Cu   -0.00318   -0.00026    0.04383
  4 Cu    0.01358   -0.00838   -0.02202
  5 Cu   -0.00508    0.00577    0.00292
  6 Cu   -0.02281   -0.02122   -0.04517
  7 Cu    0.00330   -0.02157   -0.03936
  8 Cu    0.00039    0.00078    0.00195
  9 Cu   -0.00125   -0.00271   -0.00345
 10 Cu    0.00837   -0.00118   -0.00316
 11 Cu    0.00803   -0.00186    0.00362
 12 Cu    0.02874   -0.04237    0.04495
 13 Cu    0.00613   -0.01349    0.00003
 14 Cu    0.00540   -0.00445   -0.01589
 15 Cu    0.02152   -0.00795   -0.01807
 16 Cu   -0.00452    0.00227    0.05380
 17 Cu    0.00345   -0.00214    0.04060
 18 Cu    0.00342    0.01191    0.02887
 19 Cu   -0.01400    0.00139    0.04690
 20 Cu   -0.01169   -0.04273   -0.00309
 21 Cu    0.00925   -0.01804   -0.00748
 22 Cu   -0.01419    0.00526   -0.06026
 23 Cu    0.00284   -0.00159   -0.00461
 24 Cu   -0.00072   -0.00496   -0.00535
 25 Cu    0.00145   -0.01390    0.00970
 26 Cu   -0.00010   -0.00249   -0.00481
 27 Cu    0.00261   -0.00911   -0.01221
 28 Cu   -0.00026   -0.02062   -0.02120
 29 Cu    0.00705   -0.01643   -0.00881
 30 Cu   -0.00813    0.00163    0.05116
 31 Cu    0.00152   -0.00015    0.04046
 32 Cu    0.00417   -0.00593   -0.06970
 33 Cu    0.00986   -0.02182   -0.08834
 34 Cu    0.00041   -0.00283   -0.00886
 35 Cu    0.00292    0.00124   -0.01108
 36 Cu    0.01307   -0.00459   -0.01634
 37 Cu    0.02811   -0.02741   -0.05571
 38 Cu    0.00345    0.00302    0.04663
 39 Cu    0.01198    0.00228    0.05269
 40 Cu   -0.00477   -0.01029   -0.04983
 41 Cu    0.01402   -0.01674   -0.05478
 42 Cu    0.00551   -0.00754   -0.03106
 43 Cu   -0.00019   -0.00300   -0.00132
 44 Cu    0.00599   -0.00324   -0.00797
 45 Cu    0.00465   -0.00874   -0.01434
 46 Cu    0.00529   -0.00287   -0.01106
 47 Cu    0.00995   -0.01378   -0.02107
 48 H     0.01019    0.08923    0.11837
 49 H    -0.21489    0.26009   -0.45309
 50 H     0.09497    0.05546    0.15364
 51 H    -0.01253    0.01137   -0.00031
 52 H    -0.00361    0.00228    0.00831
 53 H    -0.02087   -0.02937    0.04124
 54 H    -0.00904   -0.00998    0.01622
 55 H    -0.02916    0.01777    0.01119
 56 H    -0.05359    0.01093   -0.00494
 57 H     0.00944   -0.01461    0.00200
 58 H     0.00079   -0.00437    0.00814
 59 H    -0.00324   -0.00374    0.01236
 60 H    -0.00257   -0.01209   -0.00586
 61 H     0.00379   -0.00265   -0.00991
 62 H     0.01877   -0.00111    0.00241
 63 H    -0.01286    0.00929   -0.00382
 64 H    -0.00370   -0.00713    0.00674
 65 H     0.00168   -0.00461    0.00384
 66 O     0.11627    0.09932    0.31094
 67 O    -0.01552    0.02360   -0.00146
 68 O     0.02852   -0.02663    0.00862
 69 O    -0.08148   -0.05467    0.03169
 70 O     0.00838   -0.00557    0.00731
 71 O    -0.01262   -0.01512    0.00578
 72 O    -0.00016   -0.00022    0.00465
 73 O    -0.00071   -0.00111    0.00324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155656    1.468586   14.198883    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446176    3.682204   14.186012    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743276    1.466246   14.198864    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027240    3.682265   14.205569    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318474    4.376350   16.364702    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022439    2.177207   16.332044    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732007    4.413909   16.272378    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461748    2.178926   16.289995    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735511    5.917563   14.193607    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020654    8.134710   14.194639    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302642    5.895002   14.211621    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583484    8.142850   14.185678    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590411    6.634686   16.277397    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298801    8.842903   16.302954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023796    6.625490   16.310654    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304247    1.457148   14.198268    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586249    3.686953   14.182592    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171076    4.412159   16.264618    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588680    2.183863   16.315664    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163220    5.913547   14.188180    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449696    8.136297   14.181389    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730379    8.857117   16.274990    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446042    6.635153   16.297886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162298    8.854579   16.259842    ( 0.0000,  0.0000,  0.0000)
  48 H      0.350848    1.811745   19.582082    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176079    2.757280   17.737955    ( 0.0000,  0.0000,  0.0000)
  50 H      6.621763    2.487972   19.955832    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027396    4.576767   19.660800    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198141    4.432995   18.590429    ( 0.0000,  0.0000,  0.0000)
  53 H      0.753726    3.996886   19.626937    ( 0.0000,  0.0000,  0.0000)
  54 H      1.399895    4.935461   18.525570    ( 0.0000,  0.0000,  0.0000)
  55 H      4.803986    1.483465   20.284953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716258    3.063560   20.317858    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360838    6.180337   19.670999    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354754    7.077062   18.565955    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095540    6.815887   20.106468    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034310    9.012518   19.667760    ( 0.0000,  0.0000,  0.0000)
  61 H      4.198991    8.952923   18.581216    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801777    8.470325   19.701354    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390054    9.315772   18.521653    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665370    5.878096   20.064340    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594758    7.604819   20.072325    ( 0.0000,  0.0000,  0.0000)
  66 O      7.546732    2.671340   19.523728    ( 0.0000,  0.0000,  0.0000)
  67 O      4.041932    4.511800   19.582113    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363006    0.389066   19.530387    ( 0.0000,  0.0000,  0.0000)
  69 O      5.255389    2.292131   20.656728    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486787    7.022314   19.567626    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047064    8.906946   19.576688    ( 0.0000,  0.0000,  0.0000)
  72 O      1.332916    4.852322   19.528913    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097592    6.750773   20.450206    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:35:36  -5.14   +inf  -269.713620    3             
iter:   2  00:36:42  -6.19  -4.03  -269.713063    2             
iter:   3  00:37:48  -6.43  -4.23  -269.712898    2             
iter:   4  00:38:54  -5.83  -4.35  -269.712706    2             
iter:   5  00:40:00  -7.27  -4.82  -269.712676    2             
iter:   6  00:41:06  -7.87  -5.04  -269.712668    2             

Converged after 6 iterations.

Dipole moment: (44.934829, -5.096164, 0.179418) |e|*Ang

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

Kinetic:       -613.616551
Potential:     +459.618859
External:        +0.000000
XC:            -126.437654
Entropy (-ST):   -0.521854
Local:          +10.983605
--------------------------
Free energy:   -269.973595
Extrapolated:  -269.712668

Fermi level: -2.17803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44919    0.23443
  0   296     -2.41175    0.22798
  0   297     -2.26364    0.17546
  0   298     -1.91807    0.01729

  1   295     -2.50946    0.24123
  1   296     -2.47022    0.23723
  1   297     -2.36284    0.21598
  1   298     -2.27679    0.18215



Forces in eV/Ang:
  0 Cu    0.00311   -0.00987    0.03027
  1 Cu    0.00200   -0.00218    0.05185
  2 Cu    0.00607    0.00003    0.04403
  3 Cu   -0.00316    0.00037    0.04259
  4 Cu    0.01334   -0.00778   -0.02181
  5 Cu   -0.00594    0.00452    0.00368
  6 Cu   -0.02334   -0.02204   -0.04545
  7 Cu    0.00436   -0.02260   -0.03855
  8 Cu   -0.00011   -0.00166    0.00109
  9 Cu    0.00005   -0.00138   -0.00319
 10 Cu    0.00877   -0.00182   -0.00352
 11 Cu    0.00674   -0.00141    0.00447
 12 Cu    0.02576   -0.04235    0.04675
 13 Cu    0.00856   -0.01303    0.00217
 14 Cu    0.00654   -0.00300   -0.01397
 15 Cu    0.02317   -0.00818   -0.01790
 16 Cu   -0.00487    0.00330    0.05195
 17 Cu    0.00381   -0.00181    0.03964
 18 Cu    0.00291    0.01298    0.02733
 19 Cu   -0.01404    0.00101    0.04592
 20 Cu   -0.01056   -0.04188   -0.00263
 21 Cu    0.00824   -0.01703   -0.00784
 22 Cu   -0.01362    0.00734   -0.06048
 23 Cu    0.00208   -0.00125   -0.00398
 24 Cu    0.00035   -0.00542   -0.00539
 25 Cu    0.00163   -0.01188    0.01055
 26 Cu    0.00031   -0.00286   -0.00491
 27 Cu    0.00265   -0.00757   -0.01105
 28 Cu    0.00086   -0.02036   -0.01938
 29 Cu    0.00685   -0.01683   -0.00716
 30 Cu   -0.00735    0.00063    0.05095
 31 Cu    0.00154   -0.00060    0.03941
 32 Cu    0.00398   -0.00809   -0.06924
 33 Cu    0.01064   -0.02205   -0.08870
 34 Cu    0.00058   -0.00489   -0.00868
 35 Cu    0.00281    0.00161   -0.01130
 36 Cu    0.01504   -0.00142   -0.01553
 37 Cu    0.02400   -0.02972   -0.05327
 38 Cu    0.00432    0.00429    0.04497
 39 Cu    0.01170    0.00156    0.05171
 40 Cu   -0.00538   -0.00998   -0.04890
 41 Cu    0.01350   -0.01719   -0.05429
 42 Cu    0.00595   -0.00643   -0.03111
 43 Cu    0.00046   -0.00082   -0.00075
 44 Cu    0.00452   -0.00453   -0.00823
 45 Cu    0.00525   -0.01034   -0.01349
 46 Cu    0.00543   -0.00331   -0.01009
 47 Cu    0.00818   -0.01603   -0.02027
 48 H     0.01322    0.08232    0.11893
 49 H    -0.21552    0.25925   -0.45277
 50 H     0.09594    0.05323    0.15271
 51 H    -0.01441    0.01082   -0.00009
 52 H    -0.00476    0.00212    0.01067
 53 H    -0.02182   -0.03031    0.04162
 54 H    -0.00965   -0.01066    0.01943
 55 H    -0.04093   -0.00298    0.00396
 56 H    -0.04591   -0.00490    0.00213
 57 H     0.00959   -0.01467    0.00254
 58 H     0.00105   -0.00438    0.01122
 59 H    -0.00444   -0.00343    0.01334
 60 H    -0.00402   -0.01203   -0.00480
 61 H     0.00192   -0.00358   -0.00454
 62 H     0.01909   -0.00070    0.00322
 63 H    -0.01404    0.00913    0.00260
 64 H    -0.00561   -0.00874    0.00544
 65 H     0.00108   -0.00495    0.00380
 66 O     0.12192    0.08939    0.30556
 67 O    -0.01532    0.02384   -0.00526
 68 O     0.01996   -0.03189    0.00938
 69 O    -0.09211   -0.03444    0.04598
 70 O     0.00711   -0.00680    0.00428
 71 O    -0.02055   -0.02003    0.00996
 72 O    -0.00221    0.00416   -0.00330
 73 O     0.00533    0.00972    0.00260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155666    1.468570   14.198884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446162    3.682191   14.186035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743260    1.466218   14.198856    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027266    3.682264   14.205567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318510    4.376323   16.364684    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022378    2.177165   16.331901    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732014    4.413887   16.272357    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461723    2.178879   16.289995    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735525    5.917564   14.193617    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020653    8.134693   14.194648    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302651    5.894997   14.211627    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583491    8.142834   14.185696    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590422    6.634669   16.277395    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298805    8.842892   16.302922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023817    6.625475   16.310638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304265    1.457142   14.198288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586256    3.686951   14.182585    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171036    4.412095   16.264693    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588679    2.183889   16.315672    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163222    5.913512   14.188208    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449714    8.136279   14.181408    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730381    8.857088   16.274980    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446040    6.635122   16.297892    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162305    8.854568   16.259849    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351093    1.812407   19.581860    ( 0.0000,  0.0000,  0.0000)
  49 H      7.176987    2.757788   17.738108    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622029    2.488137   19.955780    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027622    4.576708   19.660848    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198300    4.432949   18.590481    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754009    3.997030   19.626882    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400208    4.935822   18.525702    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804705    1.483790   20.284952    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716723    3.063844   20.317685    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360876    6.180431   19.671013    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354777    7.077128   18.565889    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095528    6.815854   20.106442    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034658    9.012503   19.667755    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199258    8.953053   18.580984    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801927    8.470565   19.701383    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390296    9.315632   18.521453    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665397    5.877949   20.064353    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594848    7.604728   20.072345    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547513    2.671338   19.523726    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042012    4.511634   19.582170    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363113    0.388922   19.530613    ( 0.0000,  0.0000,  0.0000)
  69 O      5.256162    2.291437   20.656326    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486791    7.022398   19.567688    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047058    8.907058   19.576980    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333205    4.852528   19.528920    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097651    6.750826   20.450215    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:43:47  -5.81   +inf  -269.712739    3             
iter:   2  00:44:53  -6.56  -4.15  -269.712573    2             
iter:   3  00:45:59  -6.98  -4.30  -269.712543    2             
iter:   4  00:47:05  -6.41  -4.45  -269.712456    2             
iter:   5  00:48:11  -7.22  -4.71  -269.712447    2             
iter:   6  00:49:18  -7.61  -4.84  -269.712447    2             

Converged after 6 iterations.

Dipole moment: (44.923572, -5.109851, 0.179455) |e|*Ang

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

Kinetic:       -613.612850
Potential:     +459.617824
External:        +0.000000
XC:            -126.441517
Entropy (-ST):   -0.521848
Local:          +10.985020
--------------------------
Free energy:   -269.973371
Extrapolated:  -269.712447

Fermi level: -2.17797

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44911    0.23442
  0   296     -2.41168    0.22798
  0   297     -2.26361    0.17548
  0   298     -1.91801    0.01729

  1   295     -2.50940    0.24123
  1   296     -2.47013    0.23723
  1   297     -2.36281    0.21598
  1   298     -2.27673    0.18215



Forces in eV/Ang:
  0 Cu    0.00332   -0.00897    0.03017
  1 Cu    0.00209   -0.00171    0.05211
  2 Cu    0.00589    0.00103    0.04434
  3 Cu   -0.00313    0.00092    0.04290
  4 Cu    0.01329   -0.00768   -0.02146
  5 Cu   -0.00610    0.00578    0.00380
  6 Cu   -0.02344   -0.02234   -0.04532
  7 Cu    0.00463   -0.02123   -0.03854
  8 Cu   -0.00016   -0.00060    0.00066
  9 Cu    0.00043   -0.00196   -0.00319
 10 Cu    0.00863   -0.00005   -0.00378
 11 Cu    0.00625   -0.00228    0.00454
 12 Cu    0.02469   -0.04366    0.04730
 13 Cu    0.00870   -0.01211    0.00286
 14 Cu    0.00701   -0.00414   -0.01423
 15 Cu    0.02385   -0.00761   -0.01838
 16 Cu   -0.00510    0.00233    0.05213
 17 Cu    0.00372   -0.00216    0.03966
 18 Cu    0.00294    0.01209    0.02756
 19 Cu   -0.01404    0.00051    0.04599
 20 Cu   -0.01036   -0.04161   -0.00273
 21 Cu    0.00800   -0.01845   -0.00782
 22 Cu   -0.01353    0.00612   -0.06028
 23 Cu    0.00160   -0.00310   -0.00395
 24 Cu    0.00055   -0.00459   -0.00578
 25 Cu    0.00182   -0.01320    0.01049
 26 Cu    0.00071   -0.00199   -0.00515
 27 Cu    0.00266   -0.00787   -0.01041
 28 Cu    0.00075   -0.01897   -0.01838
 29 Cu    0.00665   -0.01779   -0.00582
 30 Cu   -0.00739    0.00157    0.05116
 31 Cu    0.00141   -0.00026    0.03978
 32 Cu    0.00387   -0.00687   -0.06910
 33 Cu    0.01080   -0.02218   -0.08825
 34 Cu    0.00072   -0.00356   -0.00881
 35 Cu    0.00290    0.00074   -0.01143
 36 Cu    0.01547   -0.00215   -0.01693
 37 Cu    0.02289   -0.02938   -0.05405
 38 Cu    0.00452    0.00341    0.04523
 39 Cu    0.01180    0.00099    0.05178
 40 Cu   -0.00547   -0.00986   -0.04856
 41 Cu    0.01342   -0.01717   -0.05445
 42 Cu    0.00615   -0.00785   -0.03076
 43 Cu    0.00074   -0.00195   -0.00067
 44 Cu    0.00387   -0.00390   -0.00841
 45 Cu    0.00563   -0.00915   -0.01068
 46 Cu    0.00558   -0.00401   -0.01019
 47 Cu    0.00798   -0.01515   -0.01940
 48 H     0.02935    0.05387    0.12094
 49 H    -0.21546    0.25918   -0.45359
 50 H     0.10466    0.05277    0.14818
 51 H    -0.02001    0.01075    0.00033
 52 H    -0.00461    0.00167    0.01019
 53 H    -0.02109   -0.02955    0.04106
 54 H    -0.00978   -0.01055    0.01592
 55 H    -0.05892   -0.03477   -0.01090
 56 H    -0.02938   -0.02974    0.01295
 57 H     0.00909   -0.01380    0.00252
 58 H     0.00156   -0.00456    0.01625
 59 H    -0.00230   -0.00291    0.01270
 60 H    -0.01586   -0.01116   -0.00371
 61 H    -0.00194   -0.00477    0.01564
 62 H     0.01286   -0.01047    0.00543
 63 H    -0.01456    0.00862    0.01883
 64 H    -0.00375   -0.00436    0.00701
 65 H    -0.00093   -0.00200    0.00249
 66 O     0.09126    0.11838    0.30892
 67 O    -0.00609    0.02282   -0.00561
 68 O     0.02662   -0.02155   -0.01329
 69 O    -0.09210    0.03967    0.05177
 70 O     0.00534   -0.00949   -0.00295
 71 O    -0.00463   -0.02233   -0.01756
 72 O    -0.00509    0.00324   -0.00078
 73 O     0.00435    0.00218    0.00154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155665    1.468570   14.198882    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446163    3.682190   14.186035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743259    1.466220   14.198853    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027265    3.682263   14.205567    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318506    4.376319   16.364682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022379    2.177166   16.331898    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732016    4.413886   16.272353    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461726    2.178878   16.289989    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735525    5.917561   14.193617    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020654    8.134693   14.194647    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302651    5.894995   14.211626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583492    8.142835   14.185694    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590422    6.634669   16.277393    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298804    8.842895   16.302922    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023817    6.625472   16.310638    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304266    1.457143   14.198288    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586257    3.686950   14.182583    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171038    4.412095   16.264687    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588671    2.183889   16.315671    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163223    5.913510   14.188208    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449713    8.136278   14.181406    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730382    8.857089   16.274983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446040    6.635120   16.297889    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162305    8.854568   16.259847    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351130    1.812371   19.581852    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177009    2.757800   17.738113    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622044    2.488135   19.955767    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027615    4.576696   19.660850    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198302    4.432938   18.590489    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754015    3.997034   19.626881    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400217    4.935833   18.525708    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804680    1.483710   20.284916    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716772    3.063788   20.317708    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360876    6.180435   19.671015    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354779    7.077130   18.565902    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095527    6.815855   20.106442    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034649    9.012504   19.667757    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199258    8.953054   18.581015    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801926    8.470560   19.701388    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390305    9.315626   18.521483    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665393    5.877945   20.064351    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594847    7.604722   20.072339    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547497    2.671366   19.523729    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042030    4.511637   19.582164    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363112    0.388926   19.530584    ( 0.0000,  0.0000,  0.0000)
  69 O      5.256166    2.291562   20.656344    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486787    7.022394   19.567675    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047068    8.907048   19.576951    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333206    4.852538   19.528911    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097664    6.750834   20.450212    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:53:08  -6.15   +inf  -269.712631    3             
iter:   2  00:54:14  -7.03  -4.33  -269.712529    2             
iter:   3  00:55:21  -7.03  -4.57  -269.712522    2             
iter:   4  00:56:27  -7.18  -4.62  -269.712483    2             
iter:   5  00:57:33  -7.78  -5.06  -269.712462    2             

Converged after 5 iterations.

Dipole moment: (44.924260, -5.110011, 0.179147) |e|*Ang

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

Kinetic:       -613.720331
Potential:     +459.719450
External:        +0.000000
XC:            -126.431496
Entropy (-ST):   -0.521830
Local:          +10.980829
--------------------------
Free energy:   -269.973377
Extrapolated:  -269.712462

Fermi level: -2.17848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44961    0.23442
  0   296     -2.41218    0.22797
  0   297     -2.26408    0.17546
  0   298     -1.91855    0.01730

  1   295     -2.50995    0.24123
  1   296     -2.47065    0.23723
  1   297     -2.36322    0.21596
  1   298     -2.27726    0.18216



Forces in eV/Ang:
  0 Cu    0.00331   -0.00973    0.02940
  1 Cu    0.00206   -0.00222    0.05113
  2 Cu    0.00597    0.00030    0.04336
  3 Cu   -0.00311    0.00040    0.04185
  4 Cu    0.01338   -0.00778   -0.02170
  5 Cu   -0.00596    0.00471    0.00366
  6 Cu   -0.02340   -0.02218   -0.04544
  7 Cu    0.00449   -0.02239   -0.03857
  8 Cu   -0.00006   -0.00142    0.00112
  9 Cu    0.00022   -0.00169   -0.00288
 10 Cu    0.00857   -0.00139   -0.00373
 11 Cu    0.00649   -0.00160    0.00427
 12 Cu    0.02601   -0.04241    0.04755
 13 Cu    0.00822   -0.01258    0.00275
 14 Cu    0.00579   -0.00348   -0.01253
 15 Cu    0.02237   -0.00713   -0.01666
 16 Cu   -0.00504    0.00310    0.05134
 17 Cu    0.00368   -0.00174    0.03890
 18 Cu    0.00297    0.01282    0.02667
 19 Cu   -0.01409    0.00101    0.04522
 20 Cu   -0.01059   -0.04175   -0.00281
 21 Cu    0.00818   -0.01728   -0.00791
 22 Cu   -0.01374    0.00706   -0.06036
 23 Cu    0.00199   -0.00180   -0.00404
 24 Cu    0.00039   -0.00524   -0.00577
 25 Cu    0.00175   -0.01225    0.01046
 26 Cu    0.00054   -0.00273   -0.00497
 27 Cu    0.00305   -0.00804   -0.01028
 28 Cu    0.00153   -0.01998   -0.01890
 29 Cu    0.00682   -0.01756   -0.00678
 30 Cu   -0.00747    0.00086    0.05022
 31 Cu    0.00142   -0.00070    0.03883
 32 Cu    0.00388   -0.00789   -0.06931
 33 Cu    0.01068   -0.02218   -0.08856
 34 Cu    0.00070   -0.00459   -0.00890
 35 Cu    0.00288    0.00131   -0.01107
 36 Cu    0.01556   -0.00217   -0.01398
 37 Cu    0.02501   -0.02911   -0.05095
 38 Cu    0.00443    0.00410    0.04430
 39 Cu    0.01188    0.00151    0.05087
 40 Cu   -0.00539   -0.00985   -0.04879
 41 Cu    0.01355   -0.01711   -0.05443
 42 Cu    0.00617   -0.00671   -0.03108
 43 Cu    0.00046   -0.00107   -0.00053
 44 Cu    0.00426   -0.00429   -0.00826
 45 Cu    0.00508   -0.00997   -0.01329
 46 Cu    0.00505   -0.00426   -0.00940
 47 Cu    0.00780   -0.01547   -0.01954
 48 H     0.02627    0.05536    0.12159
 49 H    -0.21593    0.25869   -0.45317
 50 H     0.10479    0.05276    0.14813
 51 H    -0.01972    0.01074    0.00008
 52 H    -0.00528    0.00177    0.01017
 53 H    -0.02167   -0.03002    0.04097
 54 H    -0.01051   -0.01181    0.01531
 55 H    -0.05784   -0.02847   -0.00783
 56 H    -0.03319   -0.02602    0.01272
 57 H     0.00913   -0.01423    0.00268
 58 H     0.00142   -0.00465    0.01557
 59 H    -0.00196   -0.00273    0.01301
 60 H    -0.01647   -0.01101   -0.00361
 61 H    -0.00185   -0.00499    0.01417
 62 H     0.01240   -0.01078    0.00530
 63 H    -0.01543    0.00965    0.01738
 64 H    -0.00372   -0.00376    0.00749
 65 H    -0.00104   -0.00177    0.00282
 66 O     0.08369    0.12289    0.30639
 67 O    -0.00753    0.02525   -0.00756
 68 O     0.02775   -0.01609   -0.01579
 69 O    -0.09696    0.04664    0.05719
 70 O     0.00568   -0.00821   -0.00324
 71 O     0.00095   -0.02118   -0.01919
 72 O    -0.00475    0.00246   -0.00002
 73 O     0.00367    0.00166    0.00307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155664    1.468569   14.198880    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446163    3.682190   14.186035    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743258    1.466221   14.198848    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027264    3.682263   14.205565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318501    4.376314   16.364680    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022381    2.177167   16.331891    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732018    4.413885   16.272349    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461728    2.178877   16.289984    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735524    5.917558   14.193615    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020656    8.134692   14.194643    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302652    5.894994   14.211626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583493    8.142834   14.185691    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590423    6.634669   16.277389    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298806    8.842899   16.302919    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023817    6.625468   16.310635    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304269    1.457143   14.198287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586258    3.686949   14.182582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171041    4.412096   16.264684    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588661    2.183889   16.315677    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163225    5.913508   14.188209    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449711    8.136275   14.181403    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730383    8.857087   16.274981    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446041    6.635114   16.297886    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162302    8.854568   16.259844    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351196    1.812304   19.581839    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177051    2.757822   17.738125    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622074    2.488133   19.955741    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027603    4.576673   19.660854    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198306    4.432916   18.590504    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754024    3.997039   19.626878    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400234    4.935851   18.525719    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804634    1.483566   20.284852    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716860    3.063689   20.317754    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360877    6.180442   19.671020    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354782    7.077135   18.565926    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095527    6.815857   20.106443    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034629    9.012507   19.667761    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199259    8.953055   18.581073    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801923    8.470549   19.701397    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390319    9.315615   18.521537    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665386    5.877938   20.064349    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594844    7.604710   20.072329    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547445    2.671437   19.523728    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042062    4.511652   19.582146    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363113    0.388948   19.530519    ( 0.0000,  0.0000,  0.0000)
  69 O      5.256160    2.291831   20.656396    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486781    7.022390   19.567647    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047104    8.907030   19.576889    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333209    4.852557   19.528895    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097687    6.750848   20.450210    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  00:59:18  -6.80   +inf  -269.712590    2             
iter:   2  01:00:24  -6.61  -4.29  -269.712503    2             
iter:   3  01:01:31  -7.48  -4.39  -269.712483    2             

Converged after 3 iterations.

Dipole moment: (44.925531, -5.107947, 0.179059) |e|*Ang

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

Kinetic:       -613.814224
Potential:     +459.803423
External:        +0.000000
XC:            -126.421605
Entropy (-ST):   -0.521806
Local:          +10.980826
--------------------------
Free energy:   -269.973386
Extrapolated:  -269.712483

Fermi level: -2.17837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44945    0.23442
  0   296     -2.41205    0.22797
  0   297     -2.26396    0.17545
  0   298     -1.91848    0.01730

  1   295     -2.50984    0.24123
  1   296     -2.47053    0.23723
  1   297     -2.36315    0.21597
  1   298     -2.27717    0.18217



Forces in eV/Ang:
  0 Cu    0.00322   -0.00904    0.02985
  1 Cu    0.00207   -0.00165    0.05171
  2 Cu    0.00598    0.00102    0.04410
  3 Cu   -0.00321    0.00095    0.04236
  4 Cu    0.01323   -0.00761   -0.02124
  5 Cu   -0.00610    0.00563    0.00405
  6 Cu   -0.02329   -0.02216   -0.04499
  7 Cu    0.00463   -0.02143   -0.03817
  8 Cu   -0.00010   -0.00091    0.00090
  9 Cu    0.00051   -0.00192   -0.00309
 10 Cu    0.00871   -0.00056   -0.00320
 11 Cu    0.00638   -0.00212    0.00471
 12 Cu    0.02474   -0.04266    0.04918
 13 Cu    0.00809   -0.01261    0.00437
 14 Cu    0.00719   -0.00393   -0.01100
 15 Cu    0.02359   -0.00780   -0.01582
 16 Cu   -0.00496    0.00240    0.05193
 17 Cu    0.00381   -0.00225    0.03945
 18 Cu    0.00285    0.01216    0.02731
 19 Cu   -0.01411    0.00047    0.04598
 20 Cu   -0.01040   -0.04175   -0.00241
 21 Cu    0.00809   -0.01827   -0.00754
 22 Cu   -0.01366    0.00615   -0.06000
 23 Cu    0.00187   -0.00276   -0.00365
 24 Cu    0.00047   -0.00471   -0.00518
 25 Cu    0.00176   -0.01300    0.01071
 26 Cu    0.00061   -0.00220   -0.00466
 27 Cu    0.00243   -0.00768   -0.00787
 28 Cu    0.00080   -0.01945   -0.01649
 29 Cu    0.00672   -0.01749   -0.00384
 30 Cu   -0.00738    0.00155    0.05100
 31 Cu    0.00152   -0.00019    0.03954
 32 Cu    0.00389   -0.00699   -0.06885
 33 Cu    0.01072   -0.02207   -0.08806
 34 Cu    0.00059   -0.00381   -0.00851
 35 Cu    0.00271    0.00088   -0.01130
 36 Cu    0.01533   -0.00211   -0.01388
 37 Cu    0.02394   -0.02960   -0.05166
 38 Cu    0.00447    0.00342    0.04493
 39 Cu    0.01178    0.00094    0.05155
 40 Cu   -0.00545   -0.00991   -0.04824
 41 Cu    0.01343   -0.01723   -0.05398
 42 Cu    0.00618   -0.00771   -0.03061
 43 Cu    0.00056   -0.00173   -0.00051
 44 Cu    0.00411   -0.00389   -0.00792
 45 Cu    0.00567   -0.00945   -0.00954
 46 Cu    0.00572   -0.00361   -0.00771
 47 Cu    0.00803   -0.01541   -0.01724
 48 H     0.02386    0.05968    0.12102
 49 H    -0.21614    0.25882   -0.45337
 50 H     0.10185    0.05359    0.14914
 51 H    -0.01812    0.01069   -0.00028
 52 H    -0.00474    0.00160    0.00906
 53 H    -0.02151   -0.02925    0.04083
 54 H    -0.01035   -0.01144    0.01456
 55 H    -0.05180   -0.01647   -0.00327
 56 H    -0.03929   -0.01544    0.00862
 57 H     0.00890   -0.01398    0.00224
 58 H     0.00117   -0.00463    0.01417
 59 H    -0.00139   -0.00271    0.01244
 60 H    -0.01429   -0.01126   -0.00461
 61 H    -0.00110   -0.00489    0.00991
 62 H     0.01325   -0.00973    0.00441
 63 H    -0.01505    0.00949    0.01322
 64 H    -0.00342   -0.00384    0.00722
 65 H    -0.00072   -0.00183    0.00231
 66 O     0.08549    0.12043    0.30666
 67 O    -0.00740    0.02550   -0.00882
 68 O     0.02783   -0.01680   -0.01541
 69 O    -0.09570    0.04021    0.05399
 70 O     0.00571   -0.00802   -0.00415
 71 O     0.00054   -0.01984   -0.01884
 72 O    -0.00449    0.00231   -0.00080
 73 O     0.00369    0.00197    0.00225

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155663    1.468568   14.198876    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446165    3.682190   14.186036    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743256    1.466223   14.198841    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.027263    3.682263   14.205565    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.318492    4.376308   16.364683    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022383    2.177166   16.331886    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732023    4.413884   16.272350    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461733    2.178874   16.289981    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735523    5.917553   14.193614    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020658    8.134692   14.194640    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302653    5.894991   14.211626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583495    8.142833   14.185687    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590423    6.634669   16.277391    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298806    8.842904   16.302921    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023818    6.625461   16.310639    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304273    1.457143   14.198287    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586259    3.686947   14.182579    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171045    4.412096   16.264683    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588646    2.183887   16.315688    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163228    5.913504   14.188211    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449709    8.136272   14.181400    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730386    8.857084   16.274987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446043    6.635108   16.297887    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162300    8.854566   16.259845    ( 0.0000,  0.0000,  0.0000)
  48 H      0.351284    1.812218   19.581819    ( 0.0000,  0.0000,  0.0000)
  49 H      7.177113    2.757857   17.738140    ( 0.0000,  0.0000,  0.0000)
  50 H      6.622112    2.488132   19.955704    ( 0.0000,  0.0000,  0.0000)
  51 H      3.027590    4.576636   19.660859    ( 0.0000,  0.0000,  0.0000)
  52 H      4.198312    4.432881   18.590524    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754039    3.997050   19.626874    ( 0.0000,  0.0000,  0.0000)
  54 H      1.400259    4.935879   18.525732    ( 0.0000,  0.0000,  0.0000)
  55 H      4.804583    1.483392   20.284774    ( 0.0000,  0.0000,  0.0000)
  56 H      4.716969    3.063575   20.317811    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360877    6.180454   19.671025    ( 0.0000,  0.0000,  0.0000)
  58 H      7.354785    7.077142   18.565957    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095528    6.815861   20.106442    ( 0.0000,  0.0000,  0.0000)
  60 H      3.034604    9.012510   19.667764    ( 0.0000,  0.0000,  0.0000)
  61 H      4.199263    8.953056   18.581147    ( 0.0000,  0.0000,  0.0000)
  62 H      0.801920    8.470536   19.701409    ( 0.0000,  0.0000,  0.0000)
  63 H      1.390340    9.315601   18.521606    ( 0.0000,  0.0000,  0.0000)
  64 H      4.665375    5.877929   20.064346    ( 0.0000,  0.0000,  0.0000)
  65 H      4.594841    7.604692   20.072313    ( 0.0000,  0.0000,  0.0000)
  66 O      7.547360    2.671544   19.523725    ( 0.0000,  0.0000,  0.0000)
  67 O      4.042110    4.511679   19.582113    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363117    0.388988   19.530417    ( 0.0000,  0.0000,  0.0000)
  69 O      5.256148    2.292237   20.656474    ( 0.0000,  0.0000,  0.0000)
  70 O      7.486772    7.022386   19.567601    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047167    8.907009   19.576792    ( 0.0000,  0.0000,  0.0000)
  72 O      1.333215    4.852584   19.528868    ( 0.0000,  0.0000,  0.0000)
  73 O      5.097721    6.750869   20.450206    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  01:06:29  -6.28   +inf  -269.712518    2             
iter:   2  01:07:35  -6.42  -4.16  -269.712551    2             
iter:   3  01:08:41  -7.15  -4.33  -269.712447    2             
iter:   4  01:09:47  -7.27  -4.76  -269.712458    2             
iter:   5  01:10:52  -7.83  -5.09  -269.712465    2             

Converged after 5 iterations.

Dipole moment: (44.928028, -5.105439, 0.178965) |e|*Ang

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

Kinetic:       -613.789500
Potential:     +459.782250
External:        +0.000000
XC:            -126.425031
Entropy (-ST):   -0.521809
Local:          +10.980721
--------------------------
Free energy:   -269.973369
Extrapolated:  -269.712465

Fermi level: -2.17838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44947    0.23442
  0   296     -2.41207    0.22797
  0   297     -2.26398    0.17546
  0   298     -1.91848    0.01730

  1   295     -2.50986    0.24123
  1   296     -2.47056    0.23723
  1   297     -2.36319    0.21598
  1   298     -2.27718    0.18217



Forces in eV/Ang:
  0 Cu    0.00321   -0.00938    0.02975
  1 Cu    0.00207   -0.00193    0.05166
  2 Cu    0.00605    0.00069    0.04392
  3 Cu   -0.00324    0.00066    0.04227
  4 Cu    0.01331   -0.00771   -0.02127
  5 Cu   -0.00597    0.00513    0.00412
  6 Cu   -0.02328   -0.02207   -0.04494
  7 Cu    0.00449   -0.02196   -0.03795
  8 Cu    0.00007   -0.00126    0.00156
  9 Cu    0.00036   -0.00186   -0.00246
 10 Cu    0.00859   -0.00129   -0.00289
 11 Cu    0.00652   -0.00179    0.00479
 12 Cu    0.02569   -0.04219    0.04840
 13 Cu    0.00797   -0.01285    0.00397
 14 Cu    0.00605   -0.00367   -0.01115
 15 Cu    0.02257   -0.00729   -0.01553
 16 Cu   -0.00489    0.00270    0.05197
 17 Cu    0.00381   -0.00204    0.03936
 18 Cu    0.00286    0.01248    0.02725
 19 Cu   -0.01413    0.00076    0.04593
 20 Cu   -0.01055   -0.04186   -0.00226
 21 Cu    0.00824   -0.01774   -0.00736
 22 Cu   -0.01379    0.00658   -0.05982
 23 Cu    0.00211   -0.00206   -0.00335
 24 Cu    0.00031   -0.00508   -0.00490
 25 Cu    0.00171   -0.01241    0.01099
 26 Cu    0.00047   -0.00263   -0.00427
 27 Cu    0.00277   -0.00785   -0.00893
 28 Cu    0.00134   -0.01973   -0.01721
 29 Cu    0.00673   -0.01727   -0.00523
 30 Cu   -0.00744    0.00123    0.05081
 31 Cu    0.00155   -0.00039    0.03943
 32 Cu    0.00389   -0.00738   -0.06885
 33 Cu    0.01064   -0.02208   -0.08807
 34 Cu    0.00053   -0.00430   -0.00819
 35 Cu    0.00275    0.00114   -0.01062
 36 Cu    0.01551   -0.00235   -0.01320
 37 Cu    0.02506   -0.02961   -0.05051
 38 Cu    0.00439    0.00371    0.04488
 39 Cu    0.01180    0.00126    0.05133
 40 Cu   -0.00538   -0.00996   -0.04826
 41 Cu    0.01352   -0.01714   -0.05375
 42 Cu    0.00617   -0.00717   -0.03065
 43 Cu    0.00035   -0.00130   -0.00007
 44 Cu    0.00441   -0.00399   -0.00744
 45 Cu    0.00526   -0.00978   -0.01175
 46 Cu    0.00540   -0.00386   -0.00814
 47 Cu    0.00781   -0.01536   -0.01827
 48 H     0.01837    0.06896    0.12046
 49 H    -0.21590    0.25871   -0.45293
 50 H     0.10016    0.05371    0.15031
 51 H    -0.01584    0.01082   -0.00047
 52 H    -0.00469    0.00170    0.00746
 53 H    -0.02161   -0.02919    0.04084
 54 H    -0.01027   -0.01155    0.01315
 55 H    -0.04158    0.00179    0.00570
 56 H    -0.04897   -0.00252    0.00283
 57 H     0.00919   -0.01437    0.00226
 58 H     0.00085   -0.00452    0.01120
 59 H    -0.00113   -0.00254    0.01246
 60 H    -0.01138   -0.01114   -0.00460
 61 H     0.00006   -0.00439    0.00325
 62 H     0.01415   -0.00792    0.00416
 63 H    -0.01514    0.00982    0.00669
 64 H    -0.00313   -0.00347    0.00758
 65 H    -0.00001   -0.00218    0.00281
 66 O     0.09683    0.10945    0.30375
 67 O    -0.01268    0.02747   -0.00608
 68 O     0.02609   -0.01916   -0.00483
 69 O    -0.09734   -0.00807    0.05250
 70 O     0.00691   -0.00731    0.00060
 71 O    -0.00519   -0.01840   -0.00726
 72 O    -0.00433    0.00188    0.00183
 73 O     0.00160    0.00132    0.00298

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   774.520   774.514   0.8% |
 Symmetrize density:                         0.006     0.006   0.0% |
Forces:                                   4682.503  4682.503   4.6% |-|
Hamiltonian:                               482.502     1.963   0.0% |
 Atomic:                                    72.142     2.914   0.0% |
  XC Correction:                            69.228    69.228   0.1% |
 Calculate atomic Hamiltonians:            296.678   296.678   0.3% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    1.128     1.128   0.0% |
 XC 3D grid:                               110.575   110.575   0.1% |
LCAO initialization:                        84.649     0.164   0.0% |
 LCAO eigensolver:                           7.435     0.002   0.0% |
  Calculate projections:                     0.095     0.095   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.371     0.371   0.0% |
  Potential matrix:                          6.814     6.814   0.0% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              73.355    73.355   0.1% |
 Set positions (LCAO WFS):                   3.696     0.795   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.323     2.323   0.0% |
  ST tci:                                    0.399     0.399   0.0% |
  mktci:                                     0.175     0.175   0.0% |
PWDescriptor:                                0.099     0.099   0.0% |
Redistribute:                                2.843     2.843   0.0% |
SCF-cycle:                               82254.641     2.201   0.0% |
 Davidson:                               73349.870 22319.723  22.0% |--------|
  Apply H:                                5865.266  5732.395   5.6% |-|
   HMM T:                                  132.871   132.871   0.1% |
  Subspace diag:                         11673.189     0.643   0.0% |
   calc_h_matrix:                         7815.232  1903.499   1.9% ||
    Apply H:                              5911.733  5776.700   5.7% |-|
     HMM T:                                135.034   135.034   0.1% |
   diagonalize:                            139.347   139.347   0.1% |
   rotate_psi:                            3717.967  3717.967   3.7% ||
  calc. matrices:                        24289.625 12728.175  12.5% |----|
   Apply H:                              11561.450 11299.591  11.1% |---|
    HMM T:                                 261.859   261.859   0.3% |
  diagonalize:                            1891.135  1891.135   1.9% ||
  rotate_psi:                             7310.933  7310.933   7.2% |--|
 Density:                                 4788.334     0.043   0.0% |
  Atomic density matrices:                  20.921    20.921   0.0% |
  Mix:                                    1899.491  1899.491   1.9% ||
  Multipole moments:                         1.451     1.451   0.0% |
  Pseudo density:                         2866.428  2866.378   2.8% ||
   Symmetrize density:                       0.050     0.050   0.0% |
 Hamiltonian:                             2949.683    12.066   0.0% |
  Atomic:                                  439.711    15.059   0.0% |
   XC Correction:                          424.652   424.652   0.4% |
  Calculate atomic Hamiltonians:          1813.246  1813.246   1.8% ||
  Communicate:                               0.090     0.090   0.0% |
  Poisson:                                   6.921     6.921   0.0% |
  XC 3D grid:                              677.649   677.649   0.7% |
 Orthonormalize:                          1164.554     0.113   0.0% |
  calc_s_matrix:                           138.308   138.308   0.1% |
  inverse-cholesky:                          7.126     7.126   0.0% |
  projections:                             758.373   758.373   0.7% |
  rotate_psi_s:                            260.634   260.634   0.3% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                   13387.960 13387.960  13.2% |----|
-------------------------------------------------------------------
Total:                                             101669.718 100.0%

Date: Fri Aug 27 01:11:20 2021
