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

User:   hhkri@x020.nifl.fysik.dtu.dk
Date:   Wed Aug 25 08:53:48 2021
Arch:   x86_64
Pid:    782
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  48

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

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

Initialize ...

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

  Using partial waves for Cu as LCAO basis

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

  Using partial waves for H as LCAO basis

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

  Using partial waves for O as LCAO basis

Reference energy: -2177581.329703

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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

Symmetries present (total): 1

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

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

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

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

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

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

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

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 266.32 MiB
  Calculator: 770.79 MiB
    Density: 33.21 MiB
      Arrays: 12.00 MiB
      Localized functions: 16.60 MiB
      Mixer: 4.61 MiB
    Hamiltonian: 8.29 MiB
      Arrays: 7.84 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.45 MiB
    Wavefunctions: 729.28 MiB
      Arrays psit_nG: 343.81 MiB
      Eigensolver: 368.47 MiB
      Projections: 0.97 MiB
      Projectors: 1.83 MiB
      PW-descriptor: 14.20 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.163670    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448837    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734003    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019170    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304336    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.019170    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734003    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448837    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734003    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019170    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304336    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589503    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589503    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304336    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019170    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304336    1.483983   14.197336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589503    3.709956   14.197336    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.163670    4.451948   16.296005    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589503    2.225974   16.296005    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163670    5.935930   14.197336    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448837    8.161904   14.197336    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734003    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448837    6.677921   16.296005    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163670    8.903895   16.296005    ( 0.0000,  0.0000,  0.0000)
  48 H      0.162999    1.564828   19.719260    ( 0.0000,  0.0000,  0.0000)
  49 H      6.465410    2.860763   17.365024    ( 0.0000,  0.0000,  0.0000)
  50 H      6.341878    2.287268   19.889076    ( 0.0000,  0.0000,  0.0000)
  51 H      3.227918    4.589366   19.856311    ( 0.0000,  0.0000,  0.0000)
  52 H      4.107896    4.542283   18.631409    ( 0.0000,  0.0000,  0.0000)
  53 H      0.682033    4.050993   19.830150    ( 0.0000,  0.0000,  0.0000)
  54 H      1.236853    4.803544   18.662802    ( 0.0000,  0.0000,  0.0000)
  55 H      4.796296    1.548411   20.011123    ( 0.0000,  0.0000,  0.0000)
  56 H      4.803417    3.043179   20.021790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.163389    6.015165   19.718701    ( 0.0000,  0.0000,  0.0000)
  58 H      7.385188    6.866060   18.510411    ( 0.0000,  0.0000,  0.0000)
  59 H      6.345288    6.738830   19.887777    ( 0.0000,  0.0000,  0.0000)
  60 H      3.227370    9.043239   19.856120    ( 0.0000,  0.0000,  0.0000)
  61 H      4.107640    8.995623   18.631522    ( 0.0000,  0.0000,  0.0000)
  62 H      0.683709    8.503284   19.830566    ( 0.0000,  0.0000,  0.0000)
  63 H      1.237454    9.256124   18.663078    ( 0.0000,  0.0000,  0.0000)
  64 H      4.796883    6.000730   20.011446    ( 0.0000,  0.0000,  0.0000)
  65 H      4.803813    7.494659   20.022118    ( 0.0000,  0.0000,  0.0000)
  66 O      7.379499    2.341082   19.549775    ( 0.0000,  0.0000,  0.0000)
  67 O      4.103459    4.554961   19.644293    ( 0.0000,  0.0000,  0.0000)
  68 O      1.108373    0.373670   19.662648    ( 0.0000,  0.0000,  0.0000)
  69 O      5.259445    2.294517   20.292955    ( 0.0000,  0.0000,  0.0000)
  70 O      7.380413    6.792417   19.549353    ( 0.0000,  0.0000,  0.0000)
  71 O      4.103028    9.009060   19.644400    ( 0.0000,  0.0000,  0.0000)
  72 O      1.106969    4.825203   19.662404    ( 0.0000,  0.0000,  0.0000)
  73 O      5.260069    6.746416   20.293162    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:54:55  +0.61   +inf  -317.015279    3             
iter:   2  08:55:13  -1.43  -1.12  -304.699334    37            
iter:   3  08:55:31  -0.75  -1.16  -366.328273    35            
iter:   4  08:55:49  -0.33  -1.06  -328.397003    37            
iter:   5  08:56:07  -1.71  -1.37  -290.177885    35            
iter:   6  08:56:25  -2.05  -1.53  -279.323986    4             
iter:   7  08:56:44  -1.59  -1.60  -271.453900    4             
iter:   8  08:57:02  -2.82  -1.64  -269.386002    4             
iter:   9  08:57:20  -1.49  -1.74  -267.699008    35            
iter:  10  08:57:38  -2.35  -1.80  -267.862559    4             
iter:  11  08:57:56  -1.80  -1.83  -270.705535    3             
iter:  12  08:58:14  -2.15  -1.76  -266.886789    4             
iter:  13  08:58:33  -2.82  -2.44  -266.342917    3             
iter:  14  08:58:51  -2.54  -2.53  -266.340217    3             
iter:  15  08:59:09  -3.94  -2.54  -266.328938    3             
iter:  16  08:59:27  -3.00  -2.51  -266.273825    3             
iter:  17  08:59:45  -4.48  -2.71  -266.235419    3             
iter:  18  09:00:03  -4.06  -2.94  -266.219348    2             
iter:  19  09:00:22  -4.82  -3.32  -266.221993    3             
iter:  20  09:00:40  -5.78  -3.24  -266.220720    3             
iter:  21  09:00:58  -5.03  -3.33  -266.225832    3             
iter:  22  09:01:16  -5.50  -3.17  -266.221835    3             
iter:  23  09:01:34  -5.41  -3.32  -266.219696    2             
iter:  24  09:01:52  -5.30  -3.51  -266.219274    3             
iter:  25  09:02:11  -5.52  -3.71  -266.219942    2             
iter:  26  09:02:29  -5.68  -3.78  -266.219258    3             
iter:  27  09:02:47  -6.52  -4.08  -266.219143    2             
iter:  28  09:03:05  -6.73  -4.46  -266.219106    2             
iter:  29  09:03:24  -7.22  -4.58  -266.219123    2             
iter:  30  09:03:42  -7.60  -4.68  -266.219106    2             

Converged after 30 iterations.

Dipole moment: (39.373073, -19.881711, 0.201943) |e|*Ang

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

Kinetic:       -552.730950
Potential:     +417.203039
External:        +0.000000
XC:            -141.297432
Entropy (-ST):   -0.519538
Local:          +10.866007
--------------------------
Free energy:   -266.478875
Extrapolated:  -266.219106

Fermi level: -2.17852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.43915    0.23282
  0   296     -2.40698    0.22690
  0   297     -2.27108    0.17905
  0   298     -1.93233    0.01964

  1   295     -2.49330    0.23971
  1   296     -2.45547    0.23525
  1   297     -2.35624    0.21384
  1   298     -2.28184    0.18439


No gap

Forces in eV/Ang:
  0 Cu    0.00139    0.00062    0.03574
  1 Cu   -0.00633   -0.00294    0.04899
  2 Cu    0.00134   -0.00526    0.03868
  3 Cu    0.00532   -0.00161    0.03021
  4 Cu   -0.00755    0.00700   -0.03352
  5 Cu   -0.00179    0.00426    0.03180
  6 Cu    0.00064   -0.00027   -0.01373
  7 Cu   -0.00148    0.00014   -0.04420
  8 Cu   -0.07283    0.02693    0.07191
  9 Cu   -0.01149   -0.02299    0.00227
 10 Cu    0.07782    0.03688    0.03199
 11 Cu   -0.04019    0.01571   -0.12617
 12 Cu    0.00809   -0.18647    0.33455
 13 Cu    0.17101    0.08255    0.32985
 14 Cu   -0.12576    0.05683   -0.08548
 15 Cu    0.04881   -0.02428   -0.03733
 16 Cu   -0.00085    0.00308    0.04796
 17 Cu    0.01103   -0.00185    0.03956
 18 Cu    0.00573    0.00232    0.03116
 19 Cu   -0.00698   -0.00111    0.03572
 20 Cu   -0.00272   -0.00144   -0.00611
 21 Cu   -0.00431    0.00958   -0.04842
 22 Cu    0.00119    0.00696   -0.04204
 23 Cu    0.00963    0.01373   -0.00202
 24 Cu   -0.00349    0.02887   -0.01475
 25 Cu   -0.00330   -0.06886    0.03319
 26 Cu    0.00149    0.04275   -0.03070
 27 Cu    0.01120    0.00867   -0.04238
 28 Cu   -0.01243   -0.18088   -0.00826
 29 Cu    0.02038   -0.00906    0.02997
 30 Cu   -0.00110    0.00267    0.04739
 31 Cu    0.00207   -0.00067    0.04375
 32 Cu    0.00489    0.00600   -0.05288
 33 Cu    0.00745    0.00186   -0.04268
 34 Cu    0.00009   -0.06551   -0.12931
 35 Cu    0.04906    0.02194   -0.12890
 36 Cu    0.13213    0.09815   -0.10791
 37 Cu    0.07004   -0.03021    0.29910
 38 Cu   -0.00257    0.00654    0.04165
 39 Cu   -0.00305    0.00425    0.05813
 40 Cu   -0.00308    0.00642   -0.01252
 41 Cu    0.00723    0.00321   -0.02145
 42 Cu    0.00429    0.00612   -0.00103
 43 Cu   -0.00312   -0.00273   -0.02936
 44 Cu    0.00095   -0.06321   -0.05292
 45 Cu   -0.02323   -0.00933   -0.06564
 46 Cu   -0.02143   -0.00479    0.07742
 47 Cu    0.02449   -0.07153   -0.09534
 48 H     1.19880   -1.90718    0.60985
 49 H    -0.37006    0.21091   -0.50617
 50 H     2.23011   -0.07413   -0.56060
 51 H    -5.34915    0.17145    1.28642
 52 H     0.00378   -0.00993    0.20816
 53 H    -3.00972   -5.63987    1.03705
 54 H     0.00450   -0.08344    0.17969
 55 H    -2.03797   -3.30962   -1.06430
 56 H    -2.13053    3.55398   -1.07662
 57 H     2.45163   -3.64673    0.87775
 58 H    -0.07044    0.03450    0.48485
 59 H    -0.77998    0.00979    0.30377
 60 H    -5.39599    0.23466    1.28565
 61 H     0.00319    0.02317    0.19750
 62 H    -2.50829   -4.67840    1.08133
 63 H    -0.08113    0.10093    0.27037
 64 H    -2.24990   -3.75545   -1.14497
 65 H    -2.31448    3.98578   -1.15159
 66 O    -0.29192    3.76059   -1.04094
 67 O     4.62177   -0.15386   -2.05217
 68 O     3.78929    3.38938   -1.47011
 69 O     0.94382   -0.01824    3.68643
 70 O     0.25706    4.26641   -2.38386
 71 O     4.64911   -0.56490   -2.05119
 72 O     3.37717    4.71512   -1.44878
 73 O     2.66953   -0.06389    3.28931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.161421    1.484814   14.199557    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448482    3.709246   14.197407    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736407    1.485121   14.198324    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017929    3.710441   14.193440    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304586    4.446189   16.306336    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024451    2.228523   16.306191    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.730120    4.453703   16.293365    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450344    2.225224   16.294852    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734301    5.936354   14.197274    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019062    8.162795   14.196881    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304234    5.933804   14.198361    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589549    8.163224   14.196388    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589849    6.678189   16.294696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303953    8.898309   16.295750    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019799    6.677642   16.296930    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304339    1.481960   14.193343    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591018    3.710634   14.193356    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167751    4.454979   16.292672    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591666    2.225041   16.305242    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163574    5.935846   14.196430    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448866    8.159952   14.195702    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733286    8.903607   16.293978    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448175    6.677773   16.298396    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164426    8.901686   16.293060    ( 0.0000,  0.0000,  0.0000)
  48 H      0.200021    1.505930   19.738093    ( 0.0000,  0.0000,  0.0000)
  49 H      6.453982    2.867276   17.349393    ( 0.0000,  0.0000,  0.0000)
  50 H      6.410748    2.284979   19.871764    ( 0.0000,  0.0000,  0.0000)
  51 H      3.062726    4.594661   19.896039    ( 0.0000,  0.0000,  0.0000)
  52 H      4.108012    4.541976   18.637837    ( 0.0000,  0.0000,  0.0000)
  53 H      0.589087    3.876822   19.862176    ( 0.0000,  0.0000,  0.0000)
  54 H      1.236992    4.800967   18.668351    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733360    1.446204   19.978255    ( 0.0000,  0.0000,  0.0000)
  56 H      4.737622    3.152933   19.988542    ( 0.0000,  0.0000,  0.0000)
  57 H      0.239100    5.902547   19.745808    ( 0.0000,  0.0000,  0.0000)
  58 H      7.383012    6.867125   18.525384    ( 0.0000,  0.0000,  0.0000)
  59 H      6.321201    6.739132   19.897158    ( 0.0000,  0.0000,  0.0000)
  60 H      3.060731    9.050486   19.895824    ( 0.0000,  0.0000,  0.0000)
  61 H      4.107738    8.996339   18.637621    ( 0.0000,  0.0000,  0.0000)
  62 H      0.606248    8.358806   19.863960    ( 0.0000,  0.0000,  0.0000)
  63 H      1.234948    9.259241   18.671427    ( 0.0000,  0.0000,  0.0000)
  64 H      4.727402    5.884755   19.976087    ( 0.0000,  0.0000,  0.0000)
  65 H      4.732337    7.617748   19.986554    ( 0.0000,  0.0000,  0.0000)
  66 O      7.370484    2.457217   19.517629    ( 0.0000,  0.0000,  0.0000)
  67 O      4.246188    4.550209   19.580918    ( 0.0000,  0.0000,  0.0000)
  68 O      1.225394    0.478341   19.617248    ( 0.0000,  0.0000,  0.0000)
  69 O      5.288592    2.293954   20.406799    ( 0.0000,  0.0000,  0.0000)
  70 O      7.388351    6.924172   19.475735    ( 0.0000,  0.0000,  0.0000)
  71 O      4.246602    8.991615   19.581055    ( 0.0000,  0.0000,  0.0000)
  72 O      1.211263    4.970816   19.617662    ( 0.0000,  0.0000,  0.0000)
  73 O      5.342510    6.744443   20.394742    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:04:13  +1.39   +inf  -1547.351122    38            
iter:   2  09:04:32  +2.51  -0.51  -11417.642709    42            
iter:   3  09:04:50  +1.39  -0.19  -3814.386578    34            
iter:   4  09:05:08  +0.65  -0.32  -2032.882880    39            
iter:   5  09:05:26  +0.79  -0.35  -1326.990801    3             
iter:   6  09:05:44  +0.19  -0.45  -3196.038866    3             
iter:   7  09:06:02  +2.11  -0.32  -754.214122    41            
iter:   8  09:06:21  +1.86  -0.53  -597.027280    38            
iter:   9  09:06:39  +1.02  -0.78  -444.933836    37            
iter:  10  09:06:57  +0.59  -1.08  -442.486464    37            
iter:  11  09:07:15  -0.40  -1.03  -381.205714    39            
iter:  12  09:07:33  -0.63  -1.18  -543.202084    39            
iter:  13  09:07:51  -0.50  -0.86  -710.855419    37            
iter:  14  09:08:10  -1.25  -0.75  -489.553232    39            
iter:  15  09:08:28  -1.16  -0.92  -372.577336    34            
iter:  16  09:08:46  -0.73  -1.18  -322.017529    36            
iter:  17  09:09:04  -1.51  -1.43  -299.340781    37            
iter:  18  09:09:22  -1.13  -1.58  -277.506446    38            
iter:  19  09:09:40  -2.51  -1.76  -275.657622    4             
iter:  20  09:09:59  -1.68  -1.81  -272.790085    37            
iter:  21  09:10:17  -1.84  -1.74  -269.729337    4             
iter:  22  09:10:35  -2.56  -1.88  -269.113872    34            
iter:  23  09:10:53  -2.29  -1.96  -266.639625    33            
iter:  24  09:11:11  -2.36  -2.13  -265.879616    36            
iter:  25  09:11:30  -3.36  -2.23  -265.554676    34            
iter:  26  09:11:48  -3.09  -2.31  -265.457728    35            
iter:  27  09:12:06  -3.01  -2.42  -265.192547    33            
iter:  28  09:12:24  -3.82  -2.63  -265.132112    4             
iter:  29  09:12:42  -4.03  -2.73  -265.104877    4             
iter:  30  09:13:00  -4.14  -2.84  -265.100415    4             
iter:  31  09:13:19  -3.84  -2.92  -265.080501    4             
iter:  32  09:13:37  -4.66  -3.02  -265.082559    4             
iter:  33  09:13:55  -4.31  -3.09  -265.082086    3             
iter:  34  09:14:13  -5.22  -3.24  -265.078982    3             
iter:  35  09:14:31  -4.47  -3.31  -265.079133    3             
iter:  36  09:14:50  -4.91  -3.52  -265.078412    3             
iter:  37  09:15:08  -5.69  -3.79  -265.077582    2             
iter:  38  09:15:26  -5.51  -3.87  -265.077339    3             
iter:  39  09:15:44  -5.81  -3.97  -265.077300    3             
iter:  40  09:16:02  -6.66  -4.13  -265.077256    2             
iter:  41  09:16:20  -6.72  -4.18  -265.077292    3             
iter:  42  09:16:38  -6.92  -4.27  -265.077357    3             
iter:  43  09:16:57  -7.43  -4.47  -265.077337    3             

Converged after 43 iterations.

Dipole moment: (38.606311, -16.634304, 0.141942) |e|*Ang

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

Kinetic:       -623.477994
Potential:     +469.065419
External:        +0.000000
XC:            -121.411503
Entropy (-ST):   -0.516793
Local:          +11.005138
--------------------------
Free energy:   -265.335733
Extrapolated:  -265.077337

Fermi level: -2.20792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.47436    0.23372
  0   296     -2.43344    0.22628
  0   297     -2.30261    0.18013
  0   298     -1.96542    0.02032

  1   295     -2.52387    0.23982
  1   296     -2.48752    0.23562
  1   297     -2.39500    0.21664
  1   298     -2.31401    0.18572


No gap

Forces in eV/Ang:
  0 Cu    0.00205   -0.00261    0.03621
  1 Cu   -0.00485   -0.00179    0.05130
  2 Cu    0.00029   -0.00586    0.03729
  3 Cu    0.00382   -0.00032    0.02861
  4 Cu   -0.01065    0.00437   -0.04222
  5 Cu   -0.00203    0.00715    0.03791
  6 Cu    0.00039   -0.00014   -0.02387
  7 Cu   -0.00624   -0.00163   -0.05222
  8 Cu   -0.05734    0.02907    0.05649
  9 Cu   -0.00709   -0.02295   -0.01418
 10 Cu    0.06891    0.03245    0.03910
 11 Cu   -0.02359    0.00609   -0.08350
 12 Cu    0.02108   -0.13115    0.25618
 13 Cu    0.12801    0.05127    0.27123
 14 Cu   -0.10950    0.04184   -0.12217
 15 Cu    0.04885   -0.01639   -0.02353
 16 Cu   -0.00110    0.00307    0.04686
 17 Cu    0.01152   -0.00155    0.03709
 18 Cu    0.00611    0.00360    0.03309
 19 Cu   -0.00860   -0.00064    0.03770
 20 Cu   -0.00205   -0.00487   -0.00384
 21 Cu   -0.00358    0.01437   -0.05292
 22 Cu    0.00030    0.01275   -0.04824
 23 Cu    0.00629    0.01037   -0.00382
 24 Cu   -0.00330    0.01780   -0.01120
 25 Cu   -0.00473   -0.06526    0.05338
 26 Cu   -0.00027    0.02603   -0.02340
 27 Cu    0.01898   -0.03140   -0.20573
 28 Cu   -0.00514   -0.12941   -0.04676
 29 Cu    0.00674   -0.02506    0.01082
 30 Cu   -0.00091    0.00163    0.04699
 31 Cu    0.00269   -0.00050    0.04370
 32 Cu    0.00980    0.00442   -0.05710
 33 Cu    0.01092   -0.00185   -0.04958
 34 Cu   -0.00098   -0.03723   -0.08700
 35 Cu    0.02836    0.00686   -0.09025
 36 Cu    0.10401    0.06458   -0.12082
 37 Cu    0.09998   -0.04826    0.17876
 38 Cu   -0.00298    0.00597    0.04022
 39 Cu   -0.00090    0.00477    0.05794
 40 Cu   -0.00507    0.00519   -0.01826
 41 Cu    0.00848    0.00291   -0.02442
 42 Cu    0.00435    0.00701   -0.00177
 43 Cu    0.00077    0.00387   -0.02405
 44 Cu    0.00317   -0.04700   -0.04769
 45 Cu   -0.02780   -0.00678   -0.11021
 46 Cu   -0.00481    0.00829    0.05783
 47 Cu    0.02391   -0.05075   -0.11949
 48 H    -0.86082    2.83909   -0.62637
 49 H    -0.39753    0.21883   -0.48400
 50 H    -0.48905    0.54640    0.43584
 51 H     3.60877    0.01380   -1.11170
 52 H    -0.07727   -0.00010   -2.66815
 53 H     0.58173    1.16877   -0.77026
 54 H     0.15657   -0.00063   -2.01617
 55 H     1.45645    1.80678    1.24750
 56 H     1.61098   -1.95173    1.22728
 57 H     0.48152    1.23575   -0.79505
 58 H    -0.05198    0.10055   -2.61499
 59 H    -0.66180    0.43551    0.07303
 60 H     3.35173   -0.04423   -1.12988
 61 H    -0.07594   -0.03252   -2.62530
 62 H     1.82526    2.85526   -0.97809
 63 H     0.15657   -0.02663   -2.48710
 64 H     1.67595    1.29501    1.08119
 65 H     1.78359   -1.39427    1.03947
 66 O     4.40516   -0.39511   -0.06928
 67 O    -4.80099    0.44478    3.26179
 68 O    -1.06218   -4.52166    3.34018
 69 O    -4.61788   -0.00235   -0.89343
 70 O     3.20965   -0.56820    2.43026
 71 O    -4.65701   -0.43020    3.19797
 72 O    -1.60293   -3.23191    2.77543
 73 O    -5.05173   -0.03939   -0.62668

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.162824    1.484295   14.198172    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448703    3.709689   14.197363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734908    1.484411   14.197708    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018703    3.710139   14.195870    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304430    4.449781   16.299892    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021157    2.226933   16.299837    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.732542    4.452608   16.295011    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449404    2.225692   16.295571    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734115    5.936090   14.197313    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019129    8.162239   14.197165    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304298    5.935130   14.197722    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589520    8.162401   14.196980    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589633    6.678022   16.295512    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304192    8.901794   16.295909    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019407    6.677816   16.296353    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304337    1.483221   14.195834    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590073    3.710211   14.195839    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165205    4.453088   16.294751    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590317    2.225623   16.299480    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163634    5.935898   14.196995    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448848    8.161169   14.196722    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733733    8.903787   16.295242    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448588    6.677866   16.296904    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163955    8.903064   16.294897    ( 0.0000,  0.0000,  0.0000)
  48 H      0.176929    1.542667   19.726346    ( 0.0000,  0.0000,  0.0000)
  49 H      6.461110    2.863213   17.359143    ( 0.0000,  0.0000,  0.0000)
  50 H      6.367791    2.286407   19.882562    ( 0.0000,  0.0000,  0.0000)
  51 H      3.165763    4.591359   19.871259    ( 0.0000,  0.0000,  0.0000)
  52 H      4.107940    4.542167   18.633827    ( 0.0000,  0.0000,  0.0000)
  53 H      0.647061    3.985460   19.842200    ( 0.0000,  0.0000,  0.0000)
  54 H      1.236905    4.802574   18.664890    ( 0.0000,  0.0000,  0.0000)
  55 H      4.772616    1.509955   19.998756    ( 0.0000,  0.0000,  0.0000)
  56 H      4.778662    3.084475   20.009280    ( 0.0000,  0.0000,  0.0000)
  57 H      0.191876    5.972792   19.728900    ( 0.0000,  0.0000,  0.0000)
  58 H      7.384369    6.866461   18.516045    ( 0.0000,  0.0000,  0.0000)
  59 H      6.336225    6.738944   19.891307    ( 0.0000,  0.0000,  0.0000)
  60 H      3.164671    9.045966   19.871059    ( 0.0000,  0.0000,  0.0000)
  61 H      4.107677    8.995892   18.633817    ( 0.0000,  0.0000,  0.0000)
  62 H      0.654564    8.448923   19.843131    ( 0.0000,  0.0000,  0.0000)
  63 H      1.236511    9.257297   18.666219    ( 0.0000,  0.0000,  0.0000)
  64 H      4.770740    5.957094   19.998142    ( 0.0000,  0.0000,  0.0000)
  65 H      4.776920    7.540972   20.008737    ( 0.0000,  0.0000,  0.0000)
  66 O      7.376107    2.384779   19.537680    ( 0.0000,  0.0000,  0.0000)
  67 O      4.157162    4.553173   19.620448    ( 0.0000,  0.0000,  0.0000)
  68 O      1.152403    0.413053   19.645566    ( 0.0000,  0.0000,  0.0000)
  69 O      5.270412    2.294305   20.335790    ( 0.0000,  0.0000,  0.0000)
  70 O      7.383400    6.841991   19.521654    ( 0.0000,  0.0000,  0.0000)
  71 O      4.157049    9.002496   19.620566    ( 0.0000,  0.0000,  0.0000)
  72 O      1.146210    4.879991   19.645569    ( 0.0000,  0.0000,  0.0000)
  73 O      5.291088    6.745673   20.331382    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:17:28  -1.11   +inf  -345.660254    37            
iter:   2  09:17:46  +0.58  -1.16  -461.204016    41            
iter:   3  09:18:05  +0.71  -0.96  -534.372818    36            
iter:   4  09:18:23  -0.68  -0.93  -287.877092    38            
iter:   5  09:18:41  -1.83  -1.74  -276.542958    4             
iter:   6  09:18:59  -2.16  -1.86  -272.264237    4             
iter:   7  09:19:17  -1.34  -1.96  -276.493317    37            
iter:   8  09:19:35  -2.55  -1.72  -270.422328    29            
iter:   9  09:19:53  -2.26  -1.94  -268.983799    35            
iter:  10  09:20:12  -2.38  -2.29  -268.741712    34            
iter:  11  09:20:30  -3.81  -2.25  -268.650346    3             
iter:  12  09:20:48  -2.92  -2.30  -268.530122    4             
iter:  13  09:21:06  -2.47  -2.44  -268.888107    35            
iter:  14  09:21:24  -3.60  -2.27  -268.520708    4             
iter:  15  09:21:42  -3.48  -2.49  -268.416851    4             
iter:  16  09:22:01  -4.14  -2.71  -268.392382    3             
iter:  17  09:22:19  -3.30  -2.83  -268.373629    4             
iter:  18  09:22:37  -4.48  -3.22  -268.364410    3             
iter:  19  09:22:55  -5.10  -3.43  -268.362229    3             
iter:  20  09:23:13  -4.43  -3.50  -268.363794    3             
iter:  21  09:23:31  -5.33  -3.63  -268.362581    3             
iter:  22  09:23:49  -6.04  -3.75  -268.362081    3             
iter:  23  09:24:08  -5.82  -3.85  -268.361870    2             
iter:  24  09:24:26  -5.66  -3.93  -268.361798    3             
iter:  25  09:24:44  -7.05  -4.04  -268.361767    2             
iter:  26  09:25:02  -5.96  -4.16  -268.361836    3             
iter:  27  09:25:20  -6.54  -4.41  -268.361725    2             
iter:  28  09:25:38  -6.41  -4.36  -268.361823    3             
iter:  29  09:25:56  -7.16  -4.60  -268.361789    2             
iter:  30  09:26:15  -7.58  -4.81  -268.361768    2             

Converged after 30 iterations.

Dipole moment: (39.026208, -18.659209, 0.216850) |e|*Ang

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

Kinetic:       -590.858986
Potential:     +443.743986
External:        +0.000000
XC:            -131.964276
Entropy (-ST):   -0.518126
Local:          +10.976571
--------------------------
Free energy:   -268.620831
Extrapolated:  -268.361768

Fermi level: -2.16086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.42336    0.23311
  0   296     -2.38901    0.22684
  0   297     -2.25500    0.17985
  0   298     -1.91619    0.01992

  1   295     -2.47626    0.23977
  1   296     -2.43906    0.23542
  1   297     -2.34169    0.21479
  1   298     -2.26499    0.18478


No gap

Forces in eV/Ang:
  0 Cu    0.00156   -0.00055    0.03486
  1 Cu   -0.00532   -0.00260    0.04858
  2 Cu    0.00091   -0.00542    0.03711
  3 Cu    0.00453   -0.00123    0.02820
  4 Cu   -0.00877    0.00590   -0.03524
  5 Cu   -0.00194    0.00557    0.03555
  6 Cu    0.00068   -0.00024   -0.01611
  7 Cu   -0.00301   -0.00038   -0.04572
  8 Cu   -0.06704    0.02786    0.06608
  9 Cu   -0.00949   -0.02285   -0.00394
 10 Cu    0.07460    0.03489    0.03484
 11 Cu   -0.03450    0.01200   -0.11027
 12 Cu    0.01225   -0.16677    0.30274
 13 Cu    0.15536    0.07145    0.30608
 14 Cu   -0.11993    0.05143   -0.10255
 15 Cu    0.04926   -0.02137   -0.03516
 16 Cu   -0.00064    0.00293    0.04608
 17 Cu    0.01130   -0.00156    0.03713
 18 Cu    0.00572    0.00275    0.03076
 19 Cu   -0.00729   -0.00071    0.03512
 20 Cu   -0.00231   -0.00258   -0.00321
 21 Cu   -0.00390    0.01128   -0.04866
 22 Cu    0.00086    0.00905   -0.04279
 23 Cu    0.00829    0.01225   -0.00270
 24 Cu   -0.00432    0.02476   -0.01377
 25 Cu   -0.00405   -0.06761    0.04072
 26 Cu    0.00107    0.03652   -0.02836
 27 Cu    0.01541   -0.00688   -0.11596
 28 Cu   -0.01036   -0.16283   -0.02611
 29 Cu    0.01514   -0.01478    0.02145
 30 Cu   -0.00095    0.00228    0.04577
 31 Cu    0.00239   -0.00062    0.04261
 32 Cu    0.00658    0.00552   -0.05281
 33 Cu    0.00865    0.00043   -0.04357
 34 Cu   -0.00032   -0.05404   -0.11352
 35 Cu    0.04147    0.01571   -0.11463
 36 Cu    0.12271    0.08635   -0.11784
 37 Cu    0.08124   -0.03642    0.25363
 38 Cu   -0.00289    0.00625    0.03986
 39 Cu   -0.00242    0.00455    0.05674
 40 Cu   -0.00402    0.00601   -0.01311
 41 Cu    0.00771    0.00314   -0.02110
 42 Cu    0.00419    0.00632    0.00031
 43 Cu   -0.00138   -0.00047   -0.02744
 44 Cu    0.00243   -0.05675   -0.05131
 45 Cu   -0.02462   -0.00835   -0.08501
 46 Cu   -0.01560    0.00001    0.06855
 47 Cu    0.02462   -0.06442   -0.10764
 48 H    -0.17720    0.63670   -0.00598
 49 H    -0.38123    0.21484   -0.49497
 50 H     1.28600    0.16747   -0.28318
 51 H     0.66510   -0.02046   -0.19080
 52 H     0.06929   -0.01374   -0.89268
 53 H     0.00805   -0.04008   -0.21705
 54 H     0.13805    0.02444   -0.79387
 55 H    -0.28267   -0.58997   -0.02007
 56 H    -0.23220    0.60867   -0.01915
 57 H     0.79209   -0.53471   -0.00507
 58 H    -0.08398    0.11891   -0.46532
 59 H    -0.65542    0.20034    0.13614
 60 H     0.59897    0.01284   -0.19791
 61 H     0.06796   -0.00148   -0.89118
 62 H     0.43731    0.63724   -0.12165
 63 H     0.07281    0.11905   -0.81941
 64 H    -0.19621   -0.80582    0.00927
 65 H    -0.12587    0.79321    0.01734
 66 O     1.87364    1.22525   -0.48432
 67 O    -1.59558    0.17085    0.51690
 68 O     0.60813   -2.04709    0.82603
 69 O    -2.11802    0.06707    1.87904
 70 O     2.12055    0.86031   -0.46331
 71 O    -1.56839   -0.39239    0.50563
 72 O    -0.13435   -1.34459    0.83313
 73 O    -1.52131    0.05274    1.41436

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157876    1.486324   14.203050    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447993    3.708018   14.197126    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740387    1.486978   14.200231    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016135    3.711047   14.187680    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305292    4.437429   16.322281    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.032641    2.232246   16.322405    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723728    4.456412   16.287655    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453001    2.224106   16.292983    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734732    5.936997   14.197122    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018820    8.164083   14.196151    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304008    5.930178   14.200637    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589602    8.165121   14.194888    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590725    6.677646   16.287639    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303418    8.889744   16.294146    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020556    6.676782   16.297991    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304317    1.479177   14.187407    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593166    3.711410   14.187343    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174252    4.459497   16.286219    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.596163    2.223011   16.318391    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163519    5.935845   14.194974    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449013    8.156968   14.192958    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731945    8.903168   16.289187    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447400    6.677827   16.301988    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165754    8.898297   16.287129    ( 0.0000,  0.0000,  0.0000)
  48 H      0.175244    1.568376   19.730952    ( 0.0000,  0.0000,  0.0000)
  49 H      6.433335    2.878884   17.322872    ( 0.0000,  0.0000,  0.0000)
  50 H      6.469522    2.296670   19.859592    ( 0.0000,  0.0000,  0.0000)
  51 H      3.165131    4.591434   19.869409    ( 0.0000,  0.0000,  0.0000)
  52 H      4.112468    4.541194   18.577591    ( 0.0000,  0.0000,  0.0000)
  53 H      0.622939    3.936676   19.836604    ( 0.0000,  0.0000,  0.0000)
  54 H      1.245902    4.803478   18.614834    ( 0.0000,  0.0000,  0.0000)
  55 H      4.737581    1.444562   19.988738    ( 0.0000,  0.0000,  0.0000)
  56 H      4.746144    3.153083   19.999221    ( 0.0000,  0.0000,  0.0000)
  57 H      0.263363    5.908224   19.735759    ( 0.0000,  0.0000,  0.0000)
  58 H      7.378342    6.874461   18.489812    ( 0.0000,  0.0000,  0.0000)
  59 H      6.287298    6.752027   19.902631    ( 0.0000,  0.0000,  0.0000)
  60 H      3.159363    9.048721   19.868741    ( 0.0000,  0.0000,  0.0000)
  61 H      4.112114    8.995986   18.577591    ( 0.0000,  0.0000,  0.0000)
  62 H      0.662409    8.451975   19.844089    ( 0.0000,  0.0000,  0.0000)
  63 H      1.240573    9.265851   18.615249    ( 0.0000,  0.0000,  0.0000)
  64 H      4.739581    5.874040   19.989369    ( 0.0000,  0.0000,  0.0000)
  65 H      4.749798    7.625094   20.000432    ( 0.0000,  0.0000,  0.0000)
  66 O      7.495327    2.495099   19.497721    ( 0.0000,  0.0000,  0.0000)
  67 O      4.091444    4.563002   19.637193    ( 0.0000,  0.0000,  0.0000)
  68 O      1.222903    0.307938   19.687142    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140668    2.298509   20.487937    ( 0.0000,  0.0000,  0.0000)
  70 O      7.523141    6.932766   19.472062    ( 0.0000,  0.0000,  0.0000)
  71 O      4.093320    8.972402   19.636588    ( 0.0000,  0.0000,  0.0000)
  72 O      1.165144    4.831328   19.687781    ( 0.0000,  0.0000,  0.0000)
  73 O      5.214205    6.748573   20.450117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:26:46  -0.81   +inf  -291.739461    38            
iter:   2  09:27:04  -0.64  -1.49  -309.259600    37            
iter:   3  09:27:23  -1.40  -1.39  -270.942651    36            
iter:   4  09:27:41  -2.61  -2.02  -270.151045    4             
iter:   5  09:27:59  -2.29  -2.11  -269.171136    4             
iter:   6  09:28:17  -2.59  -2.22  -269.908775    3             
iter:   7  09:28:35  -2.72  -2.06  -268.761356    4             
iter:   8  09:28:53  -3.61  -2.55  -268.677599    3             
iter:   9  09:29:12  -2.88  -2.61  -268.676436    4             
iter:  10  09:29:30  -3.73  -2.86  -268.620331    3             
iter:  11  09:29:48  -3.91  -2.98  -268.606647    3             
iter:  12  09:30:06  -4.44  -3.06  -268.604669    3             
iter:  13  09:30:24  -5.02  -3.35  -268.605165    3             
iter:  14  09:30:43  -4.91  -3.46  -268.603076    3             
iter:  15  09:31:01  -5.34  -3.52  -268.602464    2             
iter:  16  09:31:19  -6.06  -3.68  -268.602446    3             
iter:  17  09:31:37  -5.50  -3.72  -268.602813    2             
iter:  18  09:31:55  -6.28  -3.87  -268.602640    3             
iter:  19  09:32:13  -5.47  -4.04  -268.602445    3             
iter:  20  09:32:32  -6.52  -4.34  -268.602486    2             
iter:  21  09:32:50  -6.59  -4.41  -268.602378    2             
iter:  22  09:33:08  -7.41  -4.49  -268.602395    2             

Converged after 22 iterations.

Dipole moment: (42.129956, -18.935205, -0.098124) |e|*Ang

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

Kinetic:       -623.006653
Potential:     +467.071875
External:        +0.000000
XC:            -123.419521
Entropy (-ST):   -0.518957
Local:          +11.011383
--------------------------
Free energy:   -268.861873
Extrapolated:  -268.602395

Fermi level: -2.40737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.68049    0.23471
  0   296     -2.63039    0.22573
  0   297     -2.50026    0.17921
  0   298     -2.16394    0.02015

  1   295     -2.72573    0.24005
  1   296     -2.68861    0.23584
  1   297     -2.58309    0.21321
  1   298     -2.50827    0.18320


No gap

Forces in eV/Ang:
  0 Cu    0.00300   -0.00241    0.03586
  1 Cu   -0.00561   -0.00194    0.04874
  2 Cu   -0.00091   -0.00587    0.03659
  3 Cu    0.00366    0.00077    0.02998
  4 Cu   -0.01643   -0.00013   -0.05018
  5 Cu   -0.00244    0.01122    0.05373
  6 Cu    0.00078   -0.00103   -0.03667
  7 Cu   -0.01269   -0.00300   -0.05768
  8 Cu   -0.02918    0.02317    0.04507
  9 Cu   -0.00029   -0.02581   -0.03143
 10 Cu    0.04944    0.03162    0.04132
 11 Cu   -0.00267   -0.00573   -0.02791
 12 Cu   -0.00031   -0.04329    0.17067
 13 Cu    0.04866    0.00051    0.18387
 14 Cu   -0.03052    0.03126   -0.01176
 15 Cu    0.04665   -0.02366   -0.01590
 16 Cu    0.00029    0.00260    0.04625
 17 Cu    0.01143   -0.00050    0.03610
 18 Cu    0.00505    0.00137    0.03294
 19 Cu   -0.00827    0.00125    0.03875
 20 Cu   -0.00181   -0.00961    0.00164
 21 Cu   -0.00253    0.02101   -0.05624
 22 Cu   -0.00211    0.01873   -0.05211
 23 Cu    0.00305    0.01458   -0.00850
 24 Cu   -0.00453   -0.00512   -0.01842
 25 Cu   -0.00813   -0.05760    0.05579
 26 Cu   -0.00137    0.00435   -0.02718
 27 Cu    0.00216   -0.06254   -0.17394
 28 Cu   -0.02066   -0.08302   -0.03101
 29 Cu    0.00595   -0.04411    0.02215
 30 Cu   -0.00084    0.00085    0.04700
 31 Cu    0.00349   -0.00025    0.04224
 32 Cu    0.01712    0.00355   -0.06151
 33 Cu    0.01617   -0.00769   -0.05262
 34 Cu    0.00143   -0.00143   -0.01624
 35 Cu   -0.00019   -0.00828   -0.01918
 36 Cu    0.05607    0.05019   -0.03297
 37 Cu    0.14353   -0.07813    0.11701
 38 Cu   -0.00334    0.00390    0.03914
 39 Cu   -0.00169    0.00568    0.05751
 40 Cu   -0.00634    0.00529   -0.02283
 41 Cu    0.00918    0.00198   -0.02807
 42 Cu    0.00563    0.00654    0.00218
 43 Cu    0.00828    0.01063   -0.02528
 44 Cu    0.00448   -0.02800   -0.03423
 45 Cu    0.01970    0.00805   -0.01178
 46 Cu    0.00701    0.00306    0.02735
 47 Cu    0.01461   -0.01227   -0.04501
 48 H     0.30471    1.31798   -0.25354
 49 H    -0.39040    0.21676   -0.36696
 50 H     1.18899    1.03094   -0.11991
 51 H    -2.23140    0.07011    0.39762
 52 H    -0.21146    0.05654    1.42759
 53 H     0.17746   -0.01056   -0.22827
 54 H    -0.07990    0.03176    1.95284
 55 H     0.50234    1.70392    1.20405
 56 H     0.52917   -1.70282    1.13655
 57 H     0.32589    1.15009   -0.61697
 58 H     0.13637    0.06392   -0.57093
 59 H    -0.44348    0.51119    0.86949
 60 H    -1.95118    0.04370    0.28542
 61 H    -0.19211   -0.06825    1.44759
 62 H    -0.97093   -1.82192    0.15566
 63 H    -0.03610   -0.19069    2.18504
 64 H     0.42672    1.20820    1.02728
 65 H     0.39983   -1.19615    0.98432
 66 O    -0.97163   -0.83476    0.82297
 67 O     1.82008    0.17859   -2.62924
 68 O     1.90597    1.65171   -2.42069
 69 O    -0.95683   -0.08792   -1.81530
 70 O    -0.76854   -1.48835    1.15491
 71 O     1.46403   -0.48672   -2.54974
 72 O    -0.30813   -0.69195   -1.82527
 73 O    -0.09572   -0.03644   -2.29308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.160223    1.485362   14.200736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448330    3.708811   14.197238    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.737787    1.485760   14.199034    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017353    3.710616   14.191566    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304883    4.443289   16.311660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.027193    2.229726   16.311699    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.727909    4.454607   16.291145    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.451294    2.224858   16.294211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734439    5.936567   14.197212    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018967    8.163208   14.196632    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304146    5.932527   14.199254    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589563    8.163830   14.195880    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590207    6.677825   16.291374    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303785    8.895460   16.294982    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020011    6.677273   16.297214    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304327    1.481096   14.191405    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591699    3.710842   14.191373    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169960    4.456456   16.290266    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593390    2.224250   16.309420    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163573    5.935871   14.195933    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448935    8.158961   14.194743    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732794    8.903462   16.292059    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447963    6.677845   16.299576    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164900    8.900558   16.290814    ( 0.0000,  0.0000,  0.0000)
  48 H      0.176043    1.556179   19.728767    ( 0.0000,  0.0000,  0.0000)
  49 H      6.446512    2.871450   17.340079    ( 0.0000,  0.0000,  0.0000)
  50 H      6.421260    2.291801   19.870489    ( 0.0000,  0.0000,  0.0000)
  51 H      3.165431    4.591398   19.870287    ( 0.0000,  0.0000,  0.0000)
  52 H      4.110320    4.541656   18.604270    ( 0.0000,  0.0000,  0.0000)
  53 H      0.634383    3.959819   19.839259    ( 0.0000,  0.0000,  0.0000)
  54 H      1.241634    4.803049   18.638581    ( 0.0000,  0.0000,  0.0000)
  55 H      4.754202    1.475585   19.993491    ( 0.0000,  0.0000,  0.0000)
  56 H      4.761571    3.120535   20.003993    ( 0.0000,  0.0000,  0.0000)
  57 H      0.229449    5.938855   19.732505    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381201    6.870666   18.502257    ( 0.0000,  0.0000,  0.0000)
  59 H      6.310509    6.745821   19.897259    ( 0.0000,  0.0000,  0.0000)
  60 H      3.161881    9.047414   19.869840    ( 0.0000,  0.0000,  0.0000)
  61 H      4.110009    8.995941   18.604264    ( 0.0000,  0.0000,  0.0000)
  62 H      0.658687    8.450527   19.843635    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238646    9.261793   18.639429    ( 0.0000,  0.0000,  0.0000)
  64 H      4.754363    5.913441   19.993531    ( 0.0000,  0.0000,  0.0000)
  65 H      4.762665    7.585186   20.004372    ( 0.0000,  0.0000,  0.0000)
  66 O      7.438769    2.442763   19.516678    ( 0.0000,  0.0000,  0.0000)
  67 O      4.122621    4.558339   19.629249    ( 0.0000,  0.0000,  0.0000)
  68 O      1.189457    0.357805   19.667418    ( 0.0000,  0.0000,  0.0000)
  69 O      5.202219    2.296515   20.415758    ( 0.0000,  0.0000,  0.0000)
  70 O      7.456847    6.889702   19.495589    ( 0.0000,  0.0000,  0.0000)
  71 O      4.123553    8.986679   19.628987    ( 0.0000,  0.0000,  0.0000)
  72 O      1.156162    4.854414   19.667756    ( 0.0000,  0.0000,  0.0000)
  73 O      5.250679    6.747198   20.393789    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:33:40  -1.83   +inf  -276.091991    31            
iter:   2  09:33:58  -1.42  -1.69  -278.638426    35            
iter:   3  09:34:16  -1.65  -1.72  -272.785548    4             
iter:   4  09:34:34  -2.73  -1.92  -269.510935    4             
iter:   5  09:34:52  -3.14  -2.53  -269.444738    3             
iter:   6  09:35:10  -2.93  -2.43  -269.215188    3             
iter:   7  09:35:28  -3.70  -2.77  -269.156794    3             
iter:   8  09:35:47  -3.79  -2.85  -269.146447    3             
iter:   9  09:36:05  -3.86  -2.97  -269.143799    3             
iter:  10  09:36:23  -5.11  -3.06  -269.138539    3             
iter:  11  09:36:41  -4.53  -3.13  -269.130219    3             
iter:  12  09:36:59  -4.46  -3.24  -269.127287    3             
iter:  13  09:37:17  -5.79  -3.53  -269.126641    3             
iter:  14  09:37:36  -6.61  -3.71  -269.126595    2             
iter:  15  09:37:54  -5.65  -3.74  -269.126586    2             
iter:  16  09:38:12  -6.00  -3.83  -269.126708    3             
iter:  17  09:38:30  -5.63  -3.93  -269.126871    3             
iter:  18  09:38:48  -7.29  -3.99  -269.126750    2             
iter:  19  09:39:06  -6.21  -4.08  -269.126507    3             
iter:  20  09:39:25  -6.78  -4.31  -269.126478    2             
iter:  21  09:39:43  -8.10  -4.69  -269.126482    2             

Converged after 21 iterations.

Dipole moment: (41.608852, -18.891770, 0.056344) |e|*Ang

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

Kinetic:       -609.560763
Potential:     +457.005832
External:        +0.000000
XC:            -127.329429
Entropy (-ST):   -0.518308
Local:          +11.017032
--------------------------
Free energy:   -269.385636
Extrapolated:  -269.126482

Fermi level: -2.28695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.55485    0.23394
  0   296     -2.51295    0.22638
  0   297     -2.38077    0.17968
  0   298     -2.04304    0.02006

  1   295     -2.60388    0.23992
  1   296     -2.56703    0.23568
  1   297     -2.46502    0.21394
  1   298     -2.38941    0.18397


No gap

Forces in eV/Ang:
  0 Cu    0.00243   -0.00190    0.03782
  1 Cu   -0.00519   -0.00233    0.05301
  2 Cu   -0.00010   -0.00584    0.03934
  3 Cu    0.00401   -0.00021    0.03167
  4 Cu   -0.01271    0.00282   -0.04360
  5 Cu   -0.00200    0.00861    0.04481
  6 Cu    0.00070   -0.00052   -0.02728
  7 Cu   -0.00804   -0.00184   -0.05253
  8 Cu   -0.04822    0.02540    0.05467
  9 Cu   -0.00444   -0.02387   -0.01918
 10 Cu    0.06321    0.03318    0.03792
 11 Cu   -0.01637    0.00272   -0.06628
 12 Cu    0.00698   -0.10800    0.23618
 13 Cu    0.10502    0.03677    0.24669
 14 Cu   -0.07542    0.03974   -0.05928
 15 Cu    0.04698   -0.02304   -0.02468
 16 Cu   -0.00020    0.00278    0.04865
 17 Cu    0.01150   -0.00092    0.03912
 18 Cu    0.00545    0.00224    0.03450
 19 Cu   -0.00788    0.00035    0.04023
 20 Cu   -0.00211   -0.00626   -0.00072
 21 Cu   -0.00328    0.01652   -0.05311
 22 Cu   -0.00075    0.01430   -0.04832
 23 Cu    0.00712    0.01406   -0.00643
 24 Cu   -0.00382    0.00883   -0.01652
 25 Cu   -0.00663   -0.06281    0.04876
 26 Cu   -0.00116    0.01927   -0.02724
 27 Cu    0.00858   -0.03666   -0.14918
 28 Cu   -0.01411   -0.11969   -0.02795
 29 Cu    0.01078   -0.02958    0.02740
 30 Cu   -0.00097    0.00152    0.04901
 31 Cu    0.00287   -0.00051    0.04532
 32 Cu    0.01187    0.00447   -0.05808
 33 Cu    0.01260   -0.00378   -0.04936
 34 Cu    0.00005   -0.02609   -0.06127
 35 Cu    0.01779    0.00320   -0.06327
 36 Cu    0.08819    0.06716   -0.07274
 37 Cu    0.11389   -0.05941    0.17699
 38 Cu   -0.00317    0.00526    0.04205
 39 Cu   -0.00198    0.00511    0.05955
 40 Cu   -0.00549    0.00555   -0.01861
 41 Cu    0.00880    0.00260   -0.02503
 42 Cu    0.00511    0.00643    0.00085
 43 Cu    0.00245    0.00622   -0.02667
 44 Cu    0.00383   -0.04233   -0.04289
 45 Cu   -0.00328    0.00063   -0.04985
 46 Cu   -0.00452    0.00176    0.04685
 47 Cu    0.01925   -0.03606   -0.07664
 48 H     0.04943    0.92171   -0.11000
 49 H    -0.39230    0.21948   -0.43131
 50 H     1.00933    0.59908   -0.06392
 51 H    -0.69849    0.02415    0.07755
 52 H    -0.04225    0.02201    0.46877
 53 H     0.08480   -0.04014   -0.23636
 54 H    -0.01050    0.06806    0.84302
 55 H     0.18489    0.69018    0.56617
 56 H     0.21566   -0.65551    0.51351
 57 H     0.40531    0.52686   -0.39680
 58 H     0.05728    0.07450   -0.63473
 59 H    -0.29037    0.41531    0.41745
 60 H    -0.63646    0.00531    0.02508
 61 H    -0.03606   -0.02401    0.47336
 62 H    -0.20459   -0.65610    0.02135
 63 H    -0.04555    0.01573    0.91075
 64 H     0.24450    0.39310    0.54411
 65 H     0.25512   -0.37486    0.51096
 66 O     0.10531    0.29902    0.33740
 67 O    -0.01329    0.18905   -1.21801
 68 O     1.20312   -0.10322   -1.08402
 69 O    -1.04886   -0.05217   -0.11050
 70 O     0.14188   -0.51366    0.83817
 71 O    -0.14322   -0.44799   -1.18927
 72 O    -0.20705   -1.02716   -0.80773
 73 O    -0.55802   -0.01870   -0.49858

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |H         O       |  
 |    |         H   H  O |  
 |   HO    H             |  
 |   H|       HO   H   H |  
 |H   |H Cu   HCu    OCu |  
 |  O |  H Ou    Cu    Cu|  
 |  H |    H      H      |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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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     1.152536    1.489040   14.208984    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447459    3.705504   14.195291    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747219    1.490514   14.204202    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014174    3.711452   14.180108    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306086    4.425258   16.348135    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.044389    2.236575   16.349269    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715201    4.460768   16.280894    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.458000    2.221682   16.290241    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735502    5.938466   14.196487    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018412    8.165216   14.194434    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303338    5.923470   14.205687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589507    8.167379   14.191987    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591708    6.674153   16.272387    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301966    8.876526   16.291244    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021759    6.673840   16.300835    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304319    1.476060   14.180266    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595347    3.711911   14.180003    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184017    4.466857   16.277998    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607803    2.217012   16.338127    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163728    5.936419   14.192139    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449399    8.152303   14.188315    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731345    8.903126   16.283525    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446777    6.677983   16.307223    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167855    8.894127   16.278669    ( 0.0000,  0.0000,  0.0000)
  48 H      0.180306    1.657774   19.721703    ( 0.0000,  0.0000,  0.0000)
  49 H      6.391972    2.902048   17.276440    ( 0.0000,  0.0000,  0.0000)
  50 H      6.581414    2.354437   19.849678    ( 0.0000,  0.0000,  0.0000)
  51 H      3.096430    4.593810   19.877134    ( 0.0000,  0.0000,  0.0000)
  52 H      4.109215    4.543101   18.612889    ( 0.0000,  0.0000,  0.0000)
  53 H      0.625391    3.922036   19.814149    ( 0.0000,  0.0000,  0.0000)
  54 H      1.246328    4.809956   18.686193    ( 0.0000,  0.0000,  0.0000)
  55 H      4.748273    1.497177   20.039675    ( 0.0000,  0.0000,  0.0000)
  56 H      4.760064    3.104363   20.045204    ( 0.0000,  0.0000,  0.0000)
  57 H      0.313982    5.945453   19.700110    ( 0.0000,  0.0000,  0.0000)
  58 H      7.382732    6.882722   18.426438    ( 0.0000,  0.0000,  0.0000)
  59 H      6.251951    6.793043   19.943740    ( 0.0000,  0.0000,  0.0000)
  60 H      3.095722    9.049784   19.871469    ( 0.0000,  0.0000,  0.0000)
  61 H      4.109428    8.993761   18.613315    ( 0.0000,  0.0000,  0.0000)
  62 H      0.643001    8.388212   19.846864    ( 0.0000,  0.0000,  0.0000)
  63 H      1.236888    9.268723   18.692871    ( 0.0000,  0.0000,  0.0000)
  64 H      4.756351    5.895765   20.038384    ( 0.0000,  0.0000,  0.0000)
  65 H      4.768158    7.605380   20.046407    ( 0.0000,  0.0000,  0.0000)
  66 O      7.523696    2.542575   19.522523    ( 0.0000,  0.0000,  0.0000)
  67 O      4.082569    4.582188   19.524366    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348984    0.283753   19.591105    ( 0.0000,  0.0000,  0.0000)
  69 O      5.022507    2.294262   20.503498    ( 0.0000,  0.0000,  0.0000)
  70 O      7.558467    6.901232   19.541566    ( 0.0000,  0.0000,  0.0000)
  71 O      4.072582    8.925339   19.526344    ( 0.0000,  0.0000,  0.0000)
  72 O      1.150622    4.730058   19.617776    ( 0.0000,  0.0000,  0.0000)
  73 O      5.151357    6.747236   20.423813    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:40:14  -1.27   +inf  -275.530265    36            
iter:   2  09:40:32  -1.56  -1.71  -275.056433    34            
iter:   3  09:40:51  -1.87  -1.77  -271.359853    3             
iter:   4  09:41:09  -2.77  -1.93  -269.178537    3             
iter:   5  09:41:27  -2.39  -2.26  -268.861268    4             
iter:   6  09:41:45  -2.88  -2.25  -268.465264    4             
iter:   7  09:42:03  -3.18  -2.56  -268.420187    3             
iter:   8  09:42:21  -3.49  -2.66  -268.422970    3             
iter:   9  09:42:40  -4.05  -2.79  -268.373277    3             
iter:  10  09:42:58  -4.62  -3.04  -268.366228    3             
iter:  11  09:43:16  -3.84  -3.13  -268.372045    3             
iter:  12  09:43:34  -4.22  -3.24  -268.363203    3             
iter:  13  09:43:52  -5.16  -3.48  -268.363551    3             
iter:  14  09:44:10  -5.01  -3.57  -268.362155    3             
iter:  15  09:44:29  -6.01  -3.81  -268.362120    2             
iter:  16  09:44:47  -5.40  -3.82  -268.362671    3             
iter:  17  09:45:05  -6.61  -3.89  -268.362376    2             
iter:  18  09:45:23  -5.74  -4.02  -268.362039    3             
iter:  19  09:45:41  -6.69  -4.26  -268.362014    2             
iter:  20  09:45:59  -7.18  -4.38  -268.362032    2             
iter:  21  09:46:18  -6.90  -4.48  -268.362007    2             
iter:  22  09:46:36  -6.76  -4.43  -268.362061    2             
iter:  23  09:46:54  -7.63  -4.85  -268.362065    2             

Converged after 23 iterations.

Dipole moment: (41.195802, -14.945422, 0.138611) |e|*Ang

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

Kinetic:       -596.940288
Potential:     +448.541641
External:        +0.000000
XC:            -130.674106
Entropy (-ST):   -0.518178
Local:          +10.969777
--------------------------
Free energy:   -268.621154
Extrapolated:  -268.362065

Fermi level: -2.21830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.47840    0.23273
  0   296     -2.45096    0.22776
  0   297     -2.30534    0.17621
  0   298     -1.98081    0.02128

  1   295     -2.54115    0.24047
  1   296     -2.49865    0.23572
  1   297     -2.39001    0.21194
  1   298     -2.32230    0.18471


No gap

Forces in eV/Ang:
  0 Cu    0.00389    0.00124    0.03645
  1 Cu   -0.00880   -0.00277    0.05016
  2 Cu   -0.00180   -0.00517    0.04073
  3 Cu    0.00635    0.00020    0.03180
  4 Cu   -0.02304   -0.00741   -0.05614
  5 Cu   -0.00278    0.01922    0.07302
  6 Cu    0.00158   -0.00152   -0.05160
  7 Cu   -0.02210   -0.00593   -0.07041
  8 Cu    0.00327    0.00289    0.01887
  9 Cu    0.00661   -0.01238   -0.04059
 10 Cu    0.02786    0.01442    0.05153
 11 Cu    0.03081   -0.01254    0.05897
 12 Cu    0.01962    0.13085   -0.01407
 13 Cu   -0.10721   -0.09536   -0.02334
 14 Cu    0.01960   -0.00914   -0.16026
 15 Cu    0.04758   -0.00379   -0.02449
 16 Cu   -0.00063    0.00456    0.04727
 17 Cu    0.01110   -0.00076    0.04168
 18 Cu    0.00492   -0.00116    0.03341
 19 Cu   -0.00592   -0.00033    0.04314
 20 Cu   -0.00331   -0.01763    0.00817
 21 Cu   -0.00007    0.02893   -0.06799
 22 Cu   -0.00661    0.02583   -0.06653
 23 Cu    0.00878    0.00761    0.00859
 24 Cu    0.00516   -0.02881   -0.01640
 25 Cu   -0.01340   -0.04876    0.02925
 26 Cu   -0.00279   -0.01851   -0.06149
 27 Cu   -0.03705   -0.04913    0.14078
 28 Cu    0.01769   -0.02483   -0.00977
 29 Cu    0.01815   -0.05759    0.01332
 30 Cu   -0.00032    0.00134    0.04905
 31 Cu    0.00389   -0.00111    0.04404
 32 Cu    0.02779    0.00582   -0.07652
 33 Cu    0.02171   -0.01632   -0.05772
 34 Cu    0.00444    0.03170    0.07068
 35 Cu   -0.03645   -0.01594    0.06437
 36 Cu   -0.01764   -0.01830   -0.10944
 37 Cu    0.14223   -0.08703   -0.05251
 38 Cu   -0.00239    0.00531    0.04331
 39 Cu   -0.00376    0.00402    0.05610
 40 Cu   -0.00577    0.00486   -0.03877
 41 Cu    0.01010    0.00033   -0.03750
 42 Cu    0.00797    0.00751   -0.00354
 43 Cu    0.00721    0.00997   -0.04208
 44 Cu   -0.00065    0.01502   -0.00833
 45 Cu    0.02363    0.01152   -0.16730
 46 Cu    0.02041    0.02361   -0.01971
 47 Cu   -0.01669   -0.01730   -0.10627
 48 H     1.18232   -0.48622    0.10260
 49 H    -0.29258    0.17278   -0.15212
 50 H    -0.34780    0.70426    0.22466
 51 H     1.32072   -0.08989   -1.16947
 52 H    -0.35520   -0.14211   -4.66658
 53 H    -0.85199   -1.66607   -0.18806
 54 H     0.25832   -0.24054   -2.96947
 55 H    -0.81486   -0.99489   -0.82557
 56 H    -0.73696    0.71244   -0.66443
 57 H     0.03690    0.56343   -0.00130
 58 H     0.57622    0.14775    2.18366
 59 H    -0.37254   -0.07931    0.85573
 60 H     0.78033   -0.24285   -1.15441
 61 H    -0.28894    0.28825   -4.31326
 62 H     1.96968    1.49397   -0.88024
 63 H    -0.41638    0.33561   -4.86338
 64 H    -0.65195   -0.21773   -0.34894
 65 H    -0.95006    0.31914   -0.30791
 66 O    -0.75280    0.14756    0.29191
 67 O    -1.51277    0.38175    5.67426
 68 O    -1.27761   -2.27427    5.77576
 69 O     1.59497    0.25992    1.77686
 70 O    -1.52480   -0.27545   -2.04065
 71 O    -0.82281   -0.42005    5.20013
 72 O     1.11883    1.51371    2.93682
 73 O     2.67095    0.20015    0.08787

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157483    1.486673   14.203676    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448020    3.707632   14.196544    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741149    1.487455   14.200876    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016220    3.710914   14.187482    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305312    4.436862   16.324661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.033323    2.232167   16.325091    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723379    4.456803   16.287491    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.453685    2.223726   16.292796    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734818    5.937244   14.196954    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018769    8.163924   14.195848    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303858    5.929299   14.201547    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589543    8.165095   14.194493    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590742    6.676516   16.284606    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303137    8.888711   16.293650    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020634    6.676049   16.298505    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304324    1.479301   14.187434    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592999    3.711223   14.187321    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174971    4.460164   16.285893    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.598528    2.221670   16.319653    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163629    5.936066   14.194580    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449100    8.156588   14.192452    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732277    8.903342   16.289017    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447541    6.677894   16.302302    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165953    8.898266   16.286485    ( 0.0000,  0.0000,  0.0000)
  48 H      0.177563    1.592393   19.726249    ( 0.0000,  0.0000,  0.0000)
  49 H      6.427071    2.882357   17.317395    ( 0.0000,  0.0000,  0.0000)
  50 H      6.478348    2.314128   19.863071    ( 0.0000,  0.0000,  0.0000)
  51 H      3.140835    4.592258   19.872727    ( 0.0000,  0.0000,  0.0000)
  52 H      4.109926    4.542171   18.607342    ( 0.0000,  0.0000,  0.0000)
  53 H      0.631177    3.946351   19.830308    ( 0.0000,  0.0000,  0.0000)
  54 H      1.243307    4.805511   18.655552    ( 0.0000,  0.0000,  0.0000)
  55 H      4.752088    1.483281   20.009953    ( 0.0000,  0.0000,  0.0000)
  56 H      4.761034    3.114770   20.018683    ( 0.0000,  0.0000,  0.0000)
  57 H      0.259581    5.941207   19.720958    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381747    6.874963   18.475231    ( 0.0000,  0.0000,  0.0000)
  59 H      6.289636    6.762653   19.913827    ( 0.0000,  0.0000,  0.0000)
  60 H      3.138299    9.048259   19.870421    ( 0.0000,  0.0000,  0.0000)
  61 H      4.109802    8.995164   18.607490    ( 0.0000,  0.0000,  0.0000)
  62 H      0.653096    8.428315   19.844786    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238019    9.264263   18.658479    ( 0.0000,  0.0000,  0.0000)
  64 H      4.755072    5.907140   20.009519    ( 0.0000,  0.0000,  0.0000)
  65 H      4.764623    7.592385   20.019355    ( 0.0000,  0.0000,  0.0000)
  66 O      7.469041    2.478341   19.518761    ( 0.0000,  0.0000,  0.0000)
  67 O      4.108344    4.566840   19.591863    ( 0.0000,  0.0000,  0.0000)
  68 O      1.246321    0.331409   19.640216    ( 0.0000,  0.0000,  0.0000)
  69 O      5.138160    2.295712   20.447033    ( 0.0000,  0.0000,  0.0000)
  70 O      7.493070    6.893812   19.511977    ( 0.0000,  0.0000,  0.0000)
  71 O      4.105384    8.964814   19.592400    ( 0.0000,  0.0000,  0.0000)
  72 O      1.154187    4.810087   19.649940    ( 0.0000,  0.0000,  0.0000)
  73 O      5.215275    6.747211   20.404491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:47:26  -1.57   +inf  -271.934267    31            
iter:   2  09:47:44  -2.13  -1.98  -271.183800    4             
iter:   3  09:48:02  -2.83  -2.06  -269.975100    4             
iter:   4  09:48:20  -2.72  -2.34  -269.638998    4             
iter:   5  09:48:38  -3.16  -2.52  -269.546577    4             
iter:   6  09:48:56  -3.57  -2.62  -269.505879    3             
iter:   7  09:49:15  -3.34  -2.80  -269.512053    3             
iter:   8  09:49:33  -4.42  -2.86  -269.487393    2             
iter:   9  09:49:51  -3.99  -3.03  -269.477401    3             
iter:  10  09:50:09  -4.94  -3.39  -269.477597    3             
iter:  11  09:50:27  -4.77  -3.42  -269.475584    3             
iter:  12  09:50:45  -4.91  -3.54  -269.478025    3             
iter:  13  09:51:03  -5.57  -3.45  -269.476095    3             
iter:  14  09:51:21  -5.20  -3.73  -269.475126    3             
iter:  15  09:51:40  -5.61  -3.99  -269.475316    3             
iter:  16  09:51:58  -6.29  -4.04  -269.475177    2             
iter:  17  09:52:16  -6.25  -4.37  -269.475112    2             
iter:  18  09:52:34  -6.91  -4.50  -269.475127    2             
iter:  19  09:52:52  -7.00  -4.59  -269.475080    2             
iter:  20  09:53:10  -7.64  -4.66  -269.475103    2             

Converged after 20 iterations.

Dipole moment: (42.136134, -17.675990, 0.089841) |e|*Ang

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

Kinetic:       -606.778382
Potential:     +454.897859
External:        +0.000000
XC:            -128.313488
Entropy (-ST):   -0.517867
Local:          +10.977842
--------------------------
Free energy:   -269.734037
Extrapolated:  -269.475103

Fermi level: -2.25920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52447    0.23354
  0   296     -2.48771    0.22691
  0   297     -2.35111    0.17871
  0   298     -2.01781    0.02053

  1   295     -2.57833    0.24013
  1   296     -2.53986    0.23576
  1   297     -2.43506    0.21326
  1   298     -2.36205    0.18415


No gap

Forces in eV/Ang:
  0 Cu    0.00270   -0.00118    0.03617
  1 Cu   -0.00667   -0.00262    0.05122
  2 Cu   -0.00050   -0.00577    0.03821
  3 Cu    0.00460   -0.00040    0.03016
  4 Cu   -0.01665   -0.00074   -0.04594
  5 Cu   -0.00178    0.01287    0.05648
  6 Cu    0.00071   -0.00057   -0.03451
  7 Cu   -0.01408   -0.00290   -0.05810
  8 Cu   -0.02991    0.01830    0.04097
  9 Cu   -0.00079   -0.02065   -0.03038
 10 Cu    0.05110    0.02797    0.04176
 11 Cu    0.00131   -0.00374   -0.02072
 12 Cu    0.01111   -0.03548    0.14648
 13 Cu    0.04265   -0.00289    0.15392
 14 Cu   -0.04206    0.02314   -0.10317
 15 Cu    0.04730   -0.01644   -0.02688
 16 Cu   -0.00023    0.00395    0.04645
 17 Cu    0.01141   -0.00081    0.03808
 18 Cu    0.00521    0.00152    0.03310
 19 Cu   -0.00731    0.00029    0.03965
 20 Cu   -0.00289   -0.01081    0.00244
 21 Cu   -0.00271    0.02029   -0.05757
 22 Cu   -0.00271    0.01780   -0.05452
 23 Cu    0.00805    0.01049   -0.00328
 24 Cu    0.00065   -0.00402   -0.01582
 25 Cu   -0.00860   -0.05886    0.04514
 26 Cu   -0.00285    0.00618   -0.03718
 27 Cu   -0.00773   -0.04169   -0.06288
 28 Cu   -0.00360   -0.08676   -0.02885
 29 Cu    0.01406   -0.03911    0.01650
 30 Cu   -0.00071    0.00097    0.04716
 31 Cu    0.00366   -0.00089    0.04328
 32 Cu    0.01805    0.00552   -0.06403
 33 Cu    0.01640   -0.00833   -0.05034
 34 Cu    0.00176   -0.00398   -0.01226
 35 Cu   -0.00245   -0.00483   -0.01688
 36 Cu    0.05044    0.03626   -0.09639
 37 Cu    0.12476   -0.06890    0.08573
 38 Cu   -0.00294    0.00562    0.04089
 39 Cu   -0.00261    0.00504    0.05659
 40 Cu   -0.00475    0.00542   -0.02614
 41 Cu    0.00875    0.00208   -0.02927
 42 Cu    0.00659    0.00629    0.00023
 43 Cu    0.00351    0.00626   -0.03208
 44 Cu    0.00208   -0.02029   -0.03221
 45 Cu    0.00709    0.00347   -0.09991
 46 Cu    0.00462    0.00972    0.02138
 47 Cu    0.00508   -0.03059   -0.09882
 48 H     0.43595    0.44960   -0.02371
 49 H    -0.37614    0.21190   -0.35579
 50 H     0.71463    0.63729    0.00425
 51 H     0.09823   -0.02073   -0.34184
 52 H    -0.19744    0.01081   -0.90016
 53 H    -0.18908   -0.56678   -0.24291
 54 H     0.06179   -0.14474   -0.30984
 55 H    -0.26584    0.15341    0.12064
 56 H    -0.24264   -0.18309    0.11912
 57 H     0.25852    0.52772   -0.26053
 58 H     0.23729    0.10828    0.76714
 59 H    -0.22391    0.25450    0.56954
 60 H    -0.08994   -0.07474   -0.36424
 61 H    -0.19091   -0.00962   -0.83200
 62 H     0.63443    0.37923   -0.33676
 63 H     0.03245   -0.02589   -0.80460
 64 H    -0.10049    0.18524    0.23015
 65 H    -0.19752   -0.13611    0.22860
 66 O    -0.40049    0.25936    0.40960
 67 O    -0.59336    0.22137    0.73867
 68 O     0.19545   -0.91725    1.01111
 69 O     0.29366    0.01825    0.38014
 70 O    -0.64044   -0.42924   -0.50267
 71 O    -0.45695   -0.37139    0.65224
 72 O     0.22312   -0.01077    0.33664
 73 O     0.65736    0.05113   -0.33710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149884    1.490743   14.212766    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447433    3.703534   14.192249    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751965    1.493156   14.208209    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014487    3.711007   14.178593    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307095    4.422519   16.361366    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.047899    2.235927   16.363249    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711657    4.462843   16.271409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462484    2.220107   16.287767    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736263    5.939478   14.196149    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018490    8.164671   14.192901    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302493    5.917913   14.210034    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589213    8.167798   14.188431    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590866    6.669937   16.266447    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301605    8.868682   16.288519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023078    6.669974   16.302457    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304494    1.475955   14.179640    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594874    3.711335   14.178927    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188450    4.470098   16.269200    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.619979    2.210235   16.345509    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164096    5.937071   14.189074    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449603    8.150532   14.185342    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732239    8.903542   16.274269    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447324    6.678930   16.309029    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168260    8.891467   16.269521    ( 0.0000,  0.0000,  0.0000)
  48 H      0.227868    1.696331   19.720099    ( 0.0000,  0.0000,  0.0000)
  49 H      6.356108    2.922247   17.243266    ( 0.0000,  0.0000,  0.0000)
  50 H      6.648518    2.418578   19.851580    ( 0.0000,  0.0000,  0.0000)
  51 H      3.081203    4.592590   19.849541    ( 0.0000,  0.0000,  0.0000)
  52 H      4.088920    4.544440   18.539197    ( 0.0000,  0.0000,  0.0000)
  53 H      0.600551    3.854046   19.793715    ( 0.0000,  0.0000,  0.0000)
  54 H      1.250707    4.795872   18.671386    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722213    1.516030   20.053152    ( 0.0000,  0.0000,  0.0000)
  56 H      4.735690    3.083214   20.058126    ( 0.0000,  0.0000,  0.0000)
  57 H      0.338605    5.998192   19.674057    ( 0.0000,  0.0000,  0.0000)
  58 H      7.407024    6.892508   18.503090    ( 0.0000,  0.0000,  0.0000)
  59 H      6.233797    6.818458   20.001245    ( 0.0000,  0.0000,  0.0000)
  60 H      3.063259    9.042941   19.841408    ( 0.0000,  0.0000,  0.0000)
  61 H      4.089826    8.992728   18.546248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.692562    8.402497   19.818111    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238712    9.265190   18.630879    ( 0.0000,  0.0000,  0.0000)
  64 H      4.745329    5.917070   20.061846    ( 0.0000,  0.0000,  0.0000)
  65 H      4.746816    7.589659   20.069379    ( 0.0000,  0.0000,  0.0000)
  66 O      7.463430    2.564618   19.567870    ( 0.0000,  0.0000,  0.0000)
  67 O      4.053550    4.602756   19.577132    ( 0.0000,  0.0000,  0.0000)
  68 O      1.378223    0.224883   19.669146    ( 0.0000,  0.0000,  0.0000)
  69 O      5.070064    2.294867   20.526814    ( 0.0000,  0.0000,  0.0000)
  70 O      7.473553    6.855891   19.498282    ( 0.0000,  0.0000,  0.0000)
  71 O      4.055686    8.889226   19.571030    ( 0.0000,  0.0000,  0.0000)
  72 O      1.180206    4.748015   19.632067    ( 0.0000,  0.0000,  0.0000)
  73 O      5.234926    6.751334   20.378981    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  09:53:42  -1.52   +inf  -271.110713    31            
iter:   2  09:54:00  -2.36  -2.05  -270.532851    4             
iter:   3  09:54:18  -2.80  -2.12  -270.017768    3             
iter:   4  09:54:37  -2.61  -2.25  -269.390408    4             
iter:   5  09:54:55  -2.96  -2.53  -269.302987    4             
iter:   6  09:55:13  -3.45  -2.57  -269.256055    3             
iter:   7  09:55:31  -3.26  -2.77  -269.269531    3             
iter:   8  09:55:49  -3.88  -2.85  -269.226315    3             
iter:   9  09:56:07  -4.03  -3.08  -269.220118    3             
iter:  10  09:56:26  -4.77  -3.28  -269.216632    3             
iter:  11  09:56:44  -4.49  -3.36  -269.220039    2             
iter:  12  09:57:02  -4.41  -3.28  -269.216616    3             
iter:  13  09:57:20  -5.80  -3.66  -269.215986    3             
iter:  14  09:57:38  -5.16  -3.68  -269.215414    3             
iter:  15  09:57:57  -5.35  -3.87  -269.215056    2             
iter:  16  09:58:15  -6.02  -3.96  -269.215200    2             
iter:  17  09:58:33  -6.02  -4.15  -269.214951    2             
iter:  18  09:58:51  -7.28  -4.34  -269.214930    2             
iter:  19  09:59:09  -6.54  -4.44  -269.214861    2             
iter:  20  09:59:27  -6.75  -4.53  -269.214902    2             
iter:  21  09:59:46  -7.74  -4.59  -269.214888    2             

Converged after 21 iterations.

Dipole moment: (41.923998, -12.205684, 0.038518) |e|*Ang

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

Kinetic:       -599.791299
Potential:     +449.955832
External:        +0.000000
XC:            -130.097809
Entropy (-ST):   -0.517951
Local:          +10.977363
--------------------------
Free energy:   -269.473863
Extrapolated:  -269.214888

Fermi level: -2.29640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.56454    0.23398
  0   296     -2.52347    0.22661
  0   297     -2.38640    0.17774
  0   298     -2.06228    0.02194

  1   295     -2.62116    0.24065
  1   296     -2.57532    0.23552
  1   297     -2.46825    0.21198
  1   298     -2.39684    0.18298


No gap

Forces in eV/Ang:
  0 Cu    0.00318   -0.00112    0.03949
  1 Cu   -0.00651   -0.00065    0.05087
  2 Cu   -0.00319   -0.00581    0.04203
  3 Cu    0.00429    0.00147    0.03341
  4 Cu   -0.02318   -0.01347   -0.06514
  5 Cu    0.00001    0.02585    0.08241
  6 Cu    0.00221   -0.00423   -0.05776
  7 Cu   -0.02533   -0.00388   -0.07121
  8 Cu    0.03105   -0.00383   -0.03341
  9 Cu    0.01116   -0.00921   -0.05235
 10 Cu    0.00679    0.00516    0.01441
 11 Cu    0.03322   -0.02267    0.06947
 12 Cu    0.00912    0.20656   -0.11943
 13 Cu   -0.20319   -0.14524   -0.11880
 14 Cu    0.07313   -0.02442   -0.02820
 15 Cu    0.02984   -0.00652    0.01457
 16 Cu   -0.00073    0.00291    0.04855
 17 Cu    0.01094    0.00076    0.04038
 18 Cu    0.00572   -0.00098    0.03745
 19 Cu   -0.00678   -0.00055    0.04192
 20 Cu   -0.00397   -0.02653    0.00833
 21 Cu    0.00221    0.03295   -0.06424
 22 Cu   -0.01087    0.02901   -0.06527
 23 Cu   -0.00166    0.00452   -0.00549
 24 Cu    0.00952   -0.03697   -0.01750
 25 Cu   -0.01233   -0.02543    0.02572
 26 Cu   -0.00944   -0.03014   -0.05383
 27 Cu    0.00508   -0.05154   -0.05127
 28 Cu    0.02309    0.02359   -0.01383
 29 Cu   -0.01042   -0.05408   -0.01969
 30 Cu    0.00172    0.00048    0.05043
 31 Cu    0.00366   -0.00095    0.04692
 32 Cu    0.02984    0.00909   -0.07689
 33 Cu    0.02086   -0.02043   -0.06376
 34 Cu    0.00441    0.04095    0.08998
 35 Cu   -0.04065   -0.02399    0.08773
 36 Cu   -0.05091   -0.04737   -0.07146
 37 Cu    0.06645   -0.05003   -0.05681
 38 Cu   -0.00308    0.00412    0.04252
 39 Cu   -0.00277    0.00531    0.05753
 40 Cu   -0.00718    0.00489   -0.05134
 41 Cu    0.01197    0.00062   -0.04741
 42 Cu    0.00995    0.00769   -0.00920
 43 Cu    0.01454    0.00691   -0.03126
 44 Cu    0.00379    0.03105   -0.02253
 45 Cu    0.04080    0.00574   -0.04064
 46 Cu    0.01530    0.02936   -0.03392
 47 Cu   -0.02051    0.00083    0.04769
 48 H     0.29738    0.31445    0.06223
 49 H    -0.12628    0.09735   -0.00567
 50 H    -7.51147   -0.96202    2.83541
 51 H     0.02993   -0.01226   -0.48306
 52 H    -0.33122    0.15962    1.14895
 53 H     0.41281    0.70517   -0.41905
 54 H     0.20361   -0.19107   -1.66892
 55 H    -0.45790   -0.70702   -0.26817
 56 H    -0.52278    0.61600   -0.21716
 57 H    -0.01982   -0.09569    0.11268
 58 H    -0.06815    0.06348   -0.40410
 59 H     0.39953   -0.38419   -0.21455
 60 H     0.70227   -0.41117   -0.65177
 61 H    -0.22534   -0.20852    0.93126
 62 H     0.43055   -0.19139    0.07893
 63 H     0.53158   -0.23656    1.50500
 64 H    -0.23808   -0.51449   -0.33812
 65 H    -0.59138    0.49576   -0.23124
 66 O     8.03499    0.77648   -2.51196
 67 O    -0.14047    0.09077   -0.93940
 68 O    -1.11099    0.47073   -1.82158
 69 O     0.81619    0.06870    1.06824
 70 O     0.30589    0.50822    0.46958
 71 O    -0.60044    0.29056   -0.57145
 72 O    -0.18508   -0.96911    1.82571
 73 O    -0.03239    0.33662    1.27262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154222    1.488419   14.207576    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447768    3.705874   14.194701    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745790    1.489901   14.204022    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015477    3.710954   14.183668    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306077    4.430708   16.340410    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039577    2.233780   16.341464    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718350    4.459395   16.280590    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.457460    2.222173   16.290638    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735438    5.938202   14.196609    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018649    8.164245   14.194584    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303272    5.924414   14.205189    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589401    8.166255   14.191892    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590795    6.673693   16.276814    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302480    8.880117   16.291448    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021683    6.673443   16.300201    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304397    1.477865   14.184090    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593804    3.711271   14.183719    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180755    4.464426   16.278731    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.607732    2.216764   16.330747    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163829    5.936497   14.192218    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449316    8.153989   14.189401    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732261    8.903428   16.282689    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447448    6.678339   16.305188    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166943    8.895349   16.279206    ( 0.0000,  0.0000,  0.0000)
  48 H      0.199147    1.636991   19.723610    ( 0.0000,  0.0000,  0.0000)
  49 H      6.396622    2.899473   17.285588    ( 0.0000,  0.0000,  0.0000)
  50 H      6.551364    2.358945   19.858141    ( 0.0000,  0.0000,  0.0000)
  51 H      3.115248    4.592401   19.862779    ( 0.0000,  0.0000,  0.0000)
  52 H      4.100913    4.543145   18.578102    ( 0.0000,  0.0000,  0.0000)
  53 H      0.618036    3.906745   19.814607    ( 0.0000,  0.0000,  0.0000)
  54 H      1.246482    4.801375   18.662346    ( 0.0000,  0.0000,  0.0000)
  55 H      4.739270    1.497333   20.028489    ( 0.0000,  0.0000,  0.0000)
  56 H      4.750159    3.101230   20.035607    ( 0.0000,  0.0000,  0.0000)
  57 H      0.293488    5.965658   19.700834    ( 0.0000,  0.0000,  0.0000)
  58 H      7.392593    6.882491   18.487185    ( 0.0000,  0.0000,  0.0000)
  59 H      6.265677    6.786598   19.951336    ( 0.0000,  0.0000,  0.0000)
  60 H      3.106101    9.045977   19.857972    ( 0.0000,  0.0000,  0.0000)
  61 H      4.101231    8.994119   18.581213    ( 0.0000,  0.0000,  0.0000)
  62 H      0.670030    8.417237   19.833340    ( 0.0000,  0.0000,  0.0000)
  63 H      1.238317    9.264661   18.646636    ( 0.0000,  0.0000,  0.0000)
  64 H      4.750891    5.911401   20.031971    ( 0.0000,  0.0000,  0.0000)
  65 H      4.756982    7.591215   20.040820    ( 0.0000,  0.0000,  0.0000)
  66 O      7.466634    2.515361   19.539833    ( 0.0000,  0.0000,  0.0000)
  67 O      4.084833    4.582251   19.585543    ( 0.0000,  0.0000,  0.0000)
  68 O      1.302917    0.285701   19.652629    ( 0.0000,  0.0000,  0.0000)
  69 O      5.108942    2.295349   20.481265    ( 0.0000,  0.0000,  0.0000)
  70 O      7.484696    6.877541   19.506101    ( 0.0000,  0.0000,  0.0000)
  71 O      4.084060    8.932381   19.583231    ( 0.0000,  0.0000,  0.0000)
  72 O      1.165351    4.783453   19.642271    ( 0.0000,  0.0000,  0.0000)
  73 O      5.223707    6.748980   20.393545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:00:17  -1.88   +inf  -270.506040    34            
iter:   2  10:00:35  -2.80  -2.29  -270.285604    4             
iter:   3  10:00:54  -3.36  -2.35  -270.070259    3             
iter:   4  10:01:12  -2.61  -2.51  -269.844615    4             
iter:   5  10:01:30  -3.68  -2.66  -269.780126    4             
iter:   6  10:01:48  -3.57  -2.88  -269.768452    3             
iter:   7  10:02:06  -4.01  -3.04  -269.765487    3             
iter:   8  10:02:24  -4.02  -3.07  -269.755453    3             
iter:   9  10:02:43  -4.67  -3.40  -269.752175    3             
iter:  10  10:03:01  -4.58  -3.38  -269.753241    3             
iter:  11  10:03:19  -5.54  -3.51  -269.751461    2             
iter:  12  10:03:38  -5.05  -3.68  -269.751258    3             
iter:  13  10:03:56  -5.40  -3.86  -269.751662    3             
iter:  14  10:04:14  -6.47  -3.96  -269.751312    3             
iter:  15  10:04:32  -5.67  -4.07  -269.750865    3             
iter:  16  10:04:50  -6.59  -4.29  -269.750891    2             
iter:  17  10:05:08  -6.33  -4.31  -269.750871    2             
iter:  18  10:05:27  -7.69  -4.36  -269.750874    2             

Converged after 18 iterations.

Dipole moment: (42.043011, -15.730254, 0.065402) |e|*Ang

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

Kinetic:       -604.888507
Potential:     +453.367858
External:        +0.000000
XC:            -128.919520
Entropy (-ST):   -0.517775
Local:          +10.948183
--------------------------
Free energy:   -270.009761
Extrapolated:  -269.750874

Fermi level: -2.27664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54291    0.23370
  0   296     -2.50493    0.22686
  0   297     -2.36780    0.17833
  0   298     -2.03841    0.02113

  1   295     -2.59817    0.24035
  1   296     -2.55680    0.23569
  1   297     -2.45077    0.21271
  1   298     -2.37830    0.18358


No gap

Forces in eV/Ang:
  0 Cu    0.00350   -0.00052    0.03940
  1 Cu   -0.00596   -0.00229    0.05322
  2 Cu   -0.00221   -0.00518    0.04187
  3 Cu    0.00445    0.00054    0.03316
  4 Cu   -0.02007   -0.00667   -0.05500
  5 Cu   -0.00183    0.01831    0.06913
  6 Cu    0.00187   -0.00374   -0.04604
  7 Cu   -0.01800   -0.00374   -0.06418
  8 Cu   -0.00257    0.00724    0.00515
  9 Cu    0.00581   -0.01523   -0.04117
 10 Cu    0.03261    0.01783    0.02984
 11 Cu    0.01344   -0.01419    0.01851
 12 Cu    0.00999    0.05093    0.04427
 13 Cu   -0.04295   -0.05044    0.04572
 14 Cu    0.00768    0.00538   -0.06881
 15 Cu    0.04378   -0.00840   -0.01427
 16 Cu   -0.00017    0.00223    0.04885
 17 Cu    0.01140    0.00018    0.04128
 18 Cu    0.00543   -0.00036    0.03663
 19 Cu   -0.00710    0.00044    0.04214
 20 Cu   -0.00246   -0.01607    0.00552
 21 Cu   -0.00133    0.02595   -0.06188
 22 Cu   -0.00482    0.02319   -0.06003
 23 Cu    0.00111    0.00871   -0.00516
 24 Cu    0.00249   -0.01693   -0.01904
 25 Cu   -0.01016   -0.04448    0.03502
 26 Cu   -0.00382   -0.00878   -0.04938
 27 Cu   -0.00095   -0.04970   -0.06355
 28 Cu    0.00549   -0.04233   -0.02300
 29 Cu    0.00424   -0.04748    0.00250
 30 Cu    0.00029    0.00192    0.05078
 31 Cu    0.00302   -0.00121    0.04702
 32 Cu    0.02301    0.00638   -0.06939
 33 Cu    0.01844   -0.01416   -0.05662
 34 Cu    0.00158    0.01574    0.02955
 35 Cu   -0.01888   -0.01426    0.02638
 36 Cu    0.00620    0.00510   -0.08760
 37 Cu    0.09967   -0.05910    0.02068
 38 Cu   -0.00326    0.00435    0.04363
 39 Cu   -0.00286    0.00527    0.05872
 40 Cu   -0.00608    0.00587   -0.03476
 41 Cu    0.00952    0.00213   -0.03590
 42 Cu    0.00733    0.00716   -0.00346
 43 Cu    0.01113    0.00822   -0.03365
 44 Cu    0.00300    0.00148   -0.03043
 45 Cu    0.02465    0.00229   -0.07732
 46 Cu    0.00771    0.01553   -0.00566
 47 Cu   -0.00650   -0.02342   -0.04381
 48 H     0.40867    0.33067    0.03126
 49 H    -0.29178    0.17286   -0.22641
 50 H    -1.48737    0.16510    0.74756
 51 H     0.07158   -0.01683   -0.40601
 52 H    -0.24563    0.06460    0.06786
 53 H     0.10033    0.03409   -0.33872
 54 H     0.12824   -0.18692   -0.86622
 55 H    -0.33737   -0.18598   -0.03760
 56 H    -0.37424    0.13723   -0.01654
 57 H     0.09907    0.23746   -0.09112
 58 H     0.09153    0.06448    0.31915
 59 H    -0.10481   -0.05622    0.26043
 60 H     0.25157   -0.19769   -0.50489
 61 H    -0.20404   -0.06863   -0.03354
 62 H     0.50842    0.08545   -0.15465
 63 H     0.16943   -0.07039    0.25668
 64 H    -0.17428   -0.12035   -0.03142
 65 H    -0.37754    0.15258    0.01056
 66 O     1.94261    0.28180   -0.38722
 67 O    -0.42924    0.16033   -0.07907
 68 O    -0.25225   -0.37471   -0.29587
 69 O     0.51140    0.04289    0.54395
 70 O    -0.19950    0.05819   -0.11056
 71 O    -0.58892   -0.13090    0.09430
 72 O     0.02357   -0.48073    0.96292
 73 O     0.52769    0.16929    0.35528

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       OHO      |  
 |    |         H   H  O |  
 |   H|O   H             |  
 |   H|      OHO   H   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      |  
 |    |                  |  
 |    |                  |  
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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     1.146366    1.493219   14.217201    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447744    3.700282   14.186439    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.759746    1.497344   14.214216    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015030    3.709674   14.176521    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308744    4.421107   16.381592    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.050164    2.232763   16.384302    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707429    4.465996   16.258545    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470438    2.217681   16.284323    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736981    5.941313   14.195262    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018583    8.163352   14.189785    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300931    5.908761   14.217111    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588701    8.168096   14.181175    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590876    6.662193   16.251859    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301365    8.856070   16.284133    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024494    6.662784   16.304536    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304711    1.476055   14.179133    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593852    3.709994   14.177872    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.194871    4.474957   16.254152    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638906    2.199560   16.358754    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165378    5.938335   14.183526    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450125    8.148009   14.179361    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734668    8.903894   16.261154    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447979    6.680810   16.311416    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.168689    8.886463   16.258414    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290229    1.773433   19.720174    ( 0.0000,  0.0000,  0.0000)
  49 H      6.297459    2.956040   17.189616    ( 0.0000,  0.0000,  0.0000)
  50 H      6.581968    2.482069   19.918533    ( 0.0000,  0.0000,  0.0000)
  51 H      3.035858    4.592107   19.808272    ( 0.0000,  0.0000,  0.0000)
  52 H      4.056486    4.551926   18.537424    ( 0.0000,  0.0000,  0.0000)
  53 H      0.593793    3.810718   19.747783    ( 0.0000,  0.0000,  0.0000)
  54 H      1.264281    4.775424   18.617425    ( 0.0000,  0.0000,  0.0000)
  55 H      4.680486    1.520801   20.073726    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692052    3.075262   20.078318    ( 0.0000,  0.0000,  0.0000)
  57 H      0.383221    6.047907   19.642822    ( 0.0000,  0.0000,  0.0000)
  58 H      7.426599    6.905527   18.536834    ( 0.0000,  0.0000,  0.0000)
  59 H      6.201781    6.839574   20.065304    ( 0.0000,  0.0000,  0.0000)
  60 H      3.031029    9.022676   19.787674    ( 0.0000,  0.0000,  0.0000)
  61 H      4.061855    8.984917   18.537391    ( 0.0000,  0.0000,  0.0000)
  62 H      0.742411    8.373334   19.797429    ( 0.0000,  0.0000,  0.0000)
  63 H      1.253465    9.258339   18.669661    ( 0.0000,  0.0000,  0.0000)
  64 H      4.726412    5.915051   20.085511    ( 0.0000,  0.0000,  0.0000)
  65 H      4.705057    7.598335   20.095501    ( 0.0000,  0.0000,  0.0000)
  66 O      7.631983    2.626558   19.556998    ( 0.0000,  0.0000,  0.0000)
  67 O      4.015961    4.632903   19.532690    ( 0.0000,  0.0000,  0.0000)
  68 O      1.428050    0.172979   19.621196    ( 0.0000,  0.0000,  0.0000)
  69 O      5.094218    2.297069   20.598073    ( 0.0000,  0.0000,  0.0000)
  70 O      7.432819    6.840180   19.496985    ( 0.0000,  0.0000,  0.0000)
  71 O      4.002166    8.842837   19.541304    ( 0.0000,  0.0000,  0.0000)
  72 O      1.196674    4.682091   19.692025    ( 0.0000,  0.0000,  0.0000)
  73 O      5.300636    6.768033   20.389580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:05:58  -1.35   +inf  -270.083806    4             
iter:   2  10:06:16  -2.75  -2.24  -269.881428    3             
iter:   3  10:06:35  -2.12  -2.30  -269.616491    4             
iter:   4  10:06:53  -3.11  -2.36  -269.336517    3             
iter:   5  10:07:11  -3.35  -2.47  -269.211518    3             
iter:   6  10:07:29  -3.19  -2.69  -269.199742    3             
iter:   7  10:07:47  -3.80  -2.87  -269.162468    3             
iter:   8  10:08:05  -4.21  -3.06  -269.152347    2             
iter:   9  10:08:23  -4.03  -3.24  -269.154677    2             
iter:  10  10:08:42  -4.47  -3.31  -269.160774    3             
iter:  11  10:09:00  -4.80  -3.47  -269.152691    3             
iter:  12  10:09:18  -4.58  -3.62  -269.149584    2             
iter:  13  10:09:36  -5.60  -3.77  -269.149778    2             
iter:  14  10:09:54  -6.19  -3.82  -269.149649    2             
iter:  15  10:10:12  -5.76  -3.97  -269.149571    2             
iter:  16  10:10:30  -6.51  -4.12  -269.149491    2             
iter:  17  10:10:49  -6.64  -4.30  -269.149485    2             
iter:  18  10:11:07  -6.77  -4.37  -269.149496    2             
iter:  19  10:11:25  -7.08  -4.56  -269.149463    2             
iter:  20  10:11:43  -7.29  -4.67  -269.149481    2             
iter:  21  10:12:01  -8.27  -4.82  -269.149470    2             

Converged after 21 iterations.

Dipole moment: (37.874257, -7.106734, 0.126084) |e|*Ang

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

Kinetic:       -604.086976
Potential:     +452.956485
External:        +0.000000
XC:            -128.743804
Entropy (-ST):   -0.517848
Local:          +10.983749
--------------------------
Free energy:   -269.408394
Extrapolated:  -269.149470

Fermi level: -2.22594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49667    0.23436
  0   296     -2.44660    0.22521
  0   297     -2.31718    0.17838
  0   298     -1.99685    0.02297

  1   295     -2.55481    0.24101
  1   296     -2.50345    0.23533
  1   297     -2.39571    0.21131
  1   298     -2.32519    0.18240


No gap

Forces in eV/Ang:
  0 Cu    0.00382   -0.00154    0.03708
  1 Cu   -0.00751   -0.00146    0.04501
  2 Cu   -0.00290   -0.00721    0.03822
  3 Cu    0.00549    0.00167    0.03042
  4 Cu   -0.02089   -0.02070   -0.07446
  5 Cu    0.00355    0.03595    0.09492
  6 Cu    0.00306   -0.00415   -0.06063
  7 Cu   -0.02890   -0.00137   -0.06927
  8 Cu    0.06357   -0.01777   -0.06707
  9 Cu    0.01634    0.00072   -0.05624
 10 Cu   -0.02642   -0.01516   -0.03041
 11 Cu    0.03814   -0.02209    0.08740
 12 Cu    0.01584    0.37742   -0.30637
 13 Cu   -0.38327   -0.26302   -0.31303
 14 Cu    0.10346   -0.05666   -0.03183
 15 Cu    0.01745    0.00270    0.02765
 16 Cu    0.00041    0.00408    0.04650
 17 Cu    0.01080    0.00062    0.03728
 18 Cu    0.00458   -0.00112    0.03578
 19 Cu   -0.00595    0.00045    0.03999
 20 Cu   -0.00734   -0.04269    0.00731
 21 Cu    0.00706    0.03774   -0.06298
 22 Cu   -0.02053    0.03003   -0.06438
 23 Cu   -0.00400   -0.00629   -0.01351
 24 Cu    0.02061   -0.04804   -0.02018
 25 Cu   -0.01361    0.00715   -0.01909
 26 Cu   -0.01407   -0.04350   -0.03291
 27 Cu    0.02128   -0.03238   -0.00888
 28 Cu    0.03242    0.08334   -0.00878
 29 Cu   -0.03080   -0.02273   -0.04151
 30 Cu    0.00081   -0.00136    0.04733
 31 Cu    0.00365   -0.00002    0.04467
 32 Cu    0.03307    0.01575   -0.08136
 33 Cu    0.01749   -0.02477   -0.06848
 34 Cu    0.01310    0.04401    0.12796
 35 Cu   -0.04251   -0.03078    0.11430
 36 Cu   -0.08336   -0.07963    0.05875
 37 Cu   -0.05655    0.01777   -0.05720
 38 Cu   -0.00326    0.00474    0.03831
 39 Cu   -0.00357    0.00538    0.05243
 40 Cu   -0.00732    0.00429   -0.07908
 41 Cu    0.01565   -0.00328   -0.06462
 42 Cu    0.01471    0.00913   -0.02300
 43 Cu    0.01535   -0.00081   -0.03939
 44 Cu    0.00334    0.05833   -0.00366
 45 Cu    0.04672   -0.00685   -0.00732
 46 Cu    0.01930    0.03088   -0.04886
 47 Cu   -0.01795   -0.01167    0.02514
 48 H     1.40440   -2.01242    0.55776
 49 H     0.15535   -0.03961    0.31366
 50 H     1.84039    0.39922   -0.39148
 51 H    -0.04381    0.01606   -0.47026
 52 H    -0.21339    0.14283   -0.21715
 53 H     0.20710   -0.11745    0.09305
 54 H    -0.00393   -0.36537    2.23152
 55 H     0.46121    0.21149    0.73601
 56 H     0.18791   -0.12298    0.68899
 57 H    -0.27600   -0.22969    0.41237
 58 H    -0.26173    0.26306   -1.84984
 59 H     3.04758   -0.24111   -1.50414
 60 H    -0.10591   -0.40287   -0.35972
 61 H    -0.11152   -0.25966    0.36411
 62 H     0.07777   -0.47892    0.14972
 63 H     0.18032    0.12618   -0.82347
 64 H     0.88142    0.33108   -0.09458
 65 H     0.46193   -0.15264   -0.03416
 66 O    -3.84795    1.06484    0.42178
 67 O    -0.01646    0.04417    0.89782
 68 O    -0.69398    0.53520    0.53407
 69 O    -0.15738    0.02057   -1.32953
 70 O     1.81120    0.22817    1.39886
 71 O     0.60241    0.44996    0.05392
 72 O     0.88067    0.89187   -2.49328
 73 O    -5.80883   -0.19855    2.06399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151602    1.490020   14.210787    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447760    3.704008   14.191945    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750445    1.492384   14.207423    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015328    3.710527   14.181284    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306967    4.427505   16.354147    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.043109    2.233441   16.355754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714707    4.461597   16.273237    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.461789    2.220675   16.288531    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735953    5.939240   14.196159    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018627    8.163947   14.192983    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302491    5.919192   14.209165    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589168    8.166869   14.188317    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.590822    6.669857   16.268490    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302108    8.872096   16.289008    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022621    6.669887   16.301647    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304502    1.477261   14.182436    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593820    3.710845   14.181769    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.185463    4.467939   16.270532    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618131    2.211025   16.340090    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164346    5.937110   14.189318    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449586    8.151995   14.186052    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733064    8.903583   16.275505    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447625    6.679163   16.307266    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167526    8.892385   16.272271    ( 0.0000,  0.0000,  0.0000)
  48 H      0.229530    1.682504   19.722464    ( 0.0000,  0.0000,  0.0000)
  49 H      6.363544    2.918342   17.253574    ( 0.0000,  0.0000,  0.0000)
  50 H      6.561573    2.400016   19.878286    ( 0.0000,  0.0000,  0.0000)
  51 H      3.088766    4.592303   19.844597    ( 0.0000,  0.0000,  0.0000)
  52 H      4.086093    4.546074   18.564533    ( 0.0000,  0.0000,  0.0000)
  53 H      0.609949    3.874713   19.792316    ( 0.0000,  0.0000,  0.0000)
  54 H      1.252419    4.792719   18.647362    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719661    1.505161   20.043579    ( 0.0000,  0.0000,  0.0000)
  56 H      4.730776    3.092568   20.049854    ( 0.0000,  0.0000,  0.0000)
  57 H      0.323421    5.993094   19.681483    ( 0.0000,  0.0000,  0.0000)
  58 H      7.403936    6.890176   18.503747    ( 0.0000,  0.0000,  0.0000)
  59 H      6.244363    6.804269   19.989353    ( 0.0000,  0.0000,  0.0000)
  60 H      3.081059    9.038204   19.834523    ( 0.0000,  0.0000,  0.0000)
  61 H      4.088096    8.991049   18.566595    ( 0.0000,  0.0000,  0.0000)
  62 H      0.694174    8.402592   19.821361    ( 0.0000,  0.0000,  0.0000)
  63 H      1.243370    9.262552   18.654317    ( 0.0000,  0.0000,  0.0000)
  64 H      4.742726    5.912619   20.049831    ( 0.0000,  0.0000,  0.0000)
  65 H      4.739661    7.593590   20.059060    ( 0.0000,  0.0000,  0.0000)
  66 O      7.521790    2.552453   19.545559    ( 0.0000,  0.0000,  0.0000)
  67 O      4.061859    4.599147   19.567912    ( 0.0000,  0.0000,  0.0000)
  68 O      1.344658    0.248100   19.642144    ( 0.0000,  0.0000,  0.0000)
  69 O      5.104030    2.295923   20.520229    ( 0.0000,  0.0000,  0.0000)
  70 O      7.467391    6.865078   19.503060    ( 0.0000,  0.0000,  0.0000)
  71 O      4.056742    8.902512   19.569245    ( 0.0000,  0.0000,  0.0000)
  72 O      1.175800    4.749641   19.658868    ( 0.0000,  0.0000,  0.0000)
  73 O      5.249369    6.755336   20.392223    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:12:33  -1.68   +inf  -270.980210    33            
iter:   2  10:12:51  -2.64  -2.18  -270.658037    4             
iter:   3  10:13:09  -3.26  -2.25  -270.366770    3             
iter:   4  10:13:27  -2.71  -2.41  -270.076313    4             
iter:   5  10:13:46  -3.31  -2.56  -269.996858    3             
iter:   6  10:14:04  -3.58  -2.70  -269.965146    2             
iter:   7  10:14:22  -3.54  -2.95  -269.967679    2             
iter:   8  10:14:40  -4.58  -3.01  -269.956126    3             
iter:   9  10:14:58  -4.05  -3.10  -269.945836    3             
iter:  10  10:15:16  -5.18  -3.31  -269.945011    3             
iter:  11  10:15:35  -4.75  -3.41  -269.945749    3             
iter:  12  10:15:53  -5.52  -3.44  -269.944171    3             
iter:  13  10:16:11  -4.82  -3.70  -269.944988    3             
iter:  14  10:16:29  -5.43  -3.70  -269.943785    3             
iter:  15  10:16:47  -6.16  -4.16  -269.943781    2             
iter:  16  10:17:05  -6.28  -4.09  -269.943817    2             
iter:  17  10:17:23  -6.67  -4.37  -269.943771    2             
iter:  18  10:17:42  -6.91  -4.36  -269.943763    2             
iter:  19  10:18:00  -7.13  -4.67  -269.943760    2             
iter:  20  10:18:18  -8.22  -4.86  -269.943761    2             

Converged after 20 iterations.

Dipole moment: (41.952388, -13.284047, 0.083457) |e|*Ang

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

Kinetic:       -605.923056
Potential:     +453.987946
External:        +0.000000
XC:            -128.723769
Entropy (-ST):   -0.517648
Local:          +10.973941
--------------------------
Free energy:   -270.202585
Extrapolated:  -269.943761

Fermi level: -2.26052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52834    0.23393
  0   296     -2.48599    0.22626
  0   297     -2.35178    0.17838
  0   298     -2.02549    0.02176

  1   295     -2.58464    0.24059
  1   296     -2.53990    0.23558
  1   297     -2.43321    0.21225
  1   298     -2.36138    0.18318


No gap

Forces in eV/Ang:
  0 Cu    0.00306   -0.00078    0.03781
  1 Cu   -0.00701   -0.00160    0.04956
  2 Cu   -0.00198   -0.00576    0.03952
  3 Cu    0.00471    0.00089    0.03071
  4 Cu   -0.02001   -0.01041   -0.06172
  5 Cu    0.00039    0.02417    0.07775
  6 Cu    0.00195   -0.00285   -0.05074
  7 Cu   -0.02184   -0.00305   -0.06567
  8 Cu    0.01960   -0.00040   -0.01423
  9 Cu    0.00823   -0.00833   -0.04311
 10 Cu    0.01318    0.00707    0.01399
 11 Cu    0.02265   -0.01670    0.04632
 12 Cu    0.00492    0.12807   -0.06091
 13 Cu   -0.12993   -0.09754   -0.05930
 14 Cu    0.03876   -0.01638   -0.05556
 15 Cu    0.03403   -0.00708    0.00110
 16 Cu   -0.00000    0.00298    0.04751
 17 Cu    0.01143    0.00008    0.03900
 18 Cu    0.00496   -0.00068    0.03593
 19 Cu   -0.00690    0.00021    0.04083
 20 Cu   -0.00441   -0.02596    0.00746
 21 Cu    0.00153    0.02963   -0.06168
 22 Cu   -0.01040    0.02523   -0.06070
 23 Cu   -0.00079    0.00276   -0.00716
 24 Cu    0.00945   -0.02776   -0.01811
 25 Cu   -0.01071   -0.02755    0.01899
 26 Cu   -0.00863   -0.02117   -0.04190
 27 Cu    0.00710   -0.04041   -0.04667
 28 Cu    0.01547   -0.00342   -0.01881
 29 Cu   -0.00899   -0.03830   -0.00925
 30 Cu    0.00056    0.00066    0.04861
 31 Cu    0.00380   -0.00053    0.04531
 32 Cu    0.02617    0.00942   -0.07329
 33 Cu    0.01813   -0.01681   -0.06063
 34 Cu    0.00521    0.02603    0.06639
 35 Cu   -0.02701   -0.01935    0.05984
 36 Cu   -0.01932   -0.02436   -0.03796
 37 Cu    0.05142   -0.03482   -0.00637
 38 Cu   -0.00303    0.00433    0.04108
 39 Cu   -0.00315    0.00524    0.05608
 40 Cu   -0.00625    0.00466   -0.04920
 41 Cu    0.01158   -0.00022   -0.04501
 42 Cu    0.01006    0.00783   -0.00916
 43 Cu    0.01245    0.00347   -0.03440
 44 Cu    0.00364    0.02028   -0.01982
 45 Cu    0.02732   -0.00148   -0.05216
 46 Cu    0.01256    0.02342   -0.01508
 47 Cu   -0.00716   -0.01788   -0.02007
 48 H     0.71055   -0.35756    0.20238
 49 H    -0.17321    0.11380   -0.08052
 50 H    -0.00788    0.32353    0.24175
 51 H     0.04330   -0.00544   -0.43542
 52 H    -0.24112    0.09260   -0.03576
 53 H     0.09778   -0.03555   -0.20130
 54 H     0.06096   -0.21983    0.37768
 55 H    -0.07343   -0.04182    0.20967
 56 H    -0.19478    0.04410    0.20114
 57 H    -0.02948    0.01558    0.09861
 58 H    -0.06033    0.08577   -0.31093
 59 H     0.39210   -0.21478   -0.18397
 60 H     0.09917   -0.26176   -0.46244
 61 H    -0.17883   -0.12041    0.07500
 62 H     0.36165   -0.12002   -0.06487
 63 H     0.18303   -0.03280   -0.18672
 64 H     0.15474    0.04583   -0.01853
 65 H    -0.13890    0.05512    0.01308
 66 O    -0.36443    0.36592    0.04765
 67 O    -0.31339    0.11091    0.26643
 68 O    -0.45520   -0.08935    0.07353
 69 O     0.29590    0.01516    0.01399
 70 O     0.48441    0.26821    0.33242
 71 O    -0.16750    0.09825    0.11011
 72 O     0.35686   -0.15239   -0.47078
 73 O    -0.94032    0.08446    0.70976

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.149850    1.492275   14.213954    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448587    3.700487   14.183618    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758427    1.496661   14.213731    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017441    3.708213   14.182635    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308720    4.435894   16.367615    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.035040    2.223088   16.370194    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713491    4.463091   16.257227    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471416    2.217804   16.285636    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736615    5.941016   14.194788    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019543    8.160690   14.188860    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300288    5.908936   14.216812    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587962    8.165580   14.178981    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591531    6.660204   16.251842    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303107    8.860346   16.283622    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023067    6.660890   16.302830    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305175    1.479088   14.186873    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591061    3.708259   14.185120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190190    4.470497   16.255077    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.638360    2.199199   16.352638    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166344    5.938361   14.181705    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450340    8.151200   14.179282    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737027    8.903692   16.260051    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449173    6.682695   16.308673    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167624    8.886424   16.260371    ( 0.0000,  0.0000,  0.0000)
  48 H      0.346439    1.710914   19.741227    ( 0.0000,  0.0000,  0.0000)
  49 H      6.298565    2.956901   17.199652    ( 0.0000,  0.0000,  0.0000)
  50 H      6.575379    2.492844   19.931930    ( 0.0000,  0.0000,  0.0000)
  51 H      3.045540    4.591909   19.776882    ( 0.0000,  0.0000,  0.0000)
  52 H      4.040138    4.559649   18.546083    ( 0.0000,  0.0000,  0.0000)
  53 H      0.605508    3.819773   19.741127    ( 0.0000,  0.0000,  0.0000)
  54 H      1.266469    4.758232   18.669260    ( 0.0000,  0.0000,  0.0000)
  55 H      4.683894    1.514041   20.087100    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683036    3.082922   20.091144    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363626    6.035210   19.662912    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414897    6.909607   18.497783    ( 0.0000,  0.0000,  0.0000)
  59 H      6.253960    6.808810   20.027031    ( 0.0000,  0.0000,  0.0000)
  60 H      3.045745    9.001010   19.756396    ( 0.0000,  0.0000,  0.0000)
  61 H      4.050808    8.974570   18.557743    ( 0.0000,  0.0000,  0.0000)
  62 H      0.760855    8.361158   19.798906    ( 0.0000,  0.0000,  0.0000)
  63 H      1.268409    9.255844   18.652457    ( 0.0000,  0.0000,  0.0000)
  64 H      4.745936    5.920451   20.074397    ( 0.0000,  0.0000,  0.0000)
  65 H      4.699996    7.601347   20.087190    ( 0.0000,  0.0000,  0.0000)
  66 O      7.556360    2.641369   19.561057    ( 0.0000,  0.0000,  0.0000)
  67 O      4.007923    4.634373   19.562228    ( 0.0000,  0.0000,  0.0000)
  68 O      1.363578    0.195828   19.627278    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133676    2.297819   20.572749    ( 0.0000,  0.0000,  0.0000)
  70 O      7.481774    6.872064   19.533782    ( 0.0000,  0.0000,  0.0000)
  71 O      4.010764    8.868955   19.553264    ( 0.0000,  0.0000,  0.0000)
  72 O      1.229541    4.692743   19.628849    ( 0.0000,  0.0000,  0.0000)
  73 O      5.200280    6.772609   20.456165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:18:50  -1.73   +inf  -270.662908    4             
iter:   2  10:19:08  -2.87  -2.26  -270.429063    4             
iter:   3  10:19:26  -3.40  -2.32  -270.275371    3             
iter:   4  10:19:44  -2.69  -2.43  -270.037530    4             
iter:   5  10:20:02  -3.32  -2.59  -269.928143    4             
iter:   6  10:20:20  -3.50  -2.85  -269.919533    3             
iter:   7  10:20:39  -3.71  -2.96  -269.911556    3             
iter:   8  10:20:57  -4.45  -3.07  -269.899616    3             
iter:   9  10:21:15  -4.77  -3.31  -269.897391    3             
iter:  10  10:21:33  -4.46  -3.27  -269.897486    3             
iter:  11  10:21:51  -5.20  -3.49  -269.896545    3             
iter:  12  10:22:10  -5.69  -3.59  -269.895963    2             
iter:  13  10:22:28  -5.82  -3.69  -269.895712    3             
iter:  14  10:22:46  -5.18  -3.80  -269.895481    3             
iter:  15  10:23:04  -6.04  -3.85  -269.895522    2             
iter:  16  10:23:22  -6.06  -4.09  -269.895193    2             
iter:  17  10:23:40  -6.16  -4.24  -269.895184    2             
iter:  18  10:23:59  -7.03  -4.35  -269.895116    2             
iter:  19  10:24:17  -6.87  -4.51  -269.895088    2             
iter:  20  10:24:35  -7.75  -4.61  -269.895094    2             

Converged after 20 iterations.

Dipole moment: (41.735361, -9.242587, 0.047928) |e|*Ang

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

Kinetic:       -608.179917
Potential:     +455.539855
External:        +0.000000
XC:            -127.971325
Entropy (-ST):   -0.517761
Local:          +10.975174
--------------------------
Free energy:   -270.153975
Extrapolated:  -269.895094

Fermi level: -2.28767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.54938    0.23299
  0   296     -2.51459    0.22657
  0   297     -2.37786    0.17783
  0   298     -2.05734    0.02271

  1   295     -2.61419    0.24080
  1   296     -2.56359    0.23511
  1   297     -2.45662    0.21104
  1   298     -2.38884    0.18334


No gap

Forces in eV/Ang:
  0 Cu    0.00284    0.00091    0.03742
  1 Cu   -0.00731   -0.00050    0.04779
  2 Cu   -0.00275   -0.00582    0.04000
  3 Cu    0.00555    0.00056    0.03056
  4 Cu   -0.01262   -0.01788   -0.06721
  5 Cu    0.00537    0.03652    0.08642
  6 Cu    0.00450   -0.00610   -0.04338
  7 Cu   -0.01969    0.00258   -0.05887
  8 Cu    0.04089   -0.01949   -0.05063
  9 Cu    0.00728    0.00388   -0.02710
 10 Cu   -0.02283   -0.02035   -0.05215
 11 Cu    0.01902   -0.01350    0.03076
 12 Cu   -0.00289    0.16322   -0.19027
 13 Cu   -0.16980   -0.11534   -0.19989
 14 Cu    0.05385   -0.04079   -0.00928
 15 Cu   -0.01540   -0.00294    0.01468
 16 Cu   -0.00059    0.00338    0.04865
 17 Cu    0.00982   -0.00015    0.03830
 18 Cu    0.00594   -0.00179    0.03513
 19 Cu   -0.00413   -0.00154    0.04089
 20 Cu   -0.00821   -0.04344    0.00044
 21 Cu    0.00638    0.02866   -0.05729
 22 Cu   -0.02027    0.02026   -0.05652
 23 Cu   -0.00530   -0.00689   -0.01411
 24 Cu    0.02026   -0.02516   -0.01810
 25 Cu   -0.00697    0.01383   -0.04947
 26 Cu   -0.00564   -0.02057   -0.02641
 27 Cu    0.01094    0.01626    0.07392
 28 Cu    0.03307    0.02989   -0.00842
 29 Cu   -0.01460    0.01186   -0.01732
 30 Cu    0.00166   -0.00022    0.04790
 31 Cu    0.00312    0.00001    0.04476
 32 Cu    0.02386    0.02133   -0.07544
 33 Cu    0.00791   -0.01922   -0.06243
 34 Cu    0.01748    0.00525    0.07303
 35 Cu   -0.01199   -0.01824    0.05676
 36 Cu   -0.03368   -0.06626   -0.03575
 37 Cu   -0.12085    0.05611   -0.00547
 38 Cu   -0.00373    0.00509    0.04062
 39 Cu   -0.00458    0.00443    0.05270
 40 Cu   -0.00522    0.00447   -0.08130
 41 Cu    0.01463   -0.00348   -0.06498
 42 Cu    0.01555    0.00946   -0.03040
 43 Cu    0.01102   -0.00754   -0.02407
 44 Cu   -0.00143    0.03653   -0.01191
 45 Cu    0.01641   -0.02967   -0.00242
 46 Cu    0.01466    0.01679   -0.04623
 47 Cu   -0.00567   -0.01750    0.02489
 48 H    -0.98892    2.12191   -0.23301
 49 H     0.07961   -0.01951    0.14053
 50 H     0.73822    0.05886   -0.02385
 51 H    -1.10444    0.05053    0.11114
 52 H    -0.03522    0.13988    0.51228
 53 H     0.17844    0.03610   -0.01235
 54 H     0.23198   -0.00132   -1.71704
 55 H     0.55926    0.37252    0.69119
 56 H     0.36831   -0.37085    0.73483
 57 H     0.09080   -0.47696    0.35156
 58 H    -0.08404    0.07862    0.76587
 59 H    -0.52227   -0.15468    0.27866
 60 H    -0.77911   -0.18738    0.10461
 61 H     0.08494   -0.14133   -0.13516
 62 H    -0.81927   -1.29871    0.19736
 63 H     0.04212   -0.08932   -0.50390
 64 H    -0.14688    0.16134    0.06355
 65 H    -0.14938   -0.05019   -0.03210
 66 O     0.34172   -2.48129    0.67446
 67 O     1.02255   -0.24529   -0.69327
 68 O     0.50156    1.75179    0.07776
 69 O    -0.86854    0.14160   -1.03743
 70 O    -0.07000    0.42223   -0.89372
 71 O     0.83315    0.35513   -0.04007
 72 O     0.11274   -0.01206    1.45892
 73 O     0.68511   -0.09267   -0.21379

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.150809    1.491041   14.212220    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448134    3.702414   14.188176    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754058    1.494320   14.210278    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016284    3.709480   14.181895    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307760    4.431302   16.360243    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.039457    2.228755   16.362290    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714156    4.462273   16.265990    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466147    2.219375   16.287221    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736253    5.940044   14.195538    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019042    8.162473   14.191117    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301494    5.914550   14.212626    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588622    8.166285   14.184091    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591143    6.665488   16.260955    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302560    8.866777   16.286570    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022823    6.665815   16.302182    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304806    1.478088   14.184445    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592571    3.709674   14.183286    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187603    4.469097   16.263537    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.627287    2.205672   16.345769    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165250    5.937676   14.185872    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449927    8.151635   14.182988    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734857    8.903632   16.268510    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448326    6.680762   16.307903    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167570    8.889687   16.266884    ( 0.0000,  0.0000,  0.0000)
  48 H      0.282446    1.695363   19.730957    ( 0.0000,  0.0000,  0.0000)
  49 H      6.334133    2.935795   17.229167    ( 0.0000,  0.0000,  0.0000)
  50 H      6.567822    2.442033   19.902567    ( 0.0000,  0.0000,  0.0000)
  51 H      3.069201    4.592125   19.813947    ( 0.0000,  0.0000,  0.0000)
  52 H      4.065293    4.552218   18.556182    ( 0.0000,  0.0000,  0.0000)
  53 H      0.607939    3.849846   19.769146    ( 0.0000,  0.0000,  0.0000)
  54 H      1.258779    4.777109   18.657274    ( 0.0000,  0.0000,  0.0000)
  55 H      4.703472    1.509181   20.063278    ( 0.0000,  0.0000,  0.0000)
  56 H      4.709168    3.088202   20.068543    ( 0.0000,  0.0000,  0.0000)
  57 H      0.341619    6.012157   19.673077    ( 0.0000,  0.0000,  0.0000)
  58 H      7.408897    6.898971   18.501047    ( 0.0000,  0.0000,  0.0000)
  59 H      6.248707    6.806325   20.006407    ( 0.0000,  0.0000,  0.0000)
  60 H      3.065075    9.021369   19.799160    ( 0.0000,  0.0000,  0.0000)
  61 H      4.071218    8.983590   18.562588    ( 0.0000,  0.0000,  0.0000)
  62 H      0.724356    8.383838   19.811197    ( 0.0000,  0.0000,  0.0000)
  63 H      1.254703    9.259516   18.653475    ( 0.0000,  0.0000,  0.0000)
  64 H      4.744179    5.916164   20.060950    ( 0.0000,  0.0000,  0.0000)
  65 H      4.721708    7.597101   20.071792    ( 0.0000,  0.0000,  0.0000)
  66 O      7.537437    2.592699   19.552574    ( 0.0000,  0.0000,  0.0000)
  67 O      4.037446    4.615091   19.565339    ( 0.0000,  0.0000,  0.0000)
  68 O      1.353222    0.224440   19.635415    ( 0.0000,  0.0000,  0.0000)
  69 O      5.117449    2.296781   20.544001    ( 0.0000,  0.0000,  0.0000)
  70 O      7.473901    6.868240   19.516965    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035931    8.887323   19.562011    ( 0.0000,  0.0000,  0.0000)
  72 O      1.200125    4.723888   19.645280    ( 0.0000,  0.0000,  0.0000)
  73 O      5.227150    6.763154   20.421165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:25:07  -2.27   +inf  -270.564025    4             
iter:   2  10:25:25  -2.93  -2.34  -270.385032    4             
iter:   3  10:25:43  -3.63  -2.42  -270.203678    3             
iter:   4  10:26:01  -3.36  -2.67  -270.115172    4             
iter:   5  10:26:19  -3.60  -2.82  -270.084040    3             
iter:   6  10:26:37  -4.18  -2.94  -270.071824    3             
iter:   7  10:26:56  -3.91  -3.17  -270.074934    3             
iter:   8  10:27:14  -5.12  -3.22  -270.070333    3             
iter:   9  10:27:32  -4.45  -3.30  -270.066072    3             
iter:  10  10:27:50  -5.52  -3.68  -270.065599    2             
iter:  11  10:28:08  -5.19  -3.75  -270.065696    3             
iter:  12  10:28:26  -6.01  -3.78  -270.065683    2             
iter:  13  10:28:44  -5.91  -3.98  -270.065330    2             
iter:  14  10:29:03  -6.34  -4.05  -270.065332    2             
iter:  15  10:29:21  -6.28  -4.25  -270.065315    2             
iter:  16  10:29:39  -7.10  -4.32  -270.065311    2             
iter:  17  10:29:57  -6.58  -4.51  -270.065311    2             
iter:  18  10:30:15  -7.41  -4.77  -270.065277    2             

Converged after 18 iterations.

Dipole moment: (41.915410, -11.602341, 0.067254) |e|*Ang

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

Kinetic:       -607.272236
Potential:     +454.832515
External:        +0.000000
XC:            -128.340168
Entropy (-ST):   -0.517702
Local:          +10.973463
--------------------------
Free energy:   -270.324128
Extrapolated:  -270.065277

Fermi level: -2.27265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.53756    0.23349
  0   296     -2.49895    0.22644
  0   297     -2.36352    0.17818
  0   298     -2.03969    0.02217

  1   295     -2.59785    0.24069
  1   296     -2.55053    0.23538
  1   297     -2.44366    0.21171
  1   298     -2.37371    0.18328


No gap

Forces in eV/Ang:
  0 Cu    0.00270   -0.00036    0.03777
  1 Cu   -0.00754   -0.00121    0.04848
  2 Cu   -0.00190   -0.00618    0.03958
  3 Cu    0.00527    0.00063    0.03080
  4 Cu   -0.01726   -0.01352   -0.06470
  5 Cu    0.00300    0.02969    0.08103
  6 Cu    0.00287   -0.00380   -0.04783
  7 Cu   -0.02172   -0.00075   -0.06347
  8 Cu    0.02908   -0.00904   -0.03053
  9 Cu    0.00869   -0.00236   -0.03550
 10 Cu   -0.00291   -0.00523   -0.01566
 11 Cu    0.02109   -0.01448    0.03939
 12 Cu    0.00191    0.13721   -0.11492
 13 Cu   -0.14298   -0.10197   -0.11499
 14 Cu    0.04292   -0.02546   -0.03635
 15 Cu    0.01153   -0.00415    0.00603
 16 Cu   -0.00041    0.00355    0.04795
 17 Cu    0.01090   -0.00005    0.03869
 18 Cu    0.00522   -0.00074    0.03582
 19 Cu   -0.00602   -0.00060    0.04139
 20 Cu   -0.00649   -0.03448    0.00367
 21 Cu    0.00325    0.02962   -0.06014
 22 Cu   -0.01468    0.02328   -0.05942
 23 Cu   -0.00151   -0.00195   -0.00944
 24 Cu    0.01457   -0.02746   -0.01671
 25 Cu   -0.00977   -0.00873   -0.01144
 26 Cu   -0.00808   -0.02145   -0.03381
 27 Cu    0.01142   -0.01680    0.00982
 28 Cu    0.02309    0.01332   -0.01123
 29 Cu   -0.01394   -0.01586   -0.01152
 30 Cu    0.00088   -0.00006    0.04776
 31 Cu    0.00367   -0.00033    0.04487
 32 Cu    0.02563    0.01458   -0.07515
 33 Cu    0.01433   -0.01762   -0.06200
 34 Cu    0.01048    0.01699    0.07051
 35 Cu   -0.02140   -0.01887    0.05956
 36 Cu   -0.02545   -0.04190   -0.04194
 37 Cu   -0.02799    0.00736    0.00112
 38 Cu   -0.00302    0.00513    0.04092
 39 Cu   -0.00364    0.00494    0.05469
 40 Cu   -0.00532    0.00419   -0.06456
 41 Cu    0.01284   -0.00196   -0.05490
 42 Cu    0.01278    0.00867   -0.01969
 43 Cu    0.01145   -0.00126   -0.02884
 44 Cu    0.00185    0.02771   -0.01507
 45 Cu    0.02182   -0.01518   -0.03503
 46 Cu    0.01299    0.01937   -0.03274
 47 Cu   -0.00567   -0.01849   -0.00516
 48 H    -0.13485    0.96131   -0.03577
 49 H    -0.06197    0.05472    0.01201
 50 H     0.35772    0.19550    0.12189
 51 H    -0.46967    0.02939   -0.17795
 52 H    -0.14763    0.10996    0.21684
 53 H     0.14877    0.01719   -0.12882
 54 H     0.14979   -0.14373   -0.47744
 55 H     0.20224    0.15279    0.43291
 56 H     0.04264   -0.15010    0.44419
 57 H     0.01426   -0.20006    0.21688
 58 H    -0.07000    0.08362    0.21523
 59 H    -0.08056   -0.19061    0.05061
 60 H    -0.29126   -0.22622   -0.19798
 61 H    -0.06178   -0.12930   -0.01921
 62 H    -0.15122   -0.60964    0.04863
 63 H     0.11887   -0.05644   -0.33902
 64 H     0.01006    0.08768    0.01512
 65 H    -0.14733    0.01359   -0.00918
 66 O     0.01662   -1.14181    0.38076
 67 O     0.29071   -0.05471   -0.18049
 68 O    -0.06207    0.70479    0.09519
 69 O    -0.19267    0.06651   -0.43700
 70 O     0.20666    0.33163   -0.24657
 71 O     0.30167    0.22999    0.03912
 72 O     0.24238   -0.12388    0.32085
 73 O    -0.12020    0.01124    0.24615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151768    1.492636   14.212676    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449923    3.698269   14.175363    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.762651    1.498550   14.215741    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020744    3.705458   14.187348    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309930    4.454403   16.363682    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.016140    2.207019   16.366782    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717072    4.461378   16.244328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.478029    2.215790   16.284574    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736838    5.941813   14.193084    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021523    8.156109   14.184865    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298066    5.902257   14.219977    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586473    8.162713   14.170286    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593064    6.653108   16.243591    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306016    8.855014   16.279442    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021938    6.654217   16.302296    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306603    1.481812   14.196424    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587367    3.704916   14.192961    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.190305    4.467725   16.241963    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.646967    2.193271   16.359789    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168616    5.938929   14.174500    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450947    8.153541   14.173945    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.741425    8.902223   16.247597    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451341    6.686649   16.306186    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167090    8.881148   16.253010    ( 0.0000,  0.0000,  0.0000)
  48 H      0.398380    1.822960   19.748318    ( 0.0000,  0.0000,  0.0000)
  49 H      6.255668    2.984161   17.170373    ( 0.0000,  0.0000,  0.0000)
  50 H      6.616542    2.563711   19.974825    ( 0.0000,  0.0000,  0.0000)
  51 H      2.984724    4.594237   19.717821    ( 0.0000,  0.0000,  0.0000)
  52 H      3.999358    4.578220   18.550385    ( 0.0000,  0.0000,  0.0000)
  53 H      0.619777    3.794377   19.698180    ( 0.0000,  0.0000,  0.0000)
  54 H      1.290077    4.723835   18.626026    ( 0.0000,  0.0000,  0.0000)
  55 H      4.682942    1.531671   20.153114    ( 0.0000,  0.0000,  0.0000)
  56 H      4.659502    3.064744   20.157299    ( 0.0000,  0.0000,  0.0000)
  57 H      0.387062    6.038642   19.674748    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414002    6.929189   18.518095    ( 0.0000,  0.0000,  0.0000)
  59 H      6.250765    6.791371   20.052576    ( 0.0000,  0.0000,  0.0000)
  60 H      3.006563    8.956942   19.689562    ( 0.0000,  0.0000,  0.0000)
  61 H      4.023503    8.952366   18.544004    ( 0.0000,  0.0000,  0.0000)
  62 H      0.789540    8.286923   19.788992    ( 0.0000,  0.0000,  0.0000)
  63 H      1.295181    9.246594   18.609117    ( 0.0000,  0.0000,  0.0000)
  64 H      4.748509    5.932151   20.088465    ( 0.0000,  0.0000,  0.0000)
  65 H      4.662528    7.608344   20.101086    ( 0.0000,  0.0000,  0.0000)
  66 O      7.584870    2.578435   19.605545    ( 0.0000,  0.0000,  0.0000)
  67 O      3.995615    4.649146   19.551514    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361291    0.225181   19.638968    ( 0.0000,  0.0000,  0.0000)
  69 O      5.128834    2.306085   20.564081    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516229    6.910535   19.522182    ( 0.0000,  0.0000,  0.0000)
  71 O      4.004852    8.873497   19.558390    ( 0.0000,  0.0000,  0.0000)
  72 O      1.282199    4.643996   19.653015    ( 0.0000,  0.0000,  0.0000)
  73 O      5.156680    6.784056   20.521535    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:30:47  -1.56   +inf  -270.794825    4             
iter:   2  10:31:05  -2.71  -2.19  -270.476731    4             
iter:   3  10:31:23  -3.16  -2.26  -270.325946    3             
iter:   4  10:31:41  -2.64  -2.33  -270.045359    4             
iter:   5  10:32:00  -3.24  -2.49  -269.895993    4             
iter:   6  10:32:18  -3.38  -2.72  -269.875038    3             
iter:   7  10:32:36  -3.49  -2.88  -269.880276    3             
iter:   8  10:32:54  -4.41  -2.90  -269.854422    3             
iter:   9  10:33:12  -4.21  -3.14  -269.845057    3             
iter:  10  10:33:30  -4.37  -3.20  -269.844234    3             
iter:  11  10:33:49  -4.98  -3.44  -269.843125    3             
iter:  12  10:34:07  -5.46  -3.50  -269.842388    2             
iter:  13  10:34:25  -5.26  -3.61  -269.841825    3             
iter:  14  10:34:43  -5.56  -3.82  -269.841340    2             
iter:  15  10:35:01  -5.97  -4.01  -269.841482    2             
iter:  16  10:35:19  -6.67  -4.26  -269.841351    2             
iter:  17  10:35:38  -6.03  -4.33  -269.841393    2             
iter:  18  10:35:56  -6.61  -4.42  -269.841390    2             
iter:  19  10:36:14  -7.50  -4.55  -269.841357    2             

Converged after 19 iterations.

Dipole moment: (41.084415, -8.180879, 0.007427) |e|*Ang

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

Kinetic:       -609.227473
Potential:     +456.257581
External:        +0.000000
XC:            -127.593958
Entropy (-ST):   -0.517517
Local:          +10.981251
--------------------------
Free energy:   -270.100115
Extrapolated:  -269.841357

Fermi level: -2.31948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.58122    0.23299
  0   296     -2.54281    0.22580
  0   297     -2.41087    0.17845
  0   298     -2.09170    0.02324

  1   295     -2.64758    0.24094
  1   296     -2.59453    0.23498
  1   297     -2.48545    0.21005
  1   298     -2.42109    0.18355


No gap

Forces in eV/Ang:
  0 Cu    0.00210    0.00206    0.03578
  1 Cu   -0.00695   -0.00102    0.04409
  2 Cu   -0.00230   -0.00512    0.03574
  3 Cu    0.00506   -0.00016    0.02695
  4 Cu   -0.00207   -0.02136   -0.07339
  5 Cu    0.00987    0.04401    0.08065
  6 Cu    0.00587   -0.01010   -0.02616
  7 Cu   -0.01249    0.00872   -0.04613
  8 Cu    0.03381   -0.02150   -0.04686
  9 Cu    0.00657    0.00984    0.00065
 10 Cu   -0.04743   -0.04015   -0.10031
 11 Cu   -0.00102   -0.00590   -0.01011
 12 Cu   -0.00445    0.05807   -0.18117
 13 Cu   -0.05550   -0.03538   -0.19043
 14 Cu    0.01245   -0.03799    0.02022
 15 Cu   -0.08745    0.00089    0.01625
 16 Cu    0.00067    0.00204    0.04718
 17 Cu    0.00995   -0.00023    0.03499
 18 Cu    0.00504   -0.00235    0.03281
 19 Cu   -0.00358   -0.00140    0.03536
 20 Cu   -0.01066   -0.05670   -0.01410
 21 Cu    0.00776    0.02341   -0.05285
 22 Cu   -0.02577    0.01142   -0.05050
 23 Cu   -0.01016   -0.01494   -0.01736
 24 Cu    0.02146   -0.00633   -0.00978
 25 Cu    0.00578    0.05002   -0.09756
 26 Cu    0.00441   -0.01293    0.01238
 27 Cu    0.02805    0.05518    0.08462
 28 Cu    0.03090    0.02528   -0.00089
 29 Cu   -0.01881    0.07160   -0.01566
 30 Cu    0.00198    0.00017    0.04448
 31 Cu    0.00319    0.00066    0.04426
 32 Cu    0.01760    0.03027   -0.07361
 33 Cu   -0.00351   -0.01682   -0.06457
 34 Cu    0.02531   -0.02919    0.03321
 35 Cu    0.01822   -0.01295    0.00059
 36 Cu   -0.00229   -0.05355    0.05335
 37 Cu   -0.22834    0.11796    0.00947
 38 Cu   -0.00429    0.00448    0.03685
 39 Cu   -0.00555    0.00467    0.04939
 40 Cu   -0.00237    0.00553   -0.10931
 41 Cu    0.01503   -0.00626   -0.07831
 42 Cu    0.02043    0.01168   -0.05232
 43 Cu    0.00300   -0.01381   -0.00488
 44 Cu   -0.00378    0.02415   -0.00252
 45 Cu   -0.01432   -0.07320    0.04754
 46 Cu    0.00674   -0.01897   -0.04778
 47 Cu    0.00927   -0.00542    0.06081
 48 H     1.30028   -2.87643    0.90508
 49 H     0.18108   -0.09341    0.20733
 50 H     0.47495   -0.87702    0.12795
 51 H     0.15324    0.11509    0.26280
 52 H     0.31427    0.08748   -0.01676
 53 H     0.22637   -0.20490    0.32438
 54 H     0.22195   -0.02340    0.81527
 55 H    -0.10765   -0.73836   -0.15890
 56 H    -0.40659    0.80820   -0.12295
 57 H    -0.25286    0.17987    0.07672
 58 H    -0.07726    0.07120   -0.19609
 59 H    -1.14885    0.24887    0.65213
 60 H    -0.52512   -0.13786    0.42927
 61 H     0.40095   -0.16087    0.39322
 62 H     0.44366    0.66725   -0.20675
 63 H     0.04512   -0.22254    1.12545
 64 H    -0.38928    0.15468    0.19067
 65 H    -0.00145   -0.10399    0.03753
 66 O    -1.87319    3.46001   -0.89624
 67 O    -0.36495   -0.31382   -0.15224
 68 O    -0.53569   -0.19428   -1.22374
 69 O     0.61886    0.22615    0.60706
 70 O    -0.00960   -0.64344    0.49409
 71 O     0.27936    0.31566   -0.77567
 72 O    -0.31913    0.56432   -1.48702
 73 O     1.76647   -0.24497   -0.78772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151152    1.491612   14.212383    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448774    3.700931   14.183591    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757133    1.495833   14.212233    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.017880    3.708041   14.183846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308537    4.439568   16.361474    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.031114    2.220977   16.363897    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715200    4.461953   16.258239    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.470398    2.218093   16.286274    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736462    5.940677   14.194660    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019930    8.160196   14.188880    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300267    5.910151   14.215257    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587853    8.165007   14.179152    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591830    6.661058   16.254742    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303797    8.862568   16.284020    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022506    6.661665   16.302223    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305449    1.479421   14.188731    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590709    3.707972   14.186748    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188570    4.468606   16.255817    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.634329    2.201235   16.350786    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166454    5.938125   14.181803    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450292    8.152317   14.179752    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.737207    8.903128   16.261028    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449405    6.682868   16.307288    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167398    8.886631   16.261920    ( 0.0000,  0.0000,  0.0000)
  48 H      0.323928    1.741018   19.737169    ( 0.0000,  0.0000,  0.0000)
  49 H      6.306057    2.953101   17.208130    ( 0.0000,  0.0000,  0.0000)
  50 H      6.585254    2.485570   19.928421    ( 0.0000,  0.0000,  0.0000)
  51 H      3.038974    4.592880   19.779552    ( 0.0000,  0.0000,  0.0000)
  52 H      4.041701    4.561522   18.554108    ( 0.0000,  0.0000,  0.0000)
  53 H      0.612175    3.829998   19.743754    ( 0.0000,  0.0000,  0.0000)
  54 H      1.269978    4.758047   18.646093    ( 0.0000,  0.0000,  0.0000)
  55 H      4.696126    1.517228   20.095422    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691397    3.079809   20.100301    ( 0.0000,  0.0000,  0.0000)
  57 H      0.357879    6.021633   19.673675    ( 0.0000,  0.0000,  0.0000)
  58 H      7.410724    6.909783   18.507147    ( 0.0000,  0.0000,  0.0000)
  59 H      6.249443    6.800974   20.022927    ( 0.0000,  0.0000,  0.0000)
  60 H      3.044139    8.998316   19.759945    ( 0.0000,  0.0000,  0.0000)
  61 H      4.054145    8.972418   18.555939    ( 0.0000,  0.0000,  0.0000)
  62 H      0.747679    8.349161   19.803252    ( 0.0000,  0.0000,  0.0000)
  63 H      1.269186    9.254892   18.637603    ( 0.0000,  0.0000,  0.0000)
  64 H      4.745728    5.921884   20.070795    ( 0.0000,  0.0000,  0.0000)
  65 H      4.700533    7.601124   20.082274    ( 0.0000,  0.0000,  0.0000)
  66 O      7.554409    2.587595   19.571527    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022479    4.627276   19.560393    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356109    0.224705   19.636686    ( 0.0000,  0.0000,  0.0000)
  69 O      5.121523    2.300110   20.551186    ( 0.0000,  0.0000,  0.0000)
  70 O      7.489046    6.883374   19.518832    ( 0.0000,  0.0000,  0.0000)
  71 O      4.024811    8.882376   19.560716    ( 0.0000,  0.0000,  0.0000)
  72 O      1.229491    4.695302   19.648048    ( 0.0000,  0.0000,  0.0000)
  73 O      5.201935    6.770633   20.457078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:36:45  -1.89   +inf  -271.281009    4             
iter:   2  10:37:04  -2.55  -2.15  -270.861996    4             
iter:   3  10:37:22  -3.23  -2.25  -270.435402    3             
iter:   4  10:37:40  -3.02  -2.49  -270.271346    4             
iter:   5  10:37:58  -3.38  -2.65  -270.223447    3             
iter:   6  10:38:16  -3.61  -2.71  -270.194196    3             
iter:   7  10:38:34  -3.49  -3.00  -270.203687    3             
iter:   8  10:38:52  -4.64  -2.98  -270.192379    3             
iter:   9  10:39:11  -3.93  -3.04  -270.176360    3             
iter:  10  10:39:29  -5.43  -3.43  -270.175348    3             
iter:  11  10:39:47  -5.20  -3.50  -270.174402    3             
iter:  12  10:40:05  -5.77  -3.69  -270.174557    2             
iter:  13  10:40:23  -5.39  -3.75  -270.174559    2             
iter:  14  10:40:41  -5.68  -3.75  -270.174382    3             
iter:  15  10:40:59  -6.52  -4.14  -270.174366    2             
iter:  16  10:41:17  -6.00  -4.24  -270.174206    3             
iter:  17  10:41:36  -6.90  -4.45  -270.174206    2             
iter:  18  10:41:54  -6.74  -4.52  -270.174237    2             
iter:  19  10:42:12  -7.22  -4.56  -270.174186    2             
iter:  20  10:42:30  -7.46  -4.70  -270.174187    2             

Converged after 20 iterations.

Dipole moment: (41.811561, -10.477835, 0.045203) |e|*Ang

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

Kinetic:       -607.956686
Potential:     +455.211215
External:        +0.000000
XC:            -128.143207
Entropy (-ST):   -0.517632
Local:          +10.973307
--------------------------
Free energy:   -270.433003
Extrapolated:  -270.174187

Fermi level: -2.28998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.55369    0.23330
  0   296     -2.51534    0.22624
  0   297     -2.38107    0.17830
  0   298     -2.05876    0.02253

  1   295     -2.61608    0.24077
  1   296     -2.56688    0.23524
  1   297     -2.45922    0.21114
  1   298     -2.39127    0.18340


No gap

Forces in eV/Ang:
  0 Cu    0.00276    0.00048    0.03910
  1 Cu   -0.00731   -0.00113    0.04931
  2 Cu   -0.00205   -0.00567    0.04022
  3 Cu    0.00539    0.00033    0.03166
  4 Cu   -0.01164   -0.01655   -0.06846
  5 Cu    0.00565    0.03516    0.08074
  6 Cu    0.00400   -0.00661   -0.04030
  7 Cu   -0.01797    0.00312   -0.05774
  8 Cu    0.02913   -0.01345   -0.03691
  9 Cu    0.00633    0.00226   -0.02388
 10 Cu   -0.01792   -0.01793   -0.04686
 11 Cu    0.01425   -0.01135    0.02083
 12 Cu   -0.00356    0.10137   -0.13990
 13 Cu   -0.10928   -0.07315   -0.14358
 14 Cu    0.03166   -0.03025   -0.01738
 15 Cu   -0.02264   -0.00281    0.00916
 16 Cu   -0.00030    0.00300    0.04972
 17 Cu    0.01026   -0.00013    0.03899
 18 Cu    0.00544   -0.00132    0.03681
 19 Cu   -0.00511   -0.00084    0.04166
 20 Cu   -0.00814   -0.04185   -0.00298
 21 Cu    0.00481    0.02688   -0.05872
 22 Cu   -0.01871    0.01827   -0.05655
 23 Cu   -0.00472   -0.00640   -0.01235
 24 Cu    0.01784   -0.01943   -0.01464
 25 Cu   -0.00329    0.01184   -0.04051
 26 Cu   -0.00392   -0.01794   -0.01672
 27 Cu    0.01673    0.00922    0.03258
 28 Cu    0.02709    0.01713   -0.00967
 29 Cu   -0.01455    0.01431   -0.01347
 30 Cu    0.00097    0.00001    0.04887
 31 Cu    0.00329    0.00004    0.04722
 32 Cu    0.02221    0.02087   -0.07449
 33 Cu    0.00765   -0.01757   -0.06268
 34 Cu    0.01673    0.00046    0.05578
 35 Cu   -0.00691   -0.01690    0.03819
 36 Cu   -0.01681   -0.04605   -0.00976
 37 Cu   -0.10498    0.04904    0.00589
 38 Cu   -0.00350    0.00484    0.04158
 39 Cu   -0.00400    0.00479    0.05453
 40 Cu   -0.00433    0.00499   -0.08092
 41 Cu    0.01387   -0.00314   -0.06405
 42 Cu    0.01561    0.00927   -0.03162
 43 Cu    0.00787   -0.00602   -0.01991
 44 Cu   -0.00084    0.02632   -0.01117
 45 Cu    0.00920   -0.03403   -0.00462
 46 Cu    0.01005    0.00561   -0.03859
 47 Cu   -0.00156   -0.01267    0.01977
 48 H     0.16587   -0.28843    0.26910
 49 H     0.02878    0.00227    0.07618
 50 H     0.36128   -0.19562    0.12841
 51 H    -0.25306    0.06397   -0.03999
 52 H     0.01620    0.10039    0.13962
 53 H     0.16851   -0.06928    0.03282
 54 H     0.15988   -0.09318    0.01819
 55 H     0.09826   -0.15620    0.20602
 56 H    -0.10951    0.19900    0.21752
 57 H    -0.08173   -0.06299    0.16633
 58 H    -0.07050    0.07950    0.06392
 59 H    -0.53641   -0.03941    0.29148
 60 H    -0.41962   -0.19551    0.03099
 61 H     0.09928   -0.14685    0.13576
 62 H     0.08207   -0.17975   -0.05596
 63 H     0.10628   -0.13238    0.22882
 64 H    -0.14974    0.09421    0.06716
 65 H    -0.10090   -0.02434   -0.00126
 66 O    -0.42514    0.38799   -0.05626
 67 O     0.05126   -0.13939   -0.16392
 68 O    -0.25393    0.41590   -0.40797
 69 O     0.06943    0.10794   -0.02012
 70 O     0.08441   -0.00698    0.04137
 71 O     0.34264    0.26041   -0.27187
 72 O     0.13845    0.09710   -0.35978
 73 O     0.67002   -0.05930   -0.29293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154554    1.490885   14.208733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450179    3.699441   14.175772    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758899    1.495754   14.209722    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021204    3.705187   14.188278    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309131    4.459731   16.348476    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.010054    2.204324   16.350941    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719643    4.458463   16.247117    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.473091    2.216347   16.286074    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736216    5.940747   14.192384    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022799    8.155545   14.184766    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298489    5.906209   14.214170    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586555    8.161679   14.171590    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594370    6.656848   16.250863    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308074    8.859388   16.280003    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020640    6.658258   16.300800    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307911    1.481026   14.199451    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587824    3.704248   14.194704    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187949    4.463255   16.245435    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.631744    2.201112   16.357183    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168681    5.938022   14.174982    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450632    8.155845   14.174796    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.740869    8.899029   16.251492    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451690    6.685948   16.302578    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167009    8.881665   16.258001    ( 0.0000,  0.0000,  0.0000)
  48 H      0.383427    1.773903   19.770079    ( 0.0000,  0.0000,  0.0000)
  49 H      6.276212    2.973570   17.191323    ( 0.0000,  0.0000,  0.0000)
  50 H      6.634328    2.514611   19.973970    ( 0.0000,  0.0000,  0.0000)
  51 H      3.003358    4.599429   19.728525    ( 0.0000,  0.0000,  0.0000)
  52 H      4.015935    4.582639   18.556763    ( 0.0000,  0.0000,  0.0000)
  53 H      0.643874    3.818101   19.712981    ( 0.0000,  0.0000,  0.0000)
  54 H      1.300955    4.725903   18.618934    ( 0.0000,  0.0000,  0.0000)
  55 H      4.700294    1.512441   20.154046    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662560    3.087540   20.160110    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364614    6.030851   19.690875    ( 0.0000,  0.0000,  0.0000)
  58 H      7.405119    6.931002   18.521226    ( 0.0000,  0.0000,  0.0000)
  59 H      6.194115    6.789400   20.070371    ( 0.0000,  0.0000,  0.0000)
  60 H      3.002705    8.950251   19.710437    ( 0.0000,  0.0000,  0.0000)
  61 H      4.044577    8.944257   18.551840    ( 0.0000,  0.0000,  0.0000)
  62 H      0.796208    8.313106   19.783660    ( 0.0000,  0.0000,  0.0000)
  63 H      1.298432    9.236268   18.630593    ( 0.0000,  0.0000,  0.0000)
  64 H      4.735787    5.941267   20.089414    ( 0.0000,  0.0000,  0.0000)
  65 H      4.669225    7.599391   20.095014    ( 0.0000,  0.0000,  0.0000)
  66 O      7.552730    2.614293   19.584857    ( 0.0000,  0.0000,  0.0000)
  67 O      3.983557    4.628147   19.554309    ( 0.0000,  0.0000,  0.0000)
  68 O      1.318789    0.242391   19.612860    ( 0.0000,  0.0000,  0.0000)
  69 O      5.121346    2.316062   20.561323    ( 0.0000,  0.0000,  0.0000)
  70 O      7.528773    6.896920   19.523044    ( 0.0000,  0.0000,  0.0000)
  71 O      4.020014    8.904562   19.549017    ( 0.0000,  0.0000,  0.0000)
  72 O      1.267197    4.651253   19.635006    ( 0.0000,  0.0000,  0.0000)
  73 O      5.226680    6.774481   20.473087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:43:02  -2.07   +inf  -270.449959    4             
iter:   2  10:43:20  -3.14  -2.43  -270.381629    3             
iter:   3  10:43:38  -3.85  -2.51  -270.308172    3             
iter:   4  10:43:56  -2.83  -2.63  -270.261296    4             
iter:   5  10:44:14  -3.85  -2.82  -270.205373    3             
iter:   6  10:44:33  -3.64  -2.95  -270.208932    3             
iter:   7  10:44:51  -4.33  -3.15  -270.196681    3             
iter:   8  10:45:09  -4.63  -3.37  -270.195332    3             
iter:   9  10:45:27  -5.31  -3.40  -270.194270    3             
iter:  10  10:45:45  -5.23  -3.52  -270.193397    3             
iter:  11  10:46:03  -5.46  -3.66  -270.193387    3             
iter:  12  10:46:22  -5.24  -3.75  -270.193445    3             
iter:  13  10:46:40  -6.43  -3.99  -270.193425    2             
iter:  14  10:46:58  -5.97  -4.08  -270.193254    2             
iter:  15  10:47:16  -5.95  -4.27  -270.193089    2             
iter:  16  10:47:34  -6.85  -4.43  -270.193116    2             
iter:  17  10:47:53  -6.77  -4.51  -270.193072    2             
iter:  18  10:48:11  -7.86  -4.65  -270.193075    2             

Converged after 18 iterations.

Dipole moment: (42.180072, -10.329668, 0.110744) |e|*Ang

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

Kinetic:       -604.217656
Potential:     +452.446172
External:        +0.000000
XC:            -129.143360
Entropy (-ST):   -0.516955
Local:          +10.980246
--------------------------
Free energy:   -270.451553
Extrapolated:  -270.193075

Fermi level: -2.23925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49982    0.23281
  0   296     -2.46276    0.22584
  0   297     -2.33174    0.17901
  0   298     -2.00953    0.02284

  1   295     -2.56589    0.24081
  1   296     -2.51627    0.23526
  1   297     -2.40658    0.21050
  1   298     -2.34302    0.18460


No gap

Forces in eV/Ang:
  0 Cu    0.00214    0.00044    0.03904
  1 Cu   -0.00702   -0.00141    0.04882
  2 Cu   -0.00081   -0.00544    0.03864
  3 Cu    0.00526   -0.00070    0.02957
  4 Cu   -0.00004   -0.01614   -0.07840
  5 Cu    0.01002    0.03906    0.06367
  6 Cu    0.00562   -0.01202   -0.02155
  7 Cu   -0.00662    0.00798   -0.04950
  8 Cu    0.00445   -0.01062   -0.00575
  9 Cu    0.00509    0.00408    0.00601
 10 Cu   -0.03189   -0.03289   -0.07168
 11 Cu   -0.00737   -0.00476   -0.03456
 12 Cu   -0.01991   -0.05910   -0.07680
 13 Cu    0.05840    0.04135   -0.07658
 14 Cu   -0.01157   -0.01385    0.01079
 15 Cu   -0.09155   -0.00926   -0.00907
 16 Cu   -0.00038    0.00295    0.05062
 17 Cu    0.00997   -0.00072    0.03709
 18 Cu    0.00535   -0.00007    0.03731
 19 Cu   -0.00526   -0.00121    0.04065
 20 Cu   -0.01100   -0.05091   -0.02280
 21 Cu    0.00407    0.01992   -0.05908
 22 Cu   -0.02245    0.00736   -0.05476
 23 Cu   -0.00568   -0.00869   -0.01657
 24 Cu    0.00841    0.00339   -0.00914
 25 Cu    0.01051    0.04086   -0.06591
 26 Cu    0.01143   -0.00504    0.01912
 27 Cu    0.02327    0.04280    0.02899
 28 Cu    0.01484    0.00544    0.00055
 29 Cu   -0.01341    0.05726   -0.01007
 30 Cu    0.00039   -0.00009    0.04821
 31 Cu    0.00310    0.00022    0.04827
 32 Cu    0.01236    0.02874   -0.07202
 33 Cu   -0.00449   -0.01344   -0.06515
 34 Cu    0.01879   -0.03068   -0.00470
 35 Cu    0.02236   -0.00921   -0.02449
 36 Cu    0.01632   -0.02602    0.02330
 37 Cu   -0.15538    0.07565    0.00796
 38 Cu   -0.00351    0.00552    0.04084
 39 Cu   -0.00357    0.00454    0.05271
 40 Cu   -0.00107    0.00472   -0.10491
 41 Cu    0.01487   -0.00553   -0.07632
 42 Cu    0.02062    0.01167   -0.05396
 43 Cu   -0.00086   -0.01007    0.01172
 44 Cu   -0.00007    0.00116   -0.00418
 45 Cu   -0.02181   -0.05864    0.01489
 46 Cu    0.00559   -0.02912   -0.03539
 47 Cu    0.00334    0.01374   -0.00031
 48 H    -0.61516    0.51021    0.01592
 49 H     0.05629   -0.03782    0.05087
 50 H    -0.60002   -0.35218    0.40483
 51 H    -0.85311    0.00524    0.26790
 52 H     0.18023    0.04610   -0.20057
 53 H    -0.23088   -0.49999    0.21929
 54 H     0.10301   -0.03860    0.53464
 55 H    -0.06260   -0.09030   -0.02782
 56 H    -0.38276    0.46673   -0.17440
 57 H     0.01432   -0.04101   -0.11460
 58 H     0.08095   -0.05266   -0.02082
 59 H     0.47668    0.16636   -0.20107
 60 H     0.25199   -0.01546    0.08731
 61 H     0.27422   -0.06388   -0.34415
 62 H    -0.24815   -0.32528   -0.10168
 63 H    -0.09061   -0.02535   -0.70660
 64 H    -0.03675   -0.20196    0.07107
 65 H     0.42947   -0.01961    0.07304
 66 O     1.20255   -0.51908   -0.29543
 67 O     0.78002    0.14181    0.06334
 68 O     0.47619    0.45026    0.59928
 69 O     0.46436   -0.24446    0.63971
 70 O    -0.02346   -0.07046    0.28517
 71 O    -0.50751   -0.21583    0.40547
 72 O     0.39545    0.87669   -1.00675
 73 O    -1.26455    0.13818   -0.05368

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152935    1.491231   14.210470    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449510    3.700150   14.179492    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.758059    1.495792   14.210916    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019622    3.706545   14.186169    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308848    4.450137   16.354660    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020075    2.212248   16.357106    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717529    4.460124   16.252409    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471810    2.217178   16.286169    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736333    5.940714   14.193467    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021434    8.157758   14.186723    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299335    5.908085   14.214687    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587173    8.163263   14.175188    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593161    6.658851   16.252709    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306039    8.860901   16.281914    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021528    6.659879   16.301477    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306740    1.480262   14.194350    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589197    3.706020   14.190918    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188244    4.465801   16.250375    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.632974    2.201171   16.354139    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167622    5.938071   14.178228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450470    8.154166   14.177154    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739127    8.900979   16.256029    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450603    6.684483   16.304819    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167194    8.884028   16.259866    ( 0.0000,  0.0000,  0.0000)
  48 H      0.355116    1.758256   19.754419    ( 0.0000,  0.0000,  0.0000)
  49 H      6.290413    2.963830   17.199320    ( 0.0000,  0.0000,  0.0000)
  50 H      6.610977    2.500793   19.952297    ( 0.0000,  0.0000,  0.0000)
  51 H      3.020305    4.596313   19.752805    ( 0.0000,  0.0000,  0.0000)
  52 H      4.028195    4.572591   18.555500    ( 0.0000,  0.0000,  0.0000)
  53 H      0.628791    3.823762   19.727624    ( 0.0000,  0.0000,  0.0000)
  54 H      1.286215    4.741198   18.631857    ( 0.0000,  0.0000,  0.0000)
  55 H      4.698311    1.514719   20.126151    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676282    3.083861   20.131651    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361409    6.026465   19.682691    ( 0.0000,  0.0000,  0.0000)
  58 H      7.407786    6.920905   18.514527    ( 0.0000,  0.0000,  0.0000)
  59 H      6.220441    6.794907   20.047796    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022420    8.973121   19.733994    ( 0.0000,  0.0000,  0.0000)
  61 H      4.049130    8.957657   18.553790    ( 0.0000,  0.0000,  0.0000)
  62 H      0.773117    8.330262   19.792983    ( 0.0000,  0.0000,  0.0000)
  63 H      1.284516    9.245130   18.633928    ( 0.0000,  0.0000,  0.0000)
  64 H      4.740517    5.932044   20.080555    ( 0.0000,  0.0000,  0.0000)
  65 H      4.684122    7.600215   20.088952    ( 0.0000,  0.0000,  0.0000)
  66 O      7.553529    2.601589   19.578514    ( 0.0000,  0.0000,  0.0000)
  67 O      4.002077    4.627733   19.557204    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336547    0.233976   19.624197    ( 0.0000,  0.0000,  0.0000)
  69 O      5.121430    2.308472   20.556500    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509870    6.890474   19.521040    ( 0.0000,  0.0000,  0.0000)
  71 O      4.022297    8.894005   19.554583    ( 0.0000,  0.0000,  0.0000)
  72 O      1.249256    4.672212   19.641212    ( 0.0000,  0.0000,  0.0000)
  73 O      5.214906    6.772650   20.465469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:48:42  -2.69   +inf  -270.295285    3             
iter:   2  10:49:00  -3.87  -2.80  -270.284602    3             
iter:   3  10:49:19  -4.48  -2.87  -270.273607    3             
iter:   4  10:49:37  -3.49  -2.93  -270.262383    4             
iter:   5  10:49:55  -4.53  -3.13  -270.249161    3             
iter:   6  10:50:13  -4.39  -3.31  -270.248992    3             
iter:   7  10:50:31  -5.08  -3.51  -270.247061    3             
iter:   8  10:50:49  -4.87  -3.67  -270.246925    3             
iter:   9  10:51:07  -5.28  -3.76  -270.246409    3             
iter:  10  10:51:26  -5.70  -3.84  -270.246628    2             
iter:  11  10:51:44  -6.59  -3.91  -270.246458    2             
iter:  12  10:52:02  -6.24  -4.09  -270.246499    3             
iter:  13  10:52:20  -6.24  -4.11  -270.246406    2             
iter:  14  10:52:38  -7.37  -4.42  -270.246367    2             
iter:  15  10:52:56  -6.73  -4.57  -270.246308    2             
iter:  16  10:53:15  -6.99  -4.55  -270.246347    2             
iter:  17  10:53:33  -7.42  -4.80  -270.246326    2             

Converged after 17 iterations.

Dipole moment: (42.086192, -10.465109, 0.080783) |e|*Ang

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

Kinetic:       -606.050952
Potential:     +453.775620
External:        +0.000000
XC:            -128.678269
Entropy (-ST):   -0.517249
Local:          +10.965899
--------------------------
Free energy:   -270.504950
Extrapolated:  -270.246326

Fermi level: -2.26270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.52479    0.23305
  0   296     -2.48712    0.22604
  0   297     -2.35460    0.17871
  0   298     -2.03229    0.02270

  1   295     -2.58905    0.24079
  1   296     -2.53969    0.23526
  1   297     -2.43095    0.21081
  1   298     -2.36532    0.18404


No gap

Forces in eV/Ang:
  0 Cu    0.00207    0.00107    0.03808
  1 Cu   -0.00708   -0.00121    0.04768
  2 Cu   -0.00179   -0.00504    0.03865
  3 Cu    0.00480   -0.00014    0.02960
  4 Cu   -0.00579   -0.01666   -0.07213
  5 Cu    0.00748    0.03762    0.07300
  6 Cu    0.00525   -0.00938   -0.02900
  7 Cu   -0.01192    0.00624   -0.05192
  8 Cu    0.01722   -0.01174   -0.02138
  9 Cu    0.00601    0.00200   -0.00827
 10 Cu   -0.02551   -0.02470   -0.05946
 11 Cu    0.00276   -0.00820   -0.00871
 12 Cu   -0.01399    0.01779   -0.10684
 13 Cu   -0.02387   -0.01301   -0.10744
 14 Cu    0.00958   -0.02190   -0.00814
 15 Cu   -0.05552   -0.00722   -0.00338
 16 Cu    0.00011    0.00263    0.04895
 17 Cu    0.01032   -0.00035    0.03734
 18 Cu    0.00509   -0.00122    0.03574
 19 Cu   -0.00479   -0.00114    0.03994
 20 Cu   -0.00876   -0.04666   -0.01173
 21 Cu    0.00518    0.02273   -0.05720
 22 Cu   -0.02066    0.01233   -0.05402
 23 Cu   -0.00455   -0.00852   -0.01529
 24 Cu    0.01373   -0.00719   -0.01303
 25 Cu    0.00433    0.02651   -0.05494
 26 Cu    0.00370   -0.01162    0.00080
 27 Cu    0.01906    0.02635    0.03093
 28 Cu    0.02019    0.01108   -0.00399
 29 Cu   -0.01388    0.03618   -0.01229
 30 Cu    0.00141    0.00029    0.04727
 31 Cu    0.00364    0.00001    0.04657
 32 Cu    0.01742    0.02520   -0.07231
 33 Cu    0.00115   -0.01560   -0.06295
 34 Cu    0.01731   -0.01533    0.02240
 35 Cu    0.00815   -0.01287    0.00364
 36 Cu    0.00085   -0.03548    0.00565
 37 Cu   -0.13135    0.06217    0.00957
 38 Cu   -0.00365    0.00469    0.04010
 39 Cu   -0.00439    0.00468    0.05280
 40 Cu   -0.00344    0.00492   -0.09268
 41 Cu    0.01430   -0.00392   -0.06953
 42 Cu    0.01745    0.00997   -0.04235
 43 Cu    0.00222   -0.00838   -0.00539
 44 Cu   -0.00082    0.01466   -0.00787
 45 Cu   -0.00763   -0.04585    0.00393
 46 Cu    0.00875   -0.01172   -0.03875
 47 Cu    0.00230    0.00123    0.00380
 48 H    -0.23971    0.14227    0.13632
 49 H     0.04399   -0.01930    0.06319
 50 H    -0.12406   -0.27830    0.24498
 51 H    -0.57028    0.03369    0.12660
 52 H     0.10098    0.06887   -0.03685
 53 H    -0.03477   -0.29054    0.13172
 54 H     0.12617   -0.06025    0.29761
 55 H     0.01046   -0.12942    0.07015
 56 H    -0.24685    0.34210   -0.00293
 57 H    -0.03279   -0.03988    0.01150
 58 H     0.01377    0.00823    0.01427
 59 H    -0.13506    0.07273    0.09024
 60 H    -0.08270   -0.11424    0.05509
 61 H     0.19034   -0.09691   -0.12121
 62 H    -0.12113   -0.28695   -0.07805
 63 H    -0.01670   -0.07225   -0.26251
 64 H    -0.09279   -0.06871    0.06700
 65 H     0.17612   -0.02988    0.04252
 66 O     0.40003   -0.11504   -0.16948
 67 O     0.44754    0.00521   -0.05045
 68 O     0.16949    0.47023    0.12918
 69 O     0.27838   -0.07771    0.34312
 70 O     0.01264   -0.05821    0.17166
 71 O    -0.08743    0.02747    0.09927
 72 O     0.27735    0.50069   -0.71229
 73 O    -0.21221    0.06342   -0.22906

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    | H        HO      |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O     OHO   H     |  
 | H  |H Cu  H Cu    OCu |  
 |  O | H  Ou    Cu    Cu|  
 |  H |    H      H      |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
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 |    .------------------.  
 |   /                  /   
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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     1.158497    1.489177   14.204187    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451656    3.698801   14.170230    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757169    1.493054   14.201919    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.023534    3.702607   14.190185    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308035    4.473947   16.328961    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994680    2.192864   16.331391    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.723439    4.453983   16.239598    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.468815    2.214600   16.285658    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735576    5.939864   14.189432    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025971    8.151977   14.180971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297885    5.906731   14.207692    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586161    8.158419   14.167198    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597879    6.657115   16.251865    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312797    8.858890   16.277153    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018042    6.660051   16.298586    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311207    1.480453   14.208385    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586900    3.700644   14.200004    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.187496    4.456173   16.239888    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.616233    2.207661   16.361586    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.170248    5.937074   14.170371    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450743    8.159594   14.171081    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.742259    8.891763   16.246188    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454001    6.686583   16.295592    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166987    8.878882   16.256140    ( 0.0000,  0.0000,  0.0000)
  48 H      0.390563    1.812659   19.802897    ( 0.0000,  0.0000,  0.0000)
  49 H      6.263600    2.983446   17.188658    ( 0.0000,  0.0000,  0.0000)
  50 H      6.647865    2.502450   20.027337    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945300    4.606257   19.705820    ( 0.0000,  0.0000,  0.0000)
  52 H      4.011460    4.602432   18.548452    ( 0.0000,  0.0000,  0.0000)
  53 H      0.669223    3.798972   19.704657    ( 0.0000,  0.0000,  0.0000)
  54 H      1.333287    4.700518   18.628892    ( 0.0000,  0.0000,  0.0000)
  55 H      4.709126    1.503181   20.198656    ( 0.0000,  0.0000,  0.0000)
  56 H      4.625151    3.119798   20.198059    ( 0.0000,  0.0000,  0.0000)
  57 H      0.358840    6.042051   19.700215    ( 0.0000,  0.0000,  0.0000)
  58 H      7.403130    6.944895   18.529993    ( 0.0000,  0.0000,  0.0000)
  59 H      6.146239    6.790219   20.107971    ( 0.0000,  0.0000,  0.0000)
  60 H      2.990103    8.908705   19.681649    ( 0.0000,  0.0000,  0.0000)
  61 H      4.059108    8.917147   18.531329    ( 0.0000,  0.0000,  0.0000)
  62 H      0.824275    8.282385   19.759149    ( 0.0000,  0.0000,  0.0000)
  63 H      1.314938    9.217390   18.593417    ( 0.0000,  0.0000,  0.0000)
  64 H      4.726039    5.955088   20.110569    ( 0.0000,  0.0000,  0.0000)
  65 H      4.675302    7.585189   20.110050    ( 0.0000,  0.0000,  0.0000)
  66 O      7.597438    2.612651   19.576254    ( 0.0000,  0.0000,  0.0000)
  67 O      3.984398    4.629718   19.557883    ( 0.0000,  0.0000,  0.0000)
  68 O      1.300162    0.282246   19.622416    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142362    2.318246   20.598167    ( 0.0000,  0.0000,  0.0000)
  70 O      7.559425    6.887771   19.547630    ( 0.0000,  0.0000,  0.0000)
  71 O      3.987545    8.922301   19.563660    ( 0.0000,  0.0000,  0.0000)
  72 O      1.307326    4.659107   19.561670    ( 0.0000,  0.0000,  0.0000)
  73 O      5.209375    6.783538   20.452181    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:54:04  -1.72   +inf  -270.808433    4             
iter:   2  10:54:22  -2.83  -2.25  -270.528404    4             
iter:   3  10:54:41  -3.21  -2.33  -270.407189    3             
iter:   4  10:54:59  -2.66  -2.38  -270.110478    4             
iter:   5  10:55:17  -3.32  -2.57  -270.009668    4             
iter:   6  10:55:35  -3.36  -2.81  -269.998194    3             
iter:   7  10:55:53  -3.69  -2.92  -269.988589    2             
iter:   8  10:56:12  -3.87  -3.02  -269.976281    3             
iter:   9  10:56:30  -4.78  -3.28  -269.972112    3             
iter:  10  10:56:48  -4.54  -3.31  -269.973301    3             
iter:  11  10:57:06  -5.41  -3.41  -269.971089    3             
iter:  12  10:57:24  -5.29  -3.64  -269.970670    2             
iter:  13  10:57:42  -5.10  -3.68  -269.971242    3             
iter:  14  10:58:00  -6.29  -3.79  -269.970748    2             
iter:  15  10:58:19  -6.18  -3.99  -269.970460    2             
iter:  16  10:58:37  -5.56  -4.06  -269.970481    2             
iter:  17  10:58:55  -6.75  -4.19  -269.970380    2             
iter:  18  10:59:13  -7.47  -4.42  -269.970365    2             

Converged after 18 iterations.

Dipole moment: (40.751547, -9.360058, 0.168637) |e|*Ang

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

Kinetic:       -605.049873
Potential:     +453.158077
External:        +0.000000
XC:            -128.810529
Entropy (-ST):   -0.516687
Local:          +10.990304
--------------------------
Free energy:   -270.228709
Extrapolated:  -269.970365

Fermi level: -2.19487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.44982    0.23188
  0   296     -2.41817    0.22579
  0   297     -2.28655    0.17860
  0   298     -1.96493    0.02279

  1   295     -2.52115    0.24078
  1   296     -2.47046    0.23506
  1   297     -2.36066    0.20999
  1   298     -2.30113    0.18580


No gap

Forces in eV/Ang:
  0 Cu    0.00166    0.00154    0.04104
  1 Cu   -0.00576   -0.00075    0.05058
  2 Cu   -0.00097   -0.00426    0.04082
  3 Cu    0.00471   -0.00129    0.03047
  4 Cu    0.00699   -0.01205   -0.09176
  5 Cu    0.00778    0.03974    0.03726
  6 Cu    0.01043   -0.01838   -0.00757
  7 Cu    0.00826    0.01172   -0.05117
  8 Cu   -0.03368   -0.00130    0.03522
  9 Cu   -0.00148   -0.00087    0.03085
 10 Cu   -0.02955   -0.03332   -0.05335
 11 Cu   -0.01822    0.00046   -0.08263
 12 Cu   -0.03348   -0.17462    0.01357
 13 Cu    0.17067    0.12216    0.02119
 14 Cu   -0.03947    0.00205    0.03623
 15 Cu   -0.11748   -0.02275   -0.02993
 16 Cu   -0.00070    0.00184    0.05368
 17 Cu    0.00982   -0.00159    0.03897
 18 Cu    0.00640    0.00014    0.03877
 19 Cu   -0.00466   -0.00256    0.04243
 20 Cu   -0.00905   -0.05197   -0.04603
 21 Cu    0.00252    0.01168   -0.06665
 22 Cu   -0.02060   -0.00411   -0.05626
 23 Cu    0.00183   -0.00623   -0.01380
 24 Cu   -0.00320    0.02421   -0.00272
 25 Cu    0.02403    0.04648   -0.05137
 26 Cu    0.02488    0.00817    0.03827
 27 Cu    0.01250    0.05677    0.03715
 28 Cu   -0.00521   -0.01276    0.02721
 29 Cu    0.00588    0.06221    0.00279
 30 Cu    0.00103    0.00137    0.05034
 31 Cu    0.00233    0.00036    0.05164
 32 Cu    0.00472    0.03419   -0.07093
 33 Cu   -0.01431   -0.01008   -0.06778
 34 Cu    0.01462   -0.04720   -0.07173
 35 Cu    0.03966    0.00319   -0.07844
 36 Cu    0.02948    0.00048   -0.02822
 37 Cu   -0.10743    0.04446    0.00324
 38 Cu   -0.00436    0.00566    0.04336
 39 Cu   -0.00403    0.00396    0.05454
 40 Cu   -0.00010    0.00315   -0.11792
 41 Cu    0.01443   -0.00669   -0.08653
 42 Cu    0.02099    0.01126   -0.07034
 43 Cu   -0.01459   -0.01248    0.04038
 44 Cu   -0.00241   -0.02966   -0.00123
 45 Cu   -0.03364   -0.03846    0.05905
 46 Cu   -0.00728   -0.04744   -0.02402
 47 Cu   -0.00475    0.04482    0.01589
 48 H     0.54719   -1.01705    0.24991
 49 H     0.02097   -0.03581   -0.01200
 50 H     0.60231    0.03681   -0.35769
 51 H     0.56485    0.04013    0.06904
 52 H     0.26734    0.03074    0.19459
 53 H     0.17719   -0.06525   -0.01622
 54 H     0.13337    0.19410   -3.28545
 55 H     0.06306    0.26034    0.08029
 56 H     0.58066   -0.91705    0.42549
 57 H     0.62729   -0.85947   -0.12529
 58 H     0.26036   -0.18740    0.66041
 59 H     1.70657    0.18618   -0.67961
 60 H    -0.63600    0.20978    0.24427
 61 H     0.12583    0.02355    0.90147
 62 H     0.15859    0.65816   -0.04664
 63 H    -0.07712    0.12199    0.81448
 64 H    -0.42759   -0.90427   -0.32985
 65 H    -0.21392    0.94421   -0.35906
 66 O    -1.33049    0.93934    0.30424
 67 O    -0.66625    0.09551   -0.02381
 68 O     0.06857   -0.94681   -0.95035
 69 O    -0.45131    0.82422   -0.24468
 70 O    -0.81313    1.01014   -0.53123
 71 O     0.69997   -0.45098   -1.00986
 72 O    -0.20043   -0.14340    3.26716
 73 O    -1.48235   -0.18322    1.26054

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154403    1.490689   14.208812    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450077    3.699794   14.177049    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.757824    1.495069   14.208543    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020654    3.705506   14.187229    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.308634    4.456419   16.347880    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.013375    2.207134   16.350321    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719088    4.458503   16.249029    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.471020    2.216498   16.286034    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736133    5.940490   14.192403    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022631    8.156232   14.185206    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298953    5.907728   14.212841    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586906    8.161985   14.173080    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594406    6.658393   16.252486    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307822    8.860370   16.280658    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020608    6.659924   16.300714    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307918    1.480313   14.198053    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588591    3.704601   14.193316    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188047    4.463261   16.247608    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.628557    2.202883   16.356104    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168315    5.937808   14.176155    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450542    8.155598   14.175552    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739953    8.898548   16.253433    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451499    6.685037   16.302384    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167139    8.882671   16.258883    ( 0.0000,  0.0000,  0.0000)
  48 H      0.364469    1.772610   19.767210    ( 0.0000,  0.0000,  0.0000)
  49 H      6.283339    2.969006   17.196507    ( 0.0000,  0.0000,  0.0000)
  50 H      6.620710    2.501230   19.972096    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000516    4.598937   19.740408    ( 0.0000,  0.0000,  0.0000)
  52 H      4.023780    4.580464   18.553640    ( 0.0000,  0.0000,  0.0000)
  53 H      0.639458    3.817222   19.721564    ( 0.0000,  0.0000,  0.0000)
  54 H      1.298635    4.730465   18.631075    ( 0.0000,  0.0000,  0.0000)
  55 H      4.701164    1.511675   20.145281    ( 0.0000,  0.0000,  0.0000)
  56 H      4.662791    3.093343   20.149173    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360731    6.030577   19.687315    ( 0.0000,  0.0000,  0.0000)
  58 H      7.406557    6.927235   18.518607    ( 0.0000,  0.0000,  0.0000)
  59 H      6.200863    6.793670   20.063673    ( 0.0000,  0.0000,  0.0000)
  60 H      3.013894    8.956126   19.720183    ( 0.0000,  0.0000,  0.0000)
  61 H      4.051762    8.946968   18.547864    ( 0.0000,  0.0000,  0.0000)
  62 H      0.786615    8.317630   19.784056    ( 0.0000,  0.0000,  0.0000)
  63 H      1.292543    9.237811   18.623240    ( 0.0000,  0.0000,  0.0000)
  64 H      4.736697    5.938124   20.088474    ( 0.0000,  0.0000,  0.0000)
  65 H      4.681795    7.596251   20.094519    ( 0.0000,  0.0000,  0.0000)
  66 O      7.565114    2.604508   19.577918    ( 0.0000,  0.0000,  0.0000)
  67 O      3.997412    4.628257   19.557383    ( 0.0000,  0.0000,  0.0000)
  68 O      1.326947    0.246712   19.623727    ( 0.0000,  0.0000,  0.0000)
  69 O      5.126953    2.311051   20.567493    ( 0.0000,  0.0000,  0.0000)
  70 O      7.522945    6.889761   19.528055    ( 0.0000,  0.0000,  0.0000)
  71 O      4.013127    8.901471   19.556978    ( 0.0000,  0.0000,  0.0000)
  72 O      1.264577    4.668755   19.620225    ( 0.0000,  0.0000,  0.0000)
  73 O      5.213447    6.775523   20.461963    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  10:59:45  -1.99   +inf  -270.759944    4             
iter:   2  11:00:03  -3.11  -2.39  -270.607179    4             
iter:   3  11:00:21  -3.45  -2.46  -270.551866    3             
iter:   4  11:00:39  -2.87  -2.49  -270.363352    4             
iter:   5  11:00:57  -3.55  -2.70  -270.310168    4             
iter:   6  11:01:16  -3.57  -2.90  -270.302222    3             
iter:   7  11:01:34  -3.96  -3.04  -270.295167    3             
iter:   8  11:01:52  -4.82  -3.18  -270.291221    2             
iter:   9  11:02:10  -4.22  -3.27  -270.289441    3             
iter:  10  11:02:28  -5.51  -3.41  -270.287518    3             
iter:  11  11:02:46  -5.53  -3.64  -270.287880    3             
iter:  12  11:03:05  -5.20  -3.55  -270.287189    2             
iter:  13  11:03:23  -5.96  -3.88  -270.287243    2             
iter:  14  11:03:41  -5.84  -3.98  -270.286990    2             
iter:  15  11:03:59  -5.84  -4.01  -270.287099    2             
iter:  16  11:04:17  -6.73  -4.19  -270.287074    2             
iter:  17  11:04:35  -6.60  -4.33  -270.286976    2             
iter:  18  11:04:54  -6.54  -4.41  -270.286887    2             
iter:  19  11:05:12  -7.35  -4.58  -270.286890    2             
iter:  20  11:05:30  -7.78  -4.77  -270.286897    2             

Converged after 20 iterations.

Dipole moment: (41.923318, -10.295147, 0.105980) |e|*Ang

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

Kinetic:       -605.987467
Potential:     +453.693419
External:        +0.000000
XC:            -128.706113
Entropy (-ST):   -0.517081
Local:          +10.971805
--------------------------
Free energy:   -270.545438
Extrapolated:  -270.286897

Fermi level: -2.24367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50390    0.23275
  0   296     -2.46786    0.22599
  0   297     -2.33558    0.17871
  0   298     -2.01340    0.02272

  1   295     -2.56992    0.24078
  1   296     -2.52042    0.23522
  1   297     -2.41121    0.21057
  1   298     -2.34727    0.18452


No gap

Forces in eV/Ang:
  0 Cu    0.00206    0.00107    0.03810
  1 Cu   -0.00666   -0.00101    0.04717
  2 Cu   -0.00173   -0.00491    0.03865
  3 Cu    0.00460   -0.00025    0.02900
  4 Cu   -0.00240   -0.01527   -0.07767
  5 Cu    0.00735    0.03806    0.06349
  6 Cu    0.00659   -0.01160   -0.02345
  7 Cu   -0.00651    0.00789   -0.05143
  8 Cu    0.00367   -0.00972   -0.00470
  9 Cu    0.00454   -0.00043    0.00261
 10 Cu   -0.02568   -0.02720   -0.05615
 11 Cu   -0.00258   -0.00723   -0.02875
 12 Cu   -0.01732   -0.03326   -0.07436
 13 Cu    0.02854    0.02339   -0.07164
 14 Cu   -0.00578   -0.01410    0.00687
 15 Cu   -0.07291   -0.01042   -0.01060
 16 Cu    0.00004    0.00262    0.04916
 17 Cu    0.01005   -0.00082    0.03709
 18 Cu    0.00534   -0.00071    0.03564
 19 Cu   -0.00460   -0.00159    0.03970
 20 Cu   -0.00859   -0.04820   -0.02116
 21 Cu    0.00472    0.01973   -0.06034
 22 Cu   -0.02077    0.00805   -0.05535
 23 Cu   -0.00234   -0.00759   -0.01606
 24 Cu    0.00948    0.00266   -0.00936
 25 Cu    0.00957    0.03167   -0.05389
 26 Cu    0.00901   -0.00479    0.01078
 27 Cu    0.01725    0.03239    0.03313
 28 Cu    0.01260    0.00426    0.00361
 29 Cu   -0.00901    0.04291   -0.00945
 30 Cu    0.00136    0.00032    0.04720
 31 Cu    0.00339    0.00021    0.04697
 32 Cu    0.01421    0.02753   -0.07203
 33 Cu   -0.00298   -0.01411   -0.06471
 34 Cu    0.01578   -0.02407   -0.00124
 35 Cu    0.01550   -0.00987   -0.01737
 36 Cu    0.00827   -0.02639   -0.00968
 37 Cu   -0.12286    0.05811    0.00774
 38 Cu   -0.00387    0.00501    0.04056
 39 Cu   -0.00432    0.00432    0.05263
 40 Cu   -0.00279    0.00437   -0.10002
 41 Cu    0.01429   -0.00474   -0.07460
 42 Cu    0.01828    0.01038   -0.05067
 43 Cu   -0.00281   -0.00856    0.00628
 44 Cu   -0.00127    0.00494   -0.00623
 45 Cu   -0.01383   -0.04426    0.01897
 46 Cu    0.00486   -0.02282   -0.03472
 47 Cu    0.00064    0.01359    0.01035
 48 H    -0.03835   -0.16423    0.15368
 49 H     0.03667   -0.02349    0.04387
 50 H     0.08903   -0.19357    0.09368
 51 H    -0.22104    0.03876    0.09128
 52 H     0.14611    0.05892    0.01805
 53 H     0.03080   -0.22252    0.09490
 54 H     0.12781    0.01306   -0.46671
 55 H     0.01935   -0.03093    0.06940
 56 H    -0.02988   -0.02082    0.13654
 57 H     0.12793   -0.21045   -0.03594
 58 H     0.07754   -0.03904    0.18516
 59 H     0.20216    0.10491   -0.06666
 60 H    -0.26579   -0.01676    0.11017
 61 H     0.17625   -0.07523    0.15194
 62 H    -0.04366   -0.08111   -0.08099
 63 H    -0.02068   -0.04296    0.00933
 64 H    -0.17872   -0.28573   -0.04216
 65 H     0.07843    0.21778   -0.06330
 66 O    -0.08796    0.15601   -0.04142
 67 O     0.10104    0.00757   -0.02070
 68 O     0.12360    0.14709   -0.14051
 69 O     0.08713    0.20053    0.18368
 70 O    -0.19856    0.18961   -0.01001
 71 O     0.15653   -0.08510   -0.20776
 72 O     0.15421    0.31004    0.16476
 73 O    -0.40747    0.00481    0.13388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.157416    1.488714   14.205357    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451535    3.699157   14.173058    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754663    1.490949   14.198535    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022237    3.702937   14.186242    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.306471    4.464090   16.327965    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004519    2.200577   16.330701    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721317    4.454150   16.243944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.462017    2.214267   16.284763    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735532    5.939295   14.188886    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025708    8.153823   14.181620    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299284    5.910467   14.204005    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587371    8.159216   14.170599    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598336    6.660927   16.255478    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312247    8.860103   16.278802    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018060    6.664482   16.298389    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311618    1.477980   14.204535    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589088    3.701078   14.195834    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188430    4.455990   16.241958    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.608030    2.211940   16.359938    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169228    5.936469   14.173237    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450528    8.158674   14.172188    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739973    8.889731   16.250971    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453596    6.683634   16.294456    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167100    8.881816   16.258360    ( 0.0000,  0.0000,  0.0000)
  48 H      0.374531    1.784163   19.804318    ( 0.0000,  0.0000,  0.0000)
  49 H      6.275239    2.975340   17.196735    ( 0.0000,  0.0000,  0.0000)
  50 H      6.645839    2.482661   20.016548    ( 0.0000,  0.0000,  0.0000)
  51 H      2.960098    4.607163   19.724620    ( 0.0000,  0.0000,  0.0000)
  52 H      4.031592    4.600232   18.550072    ( 0.0000,  0.0000,  0.0000)
  53 H      0.670226    3.798718   19.717680    ( 0.0000,  0.0000,  0.0000)
  54 H      1.333595    4.713655   18.581946    ( 0.0000,  0.0000,  0.0000)
  55 H      4.714013    1.512908   20.189234    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642568    3.097049   20.197411    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366481    6.028017   19.688334    ( 0.0000,  0.0000,  0.0000)
  58 H      7.412868    6.934461   18.543479    ( 0.0000,  0.0000,  0.0000)
  59 H      6.186500    6.803806   20.086068    ( 0.0000,  0.0000,  0.0000)
  60 H      2.985785    8.924317   19.704450    ( 0.0000,  0.0000,  0.0000)
  61 H      4.074875    8.920477   18.552021    ( 0.0000,  0.0000,  0.0000)
  62 H      0.814507    8.302992   19.756217    ( 0.0000,  0.0000,  0.0000)
  63 H      1.304570    9.220129   18.606274    ( 0.0000,  0.0000,  0.0000)
  64 H      4.717644    5.930928   20.102484    ( 0.0000,  0.0000,  0.0000)
  65 H      4.692627    7.599644   20.101950    ( 0.0000,  0.0000,  0.0000)
  66 O      7.573344    2.620807   19.575772    ( 0.0000,  0.0000,  0.0000)
  67 O      3.983093    4.630326   19.561665    ( 0.0000,  0.0000,  0.0000)
  68 O      1.313031    0.270468   19.611659    ( 0.0000,  0.0000,  0.0000)
  69 O      5.140309    2.336811   20.596406    ( 0.0000,  0.0000,  0.0000)
  70 O      7.524409    6.893601   19.546336    ( 0.0000,  0.0000,  0.0000)
  71 O      3.999217    8.906554   19.544181    ( 0.0000,  0.0000,  0.0000)
  72 O      1.296341    4.679178   19.603696    ( 0.0000,  0.0000,  0.0000)
  73 O      5.164718    6.780636   20.457141    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:06:01  -2.18   +inf  -271.019214    4             
iter:   2  11:06:20  -2.66  -2.24  -270.716589    4             
iter:   3  11:06:38  -3.38  -2.35  -270.377300    3             
iter:   4  11:06:56  -3.60  -2.67  -270.322467    4             
iter:   5  11:07:14  -3.66  -2.86  -270.304054    3             
iter:   6  11:07:32  -4.27  -2.94  -270.296767    3             
iter:   7  11:07:50  -3.83  -3.11  -270.294307    3             
iter:   8  11:08:09  -5.12  -3.20  -270.289892    3             
iter:   9  11:08:27  -4.38  -3.31  -270.288044    3             
iter:  10  11:08:45  -5.44  -3.67  -270.286547    2             
iter:  11  11:09:03  -5.04  -3.83  -270.287260    3             
iter:  12  11:09:21  -6.28  -3.87  -270.286912    2             
iter:  13  11:09:39  -5.52  -4.01  -270.286496    3             
iter:  14  11:09:58  -6.86  -4.21  -270.286438    2             
iter:  15  11:10:16  -6.75  -4.38  -270.286468    2             
iter:  16  11:10:34  -6.79  -4.43  -270.286401    2             
iter:  17  11:10:52  -7.45  -4.60  -270.286408    2             

Converged after 17 iterations.

Dipole moment: (42.425653, -8.790912, 0.137381) |e|*Ang

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

Kinetic:       -608.919091
Potential:     +455.831563
External:        +0.000000
XC:            -127.910838
Entropy (-ST):   -0.516556
Local:          +10.970235
--------------------------
Free energy:   -270.544686
Extrapolated:  -270.286408

Fermi level: -2.21926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.47819    0.23254
  0   296     -2.44239    0.22576
  0   297     -2.31152    0.17889
  0   298     -1.98819    0.02256

  1   295     -2.54519    0.24075
  1   296     -2.49648    0.23529
  1   297     -2.38580    0.21024
  1   298     -2.32509    0.18559


No gap

Forces in eV/Ang:
  0 Cu    0.00169    0.00172    0.03582
  1 Cu   -0.00629   -0.00136    0.04464
  2 Cu   -0.00151   -0.00436    0.03619
  3 Cu    0.00465   -0.00075    0.02635
  4 Cu    0.00175   -0.01165   -0.09679
  5 Cu    0.00342    0.03649    0.03535
  6 Cu    0.00995   -0.01900   -0.01891
  7 Cu    0.00605    0.00998   -0.05813
  8 Cu   -0.03091    0.00083    0.02596
  9 Cu    0.00403   -0.00676    0.01205
 10 Cu   -0.01362   -0.02026   -0.00775
 11 Cu   -0.01242    0.00027   -0.05838
 12 Cu   -0.02303   -0.08193   -0.00406
 13 Cu    0.07088    0.06445   -0.00509
 14 Cu   -0.02582    0.00090    0.01476
 15 Cu   -0.06463   -0.01993   -0.03559
 16 Cu    0.00002    0.00196    0.04750
 17 Cu    0.01043   -0.00111    0.03557
 18 Cu    0.00535   -0.00033    0.03424
 19 Cu   -0.00507   -0.00199    0.03703
 20 Cu   -0.00661   -0.04469   -0.04512
 21 Cu    0.00156    0.01381   -0.07523
 22 Cu   -0.01712   -0.00123   -0.06540
 23 Cu    0.00671   -0.00418   -0.00622
 24 Cu   -0.00615    0.01815    0.00365
 25 Cu    0.01826    0.02301   -0.01225
 26 Cu    0.01946    0.00328    0.02045
 27 Cu    0.00546    0.01437    0.00721
 28 Cu   -0.00806   -0.00545    0.00949
 29 Cu    0.01559    0.01829   -0.01716
 30 Cu    0.00156    0.00143    0.04586
 31 Cu    0.00291   -0.00008    0.04682
 32 Cu    0.00910    0.02961   -0.07341
 33 Cu   -0.00786   -0.01311   -0.07199
 34 Cu    0.00294   -0.02968   -0.06016
 35 Cu    0.02111    0.00405   -0.06068
 36 Cu    0.00820    0.01348    0.01448
 37 Cu   -0.03300    0.00569   -0.01604
 38 Cu   -0.00388    0.00528    0.03858
 39 Cu   -0.00438    0.00389    0.05049
 40 Cu   -0.00175    0.00314   -0.11171
 41 Cu    0.01444   -0.00462   -0.08483
 42 Cu    0.01834    0.00972   -0.06661
 43 Cu   -0.01205   -0.00658    0.02047
 44 Cu   -0.00072   -0.02549    0.00182
 45 Cu   -0.02232    0.00047   -0.01253
 46 Cu   -0.01605   -0.03700   -0.01660
 47 Cu   -0.01018    0.03389   -0.00446
 48 H    -0.09364    0.23351   -0.14186
 49 H    -0.00914   -0.01257   -0.00074
 50 H     0.08923    0.21470   -0.10909
 51 H     0.31508    0.06562   -0.01984
 52 H     0.11155    0.03667    0.35950
 53 H     0.16166    0.18015    0.02901
 54 H     0.03599    0.00900    0.63513
 55 H     0.18712    0.42503    0.23635
 56 H    -0.12833    0.27790   -0.09660
 57 H     0.08558   -0.13743   -0.02408
 58 H    -0.01286   -0.00735   -0.06836
 59 H    -0.24142   -0.00204    0.08862
 60 H     0.16509    0.12548   -0.08346
 61 H     0.07446    0.01187   -0.35696
 62 H    -0.01313    0.20334    0.04962
 63 H    -0.01051    0.13750    0.00389
 64 H    -0.51044   -0.48851   -0.30536
 65 H    -0.63838    0.83498   -0.45515
 66 O     0.01417   -0.49456    0.38256
 67 O    -0.30316   -0.00535   -0.20634
 68 O     0.08993   -0.43049   -0.16736
 69 O     0.01185   -0.77131    0.14414
 70 O    -0.15904    0.01659    0.23893
 71 O    -0.09046   -0.06709    0.57244
 72 O    -0.21725   -0.11283   -0.83734
 73 O     1.29060   -0.42235    0.57749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.155903    1.489705   14.207091    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.450803    3.699477   14.175061    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.756250    1.493018   14.203559    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021443    3.704227   14.186737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.307557    4.460239   16.337963    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008964    2.203869   16.340551    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720198    4.456336   16.246497    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.466536    2.215387   16.285401    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735834    5.939895   14.190652    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024163    8.155033   14.183420    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299118    5.909092   14.208441    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587138    8.160606   14.171844    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596363    6.659655   16.253976    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.310025    8.860237   16.279734    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019339    6.662194   16.299556    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309761    1.479151   14.201281    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588839    3.702847   14.194570    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188238    4.459640   16.244794    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.618335    2.207393   16.358013    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168769    5.937141   14.174702    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450535    8.157130   14.173877    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739963    8.894157   16.252207    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452544    6.684338   16.298436    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167120    8.882245   16.258622    ( 0.0000,  0.0000,  0.0000)
  48 H      0.369479    1.778363   19.785689    ( 0.0000,  0.0000,  0.0000)
  49 H      6.279305    2.972160   17.196620    ( 0.0000,  0.0000,  0.0000)
  50 H      6.633223    2.491983   19.994232    ( 0.0000,  0.0000,  0.0000)
  51 H      2.980389    4.603033   19.732546    ( 0.0000,  0.0000,  0.0000)
  52 H      4.027670    4.590308   18.551863    ( 0.0000,  0.0000,  0.0000)
  53 H      0.654780    3.808007   19.719630    ( 0.0000,  0.0000,  0.0000)
  54 H      1.316044    4.722094   18.606610    ( 0.0000,  0.0000,  0.0000)
  55 H      4.707563    1.512289   20.167168    ( 0.0000,  0.0000,  0.0000)
  56 H      4.652720    3.095188   20.173194    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363595    6.029302   19.687822    ( 0.0000,  0.0000,  0.0000)
  58 H      7.409700    6.930833   18.530993    ( 0.0000,  0.0000,  0.0000)
  59 H      6.193711    6.798718   20.074825    ( 0.0000,  0.0000,  0.0000)
  60 H      2.999896    8.940286   19.712349    ( 0.0000,  0.0000,  0.0000)
  61 H      4.063272    8.933777   18.549934    ( 0.0000,  0.0000,  0.0000)
  62 H      0.800504    8.310341   19.770193    ( 0.0000,  0.0000,  0.0000)
  63 H      1.298532    9.229006   18.614791    ( 0.0000,  0.0000,  0.0000)
  64 H      4.727209    5.934540   20.095450    ( 0.0000,  0.0000,  0.0000)
  65 H      4.687189    7.597941   20.098219    ( 0.0000,  0.0000,  0.0000)
  66 O      7.569212    2.612624   19.576849    ( 0.0000,  0.0000,  0.0000)
  67 O      3.990282    4.629287   19.559515    ( 0.0000,  0.0000,  0.0000)
  68 O      1.320017    0.258542   19.617718    ( 0.0000,  0.0000,  0.0000)
  69 O      5.133604    2.323879   20.581891    ( 0.0000,  0.0000,  0.0000)
  70 O      7.523674    6.891673   19.537159    ( 0.0000,  0.0000,  0.0000)
  71 O      4.006200    8.904002   19.550605    ( 0.0000,  0.0000,  0.0000)
  72 O      1.280395    4.673945   19.611994    ( 0.0000,  0.0000,  0.0000)
  73 O      5.189181    6.778069   20.459562    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:11:24  -2.77   +inf  -270.630362    4             
iter:   2  11:11:42  -3.01  -2.44  -270.509902    4             
iter:   3  11:12:00  -3.79  -2.55  -270.349761    3             
iter:   4  11:12:18  -4.15  -2.95  -270.332584    4             
iter:   5  11:12:36  -4.18  -3.17  -270.328489    3             
iter:   6  11:12:54  -4.71  -3.14  -270.324746    3             
iter:   7  11:13:12  -4.33  -3.41  -270.324922    3             
iter:   8  11:13:31  -5.81  -3.47  -270.324081    2             
iter:   9  11:13:49  -5.00  -3.53  -270.322217    3             
iter:  10  11:14:07  -6.25  -4.02  -270.322186    2             
iter:  11  11:14:25  -5.65  -4.08  -270.322133    3             
iter:  12  11:14:43  -7.09  -4.18  -270.322117    2             
iter:  13  11:15:01  -6.33  -4.30  -270.322053    2             
iter:  14  11:15:19  -6.98  -4.38  -270.322079    2             
iter:  15  11:15:38  -7.04  -4.58  -270.322058    2             
iter:  16  11:15:56  -7.72  -4.64  -270.322070    2             

Converged after 16 iterations.

Dipole moment: (42.183241, -9.584768, 0.121964) |e|*Ang

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

Kinetic:       -607.576989
Potential:     +454.851845
External:        +0.000000
XC:            -128.311352
Entropy (-ST):   -0.516781
Local:          +10.972815
--------------------------
Free energy:   -270.580461
Extrapolated:  -270.322070

Fermi level: -2.23143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49095    0.23264
  0   296     -2.45514    0.22588
  0   297     -2.32354    0.17882
  0   298     -2.00083    0.02266

  1   295     -2.55751    0.24077
  1   296     -2.50846    0.23526
  1   297     -2.39849    0.21042
  1   298     -2.33616    0.18507


No gap

Forces in eV/Ang:
  0 Cu    0.00144    0.00169    0.03549
  1 Cu   -0.00700   -0.00095    0.04411
  2 Cu   -0.00134   -0.00445    0.03583
  3 Cu    0.00460   -0.00054    0.02609
  4 Cu   -0.00080   -0.01335   -0.08635
  5 Cu    0.00565    0.03798    0.04941
  6 Cu    0.00814   -0.01464   -0.02011
  7 Cu   -0.00102    0.00934   -0.05470
  8 Cu   -0.01345   -0.00238    0.01248
  9 Cu    0.00378   -0.00310    0.00960
 10 Cu   -0.01996   -0.02207   -0.02948
 11 Cu   -0.00727   -0.00271   -0.04045
 12 Cu   -0.02195   -0.05742   -0.03953
 13 Cu    0.05115    0.04342   -0.03784
 14 Cu   -0.01377   -0.00494    0.00958
 15 Cu   -0.06704   -0.01754   -0.02306
 16 Cu    0.00007    0.00252    0.04657
 17 Cu    0.01025   -0.00112    0.03461
 18 Cu    0.00518   -0.00076    0.03349
 19 Cu   -0.00468   -0.00200    0.03678
 20 Cu   -0.00764   -0.04717   -0.03308
 21 Cu    0.00321    0.01636   -0.06685
 22 Cu   -0.01899    0.00312   -0.05954
 23 Cu    0.00226   -0.00726   -0.00744
 24 Cu    0.00124    0.00958    0.00062
 25 Cu    0.01367    0.02565   -0.02998
 26 Cu    0.01415   -0.00144    0.01812
 27 Cu    0.00989    0.02504    0.02158
 28 Cu    0.00129   -0.00129    0.00933
 29 Cu    0.00236    0.03197   -0.01252
 30 Cu    0.00162    0.00069    0.04463
 31 Cu    0.00370    0.00017    0.04501
 32 Cu    0.01224    0.02889   -0.07273
 33 Cu   -0.00482   -0.01330   -0.06743
 34 Cu    0.00908   -0.02478   -0.02816
 35 Cu    0.01848   -0.00227   -0.03655
 36 Cu    0.00791   -0.00518    0.00448
 37 Cu   -0.07814    0.02919   -0.00449
 38 Cu   -0.00376    0.00499    0.03794
 39 Cu   -0.00451    0.00407    0.05013
 40 Cu   -0.00213    0.00351   -0.10611
 41 Cu    0.01425   -0.00484   -0.07967
 42 Cu    0.01828    0.00942   -0.05785
 43 Cu   -0.00723   -0.00960    0.01576
 44 Cu   -0.00061   -0.01094    0.00102
 45 Cu   -0.01787   -0.02350    0.00343
 46 Cu   -0.00333   -0.02747   -0.02471
 47 Cu   -0.00434    0.02289    0.00418
 48 H    -0.06455    0.03341    0.01384
 49 H     0.01332   -0.01813    0.02104
 50 H     0.08159    0.00757    0.00058
 51 H     0.05960    0.05303    0.03009
 52 H     0.13027    0.04916    0.18437
 53 H     0.10323   -0.01628    0.06123
 54 H     0.08099    0.00248    0.10818
 55 H     0.10272    0.19420    0.15509
 56 H    -0.07840    0.13295    0.01711
 57 H     0.10701   -0.17459   -0.03050
 58 H     0.03256   -0.02433    0.05995
 59 H    -0.02049    0.05306    0.01537
 60 H    -0.05419    0.05150    0.01268
 61 H     0.12091   -0.02581   -0.10107
 62 H    -0.03022    0.04696   -0.01678
 63 H    -0.01491    0.04473   -0.00231
 64 H    -0.34391   -0.38394   -0.17263
 65 H    -0.27233    0.49790   -0.24831
 66 O    -0.02210   -0.16048    0.16319
 67 O    -0.11040    0.00074   -0.11058
 68 O     0.11139   -0.12725   -0.14113
 69 O     0.04462   -0.29242    0.18165
 70 O    -0.18351    0.09903    0.11780
 71 O     0.04821   -0.07666    0.18081
 72 O    -0.02318    0.09671   -0.35952
 73 O     0.42896   -0.18277    0.34070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H       OHO      |  
 |    |         H   H  O |  
 |   H|    H           H |  
 |   H|O     OHO   H     |  
 | H  |H Cu   HCu    OCu |  
 |  O | H  Cu    Cu    Cu|  
 |  H |           H      |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.158109    1.487153   14.204306    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452930    3.698369   14.171222    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750538    1.485935   14.188780    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.022615    3.700870   14.181523    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.302773    4.463554   16.310463    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003629    2.200435   16.313621    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.721464    4.450689   16.241374    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449132    2.210935   16.281544    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735352    5.937765   14.185701    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.027933    8.153109   14.179190    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300879    5.914863   14.195027    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589114    8.157147   14.170687    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.602044    6.665047   16.259266    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.315384    8.859749   16.278406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016535    6.670742   16.295551    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.315064    1.473933   14.206191    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591250    3.698395   14.193926    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.189517    4.450507   16.238499    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586367    2.220928   16.362085    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.169139    5.934609   14.172796    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450473    8.159667   14.169942    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738219    8.881334   16.249585    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.454730    6.679916   16.286539    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166644    8.883571   16.258332    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373972    1.800086   19.830028    ( 0.0000,  0.0000,  0.0000)
  49 H      6.270388    2.978196   17.198542    ( 0.0000,  0.0000,  0.0000)
  50 H      6.669702    2.472837   20.048043    ( 0.0000,  0.0000,  0.0000)
  51 H      2.945365    4.617804   19.714494    ( 0.0000,  0.0000,  0.0000)
  52 H      4.049766    4.618828   18.566675    ( 0.0000,  0.0000,  0.0000)
  53 H      0.706541    3.793119   19.718744    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365570    4.702542   18.561768    ( 0.0000,  0.0000,  0.0000)
  55 H      4.736580    1.540323   20.238052    ( 0.0000,  0.0000,  0.0000)
  56 H      4.624610    3.105456   20.235235    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378595    6.015437   19.683381    ( 0.0000,  0.0000,  0.0000)
  58 H      7.420751    6.936984   18.562820    ( 0.0000,  0.0000,  0.0000)
  59 H      6.177871    6.816903   20.101876    ( 0.0000,  0.0000,  0.0000)
  60 H      2.969137    8.907234   19.692257    ( 0.0000,  0.0000,  0.0000)
  61 H      4.102618    8.899595   18.545903    ( 0.0000,  0.0000,  0.0000)
  62 H      0.834289    8.303399   19.733748    ( 0.0000,  0.0000,  0.0000)
  63 H      1.311375    9.212599   18.595302    ( 0.0000,  0.0000,  0.0000)
  64 H      4.674899    5.893693   20.097692    ( 0.0000,  0.0000,  0.0000)
  65 H      4.677571    7.645185   20.085202    ( 0.0000,  0.0000,  0.0000)
  66 O      7.577690    2.611054   19.593033    ( 0.0000,  0.0000,  0.0000)
  67 O      3.954334    4.633126   19.554550    ( 0.0000,  0.0000,  0.0000)
  68 O      1.311669    0.267475   19.589708    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149911    2.325086   20.628954    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508419    6.899229   19.577766    ( 0.0000,  0.0000,  0.0000)
  71 O      3.985560    8.901605   19.554199    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310619    4.685925   19.555726    ( 0.0000,  0.0000,  0.0000)
  73 O      5.162672    6.766243   20.484333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:16:27  -1.98   +inf  -271.034776    4             
iter:   2  11:16:46  -2.74  -2.25  -270.732363    4             
iter:   3  11:17:04  -3.43  -2.35  -270.473548    3             
iter:   4  11:17:22  -3.13  -2.58  -270.347603    4             
iter:   5  11:17:40  -3.51  -2.72  -270.284872    3             
iter:   6  11:17:58  -3.67  -2.92  -270.274731    3             
iter:   7  11:18:16  -3.76  -3.07  -270.275924    3             
iter:   8  11:18:35  -4.29  -3.10  -270.263093    2             
iter:   9  11:18:53  -5.12  -3.45  -270.262319    3             
iter:  10  11:19:11  -5.28  -3.54  -270.262574    3             
iter:  11  11:19:29  -5.05  -3.65  -270.262189    3             
iter:  12  11:19:47  -5.51  -3.69  -270.262540    2             
iter:  13  11:20:05  -5.80  -3.90  -270.262103    2             
iter:  14  11:20:24  -6.85  -4.06  -270.262033    2             
iter:  15  11:20:42  -5.72  -4.11  -270.261839    3             
iter:  16  11:21:00  -7.12  -4.23  -270.261847    2             
iter:  17  11:21:18  -6.29  -4.42  -270.261940    3             
iter:  18  11:21:36  -6.55  -4.42  -270.261878    2             
iter:  19  11:21:54  -7.58  -4.69  -270.261881    2             

Converged after 19 iterations.

Dipole moment: (43.002861, -7.277890, 0.112925) |e|*Ang

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

Kinetic:       -608.918214
Potential:     +455.869957
External:        +0.000000
XC:            -127.924967
Entropy (-ST):   -0.515922
Local:          +10.969304
--------------------------
Free energy:   -270.519842
Extrapolated:  -270.261881

Fermi level: -2.23487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49214    0.23227
  0   296     -2.45653    0.22543
  0   297     -2.32666    0.17865
  0   298     -2.00327    0.02245

  1   295     -2.56054    0.24073
  1   296     -2.51225    0.23531
  1   297     -2.40074    0.21002
  1   298     -2.34193    0.18618


No gap

Forces in eV/Ang:
  0 Cu    0.00132    0.00122    0.03742
  1 Cu   -0.00650   -0.00189    0.04546
  2 Cu   -0.00088   -0.00463    0.03802
  3 Cu    0.00477   -0.00162    0.02632
  4 Cu    0.00120   -0.00869   -0.11509
  5 Cu   -0.00427    0.03246    0.01416
  6 Cu    0.01328   -0.02580   -0.02260
  7 Cu    0.01478    0.00921   -0.06933
  8 Cu   -0.05062    0.00712    0.03642
  9 Cu    0.00387   -0.01432    0.01841
 10 Cu    0.00508   -0.00074    0.05318
 11 Cu   -0.01537    0.00392   -0.06091
 12 Cu   -0.01855   -0.04608    0.04819
 13 Cu    0.01913    0.04605    0.04728
 14 Cu   -0.03019    0.00934    0.01049
 15 Cu   -0.01487   -0.01853   -0.03476
 16 Cu    0.00005    0.00248    0.04840
 17 Cu    0.01077   -0.00113    0.03688
 18 Cu    0.00542    0.00068    0.03520
 19 Cu   -0.00595   -0.00175    0.03713
 20 Cu   -0.00299   -0.03719   -0.06236
 21 Cu   -0.00102    0.01191   -0.09125
 22 Cu   -0.01186   -0.00513   -0.07608
 23 Cu    0.01695   -0.00214    0.00521
 24 Cu   -0.01777    0.02507    0.01156
 25 Cu    0.01749   -0.00173    0.04161
 26 Cu    0.02142    0.01017    0.01940
 27 Cu   -0.01380   -0.02368    0.00185
 28 Cu   -0.03392   -0.00217    0.02144
 29 Cu    0.03391   -0.02937   -0.01549
 30 Cu    0.00138    0.00165    0.04757
 31 Cu    0.00293   -0.00079    0.04918
 32 Cu    0.00867    0.02726   -0.07430
 33 Cu   -0.00727   -0.01532   -0.07663
 34 Cu   -0.01587   -0.01867   -0.09265
 35 Cu    0.01291    0.01453   -0.07034
 36 Cu   -0.01340    0.03529   -0.00153
 37 Cu    0.08754   -0.05497   -0.03925
 38 Cu   -0.00403    0.00596    0.03980
 39 Cu   -0.00409    0.00453    0.05216
 40 Cu   -0.00191    0.00030   -0.11415
 41 Cu    0.01466   -0.00420   -0.09077
 42 Cu    0.01664    0.00920   -0.07283
 43 Cu   -0.01463   -0.00528    0.02302
 44 Cu   -0.00300   -0.04165    0.00864
 45 Cu   -0.01307    0.06062    0.00294
 46 Cu   -0.02717   -0.03270    0.01090
 47 Cu   -0.01681    0.03609   -0.01688
 48 H     0.36319   -0.49073   -0.01552
 49 H    -0.04453    0.00590   -0.00085
 50 H    -0.19197    0.25969   -0.02870
 51 H    -0.16659    0.06739   -0.08443
 52 H     0.03723   -0.01144   -0.39361
 53 H     0.12218    0.39851   -0.18362
 54 H    -0.02259   -0.00907   -0.35241
 55 H    -0.55658   -1.02852   -0.45997
 56 H     0.46623   -0.51921    0.29710
 57 H    -0.34285    0.43054    0.03985
 58 H    -0.09507    0.07511    0.28235
 59 H    -0.39284   -0.28063    0.17276
 60 H     0.11515    0.12641   -0.11501
 61 H    -0.09166    0.02573    0.35938
 62 H    -0.30525   -0.21392    0.19019
 63 H    -0.02445    0.20641   -0.41431
 64 H     0.20998    0.55624    0.12197
 65 H     0.01345   -0.59927    0.26528
 66 O    -0.07062    0.23967    0.10667
 67 O     0.42395   -0.00922    0.68352
 68 O     0.37536   -0.10978    0.22073
 69 O     0.08495    1.58342    0.27085
 70 O     0.56400   -0.61877   -0.39229
 71 O     0.28046   -0.18667   -0.13786
 72 O    -0.41408   -0.31361    0.52103
 73 O    -0.19144    0.29509   -0.64052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156706    1.488776   14.206077    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451577    3.699074   14.173664    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.754171    1.490439   14.198179    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021869    3.703005   14.184839    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.305815    4.461446   16.327951    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007022    2.202619   16.330747    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720659    4.454280   16.244632    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.460201    2.213766   16.283997    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735658    5.939119   14.188849    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025536    8.154333   14.181880    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299759    5.911193   14.203558    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587857    8.159347   14.171423    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598431    6.661618   16.255902    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311976    8.860059   16.279251    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018318    6.665306   16.298098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.311691    1.477251   14.203068    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589716    3.701226   14.194335    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188704    4.456315   16.242503    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.606697    2.212320   16.359496    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168904    5.936219   14.174008    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450513    8.158054   14.172444    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.739328    8.889489   16.251252    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453340    6.682728   16.294105    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166946    8.882728   16.258517    ( 0.0000,  0.0000,  0.0000)
  48 H      0.371115    1.786271   19.801830    ( 0.0000,  0.0000,  0.0000)
  49 H      6.276059    2.974357   17.197320    ( 0.0000,  0.0000,  0.0000)
  50 H      6.646503    2.485013   20.013821    ( 0.0000,  0.0000,  0.0000)
  51 H      2.967639    4.608410   19.725975    ( 0.0000,  0.0000,  0.0000)
  52 H      4.035714    4.600691   18.557255    ( 0.0000,  0.0000,  0.0000)
  53 H      0.673623    3.802587   19.719307    ( 0.0000,  0.0000,  0.0000)
  54 H      1.334074    4.714976   18.590286    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718126    1.522494   20.192973    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642487    3.098926   20.195779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369055    6.024255   19.686205    ( 0.0000,  0.0000,  0.0000)
  58 H      7.413723    6.933072   18.542579    ( 0.0000,  0.0000,  0.0000)
  59 H      6.187944    6.805338   20.084672    ( 0.0000,  0.0000,  0.0000)
  60 H      2.988699    8.928254   19.705034    ( 0.0000,  0.0000,  0.0000)
  61 H      4.077596    8.921333   18.548467    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812803    8.307814   19.756925    ( 0.0000,  0.0000,  0.0000)
  63 H      1.303207    9.223033   18.607696    ( 0.0000,  0.0000,  0.0000)
  64 H      4.708166    5.919670   20.096266    ( 0.0000,  0.0000,  0.0000)
  65 H      4.683688    7.615140   20.093480    ( 0.0000,  0.0000,  0.0000)
  66 O      7.572298    2.612053   19.582741    ( 0.0000,  0.0000,  0.0000)
  67 O      3.977195    4.630685   19.557707    ( 0.0000,  0.0000,  0.0000)
  68 O      1.316978    0.261794   19.607521    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139540    2.324318   20.599024    ( 0.0000,  0.0000,  0.0000)
  70 O      7.518120    6.894424   19.551942    ( 0.0000,  0.0000,  0.0000)
  71 O      3.998686    8.903130   19.551913    ( 0.0000,  0.0000,  0.0000)
  72 O      1.291397    4.678306   19.591510    ( 0.0000,  0.0000,  0.0000)
  73 O      5.179531    6.773764   20.468580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:22:26  -2.37   +inf  -270.871362    4             
iter:   2  11:22:44  -2.86  -2.33  -270.668018    4             
iter:   3  11:23:02  -3.59  -2.44  -270.444954    3             
iter:   4  11:23:21  -3.60  -2.75  -270.391605    4             
iter:   5  11:23:39  -3.81  -2.92  -270.366673    3             
iter:   6  11:23:57  -4.13  -2.99  -270.358496    3             
iter:   7  11:24:15  -3.97  -3.26  -270.363425    3             
iter:   8  11:24:33  -5.36  -3.20  -270.359086    2             
iter:   9  11:24:51  -4.42  -3.29  -270.353541    3             
iter:  10  11:25:10  -5.64  -3.71  -270.353366    2             
iter:  11  11:25:28  -5.58  -3.78  -270.353057    3             
iter:  12  11:25:46  -6.14  -3.89  -270.353181    2             
iter:  13  11:26:04  -6.29  -4.04  -270.353050    2             
iter:  14  11:26:22  -6.30  -4.07  -270.353083    3             
iter:  15  11:26:40  -6.74  -4.32  -270.353064    2             
iter:  16  11:26:58  -7.14  -4.55  -270.353043    2             
iter:  17  11:27:17  -6.94  -4.60  -270.353036    2             
iter:  18  11:27:35  -7.20  -4.78  -270.353032    2             
iter:  19  11:27:53  -7.49  -4.81  -270.353049    2             

Converged after 19 iterations.

Dipole moment: (42.510099, -8.759721, 0.118979) |e|*Ang

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

Kinetic:       -607.933957
Potential:     +455.068211
External:        +0.000000
XC:            -128.199200
Entropy (-ST):   -0.516441
Local:          +10.970117
--------------------------
Free energy:   -270.611270
Extrapolated:  -270.353049

Fermi level: -2.23223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49093    0.23250
  0   296     -2.45522    0.22573
  0   297     -2.32424    0.17877
  0   298     -2.00131    0.02259

  1   295     -2.55809    0.24074
  1   296     -2.50945    0.23529
  1   297     -2.39892    0.21029
  1   298     -2.33789    0.18551


No gap

Forces in eV/Ang:
  0 Cu    0.00159    0.00077    0.03707
  1 Cu   -0.00698   -0.00137    0.04543
  2 Cu   -0.00098   -0.00522    0.03769
  3 Cu    0.00502   -0.00092    0.02711
  4 Cu    0.00011   -0.01164   -0.09651
  5 Cu    0.00243    0.03534    0.03749
  6 Cu    0.00979   -0.01881   -0.02057
  7 Cu    0.00460    0.00875   -0.05919
  8 Cu   -0.02769    0.00033    0.02108
  9 Cu    0.00353   -0.00724    0.01168
 10 Cu   -0.01045   -0.01549   -0.00098
 11 Cu   -0.00953   -0.00059   -0.04838
 12 Cu   -0.01979   -0.05478   -0.00791
 13 Cu    0.04041    0.04509   -0.00701
 14 Cu   -0.02076   -0.00125    0.00839
 15 Cu   -0.04898   -0.01727   -0.02657
 16 Cu   -0.00034    0.00312    0.04800
 17 Cu    0.01036   -0.00105    0.03636
 18 Cu    0.00541    0.00045    0.03495
 19 Cu   -0.00546   -0.00189    0.03785
 20 Cu   -0.00627   -0.04352   -0.04321
 21 Cu    0.00146    0.01532   -0.07573
 22 Cu   -0.01647    0.00064   -0.06535
 23 Cu    0.00771   -0.00441   -0.00445
 24 Cu   -0.00526    0.01534    0.00302
 25 Cu    0.01538    0.01659   -0.00453
 26 Cu    0.01651    0.00308    0.01799
 27 Cu    0.00244    0.00728    0.01605
 28 Cu   -0.00973   -0.00049    0.01317
 29 Cu    0.01386    0.00910   -0.01254
 30 Cu    0.00114    0.00043    0.04674
 31 Cu    0.00321   -0.00023    0.04758
 32 Cu    0.01076    0.02779   -0.07238
 33 Cu   -0.00571   -0.01401   -0.07034
 34 Cu   -0.00008   -0.02346   -0.05165
 35 Cu    0.01595    0.00384   -0.04909
 36 Cu    0.00063    0.00863    0.00241
 37 Cu   -0.01841   -0.00101   -0.01665
 38 Cu   -0.00359    0.00606    0.03967
 39 Cu   -0.00397    0.00425    0.05173
 40 Cu   -0.00173    0.00238   -0.10855
 41 Cu    0.01436   -0.00469   -0.08346
 42 Cu    0.01796    0.00999   -0.06319
 43 Cu   -0.01023   -0.00699    0.01776
 44 Cu   -0.00148   -0.02186    0.00185
 45 Cu   -0.01657    0.00831    0.00282
 46 Cu   -0.01345   -0.03055   -0.01251
 47 Cu   -0.01015    0.02923   -0.00463
 48 H     0.08707   -0.15790   -0.00177
 49 H    -0.00703   -0.01008    0.01308
 50 H    -0.02294    0.09978   -0.01059
 51 H    -0.02244    0.05667   -0.00949
 52 H     0.08970    0.02329   -0.03324
 53 H     0.10995    0.13387   -0.02507
 54 H     0.03779    0.00188   -0.05661
 55 H    -0.11857   -0.21176   -0.05497
 56 H     0.11827   -0.11072    0.12522
 57 H    -0.06098    0.05480   -0.01087
 58 H    -0.01348    0.01226    0.13922
 59 H    -0.15681   -0.07109    0.07343
 60 H     0.00381    0.07928   -0.03587
 61 H     0.04940   -0.00921    0.05709
 62 H    -0.13637   -0.05223    0.05970
 63 H    -0.02092    0.10508   -0.15131
 64 H    -0.12346   -0.00170   -0.05541
 65 H    -0.13190    0.05335   -0.04835
 66 O    -0.03712   -0.01519    0.13183
 67 O     0.09681    0.00118    0.19190
 68 O     0.21421   -0.11672   -0.01217
 69 O     0.04427    0.36615    0.20324
 70 O     0.08205   -0.17501   -0.05089
 71 O     0.13060   -0.11660    0.08230
 72 O    -0.16915   -0.04835   -0.04985
 73 O     0.14750   -0.00095   -0.06204

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154916    1.487691   14.206970    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452873    3.697871   14.173183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.750579    1.485765   14.191576    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021409    3.701467   14.177699    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301695    4.457308   16.315105    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.008827    2.205720   16.318260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.719164    4.451687   16.243392    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.447601    2.210078   16.279654    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736204    5.937741   14.186219    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026641    8.155035   14.180327    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302084    5.915442   14.197205    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590386    8.158129   14.172765    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601212    6.664718   16.259584    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.313324    8.859864   16.280015    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018431    6.669997   16.295076    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313997    1.472620   14.200019    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592383    3.699658   14.189119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.189321    4.453180   16.240166    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590801    2.218171   16.359572    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168043    5.934413   14.174997    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450350    8.156971   14.170919    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736888    8.884683   16.250540    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452958    6.677708   16.287644    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165736    8.886300   16.257994    ( 0.0000,  0.0000,  0.0000)
  48 H      0.379840    1.782698   19.820302    ( 0.0000,  0.0000,  0.0000)
  49 H      6.271627    2.975864   17.199626    ( 0.0000,  0.0000,  0.0000)
  50 H      6.656651    2.486485   20.037343    ( 0.0000,  0.0000,  0.0000)
  51 H      2.948493    4.620375   19.717669    ( 0.0000,  0.0000,  0.0000)
  52 H      4.054538    4.615530   18.563512    ( 0.0000,  0.0000,  0.0000)
  53 H      0.708024    3.811774   19.716316    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359139    4.706875   18.569599    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720220    1.515674   20.219407    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642881    3.091130   20.235822    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369071    6.023867   19.682560    ( 0.0000,  0.0000,  0.0000)
  58 H      7.416795    6.936587   18.565357    ( 0.0000,  0.0000,  0.0000)
  59 H      6.169440    6.805980   20.100766    ( 0.0000,  0.0000,  0.0000)
  60 H      2.978187    8.921718   19.692371    ( 0.0000,  0.0000,  0.0000)
  61 H      4.100061    8.905475   18.555084    ( 0.0000,  0.0000,  0.0000)
  62 H      0.811840    8.297196   19.747725    ( 0.0000,  0.0000,  0.0000)
  63 H      1.306420    9.226764   18.585405    ( 0.0000,  0.0000,  0.0000)
  64 H      4.675276    5.902033   20.092128    ( 0.0000,  0.0000,  0.0000)
  65 H      4.669019    7.640021   20.083678    ( 0.0000,  0.0000,  0.0000)
  66 O      7.577123    2.605994   19.602463    ( 0.0000,  0.0000,  0.0000)
  67 O      3.973062    4.633223   19.571558    ( 0.0000,  0.0000,  0.0000)
  68 O      1.336374    0.256107   19.591981    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149310    2.360320   20.638697    ( 0.0000,  0.0000,  0.0000)
  70 O      7.522980    6.880416   19.569881    ( 0.0000,  0.0000,  0.0000)
  71 O      4.000245    8.890015   19.559919    ( 0.0000,  0.0000,  0.0000)
  72 O      1.287255    4.676762   19.557479    ( 0.0000,  0.0000,  0.0000)
  73 O      5.171052    6.769155   20.475374    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:28:24  -2.42   +inf  -270.707508    4             
iter:   2  11:28:43  -2.99  -2.39  -270.558308    4             
iter:   3  11:29:01  -3.72  -2.50  -270.397542    3             
iter:   4  11:29:19  -3.55  -2.78  -270.348081    4             
iter:   5  11:29:37  -3.87  -2.93  -270.325238    3             
iter:   6  11:29:55  -4.19  -3.09  -270.320218    3             
iter:   7  11:30:13  -4.13  -3.27  -270.321075    3             
iter:   8  11:30:31  -5.07  -3.28  -270.316776    2             
iter:   9  11:30:50  -4.68  -3.44  -270.316089    3             
iter:  10  11:31:08  -5.96  -3.78  -270.315373    2             
iter:  11  11:31:26  -5.26  -3.88  -270.316076    2             
iter:  12  11:31:44  -5.76  -3.78  -270.315707    3             
iter:  13  11:32:02  -5.96  -4.15  -270.315445    2             
iter:  14  11:32:21  -6.40  -4.13  -270.315287    2             
iter:  15  11:32:39  -6.65  -4.43  -270.315276    2             
iter:  16  11:32:57  -7.44  -4.60  -270.315295    2             

Converged after 16 iterations.

Dipole moment: (42.606837, -7.181470, 0.090600) |e|*Ang

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

Kinetic:       -609.316427
Potential:     +456.105589
External:        +0.000000
XC:            -127.812898
Entropy (-ST):   -0.516168
Local:          +10.966525
--------------------------
Free energy:   -270.573379
Extrapolated:  -270.315295

Fermi level: -2.25244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.51074    0.23244
  0   296     -2.47484    0.22559
  0   297     -2.34375    0.17841
  0   298     -2.02071    0.02243

  1   295     -2.57838    0.24075
  1   296     -2.52939    0.23525
  1   297     -2.41873    0.21015
  1   298     -2.35897    0.18592


No gap

Forces in eV/Ang:
  0 Cu    0.00114    0.00194    0.03788
  1 Cu   -0.00606   -0.00147    0.04545
  2 Cu   -0.00191   -0.00377    0.03938
  3 Cu    0.00390   -0.00115    0.02810
  4 Cu   -0.00471   -0.01237   -0.11475
  5 Cu   -0.00677    0.03372    0.02505
  6 Cu    0.01418   -0.02404   -0.03662
  7 Cu    0.00766    0.00856   -0.07526
  8 Cu   -0.02971    0.00405    0.00459
  9 Cu    0.00193   -0.01072    0.00472
 10 Cu    0.00343    0.00585    0.03979
 11 Cu   -0.00580    0.00368   -0.02872
 12 Cu   -0.01311   -0.00334    0.01236
 13 Cu   -0.02282    0.00985    0.01039
 14 Cu   -0.01232    0.00397    0.01684
 15 Cu    0.00932   -0.00761   -0.01658
 16 Cu    0.00076    0.00161    0.04862
 17 Cu    0.01097   -0.00096    0.03845
 18 Cu    0.00521   -0.00055    0.03595
 19 Cu   -0.00541   -0.00188    0.03810
 20 Cu   -0.00086   -0.03647   -0.05309
 21 Cu    0.00222    0.01598   -0.09163
 22 Cu   -0.01141    0.00023   -0.07730
 23 Cu    0.01517   -0.00377    0.00454
 24 Cu   -0.00992    0.01019    0.00906
 25 Cu    0.00883   -0.00921    0.03500
 26 Cu    0.00875    0.00173    0.00782
 27 Cu   -0.01873   -0.01952    0.00076
 28 Cu   -0.02796    0.00334    0.01345
 29 Cu    0.01964   -0.02710   -0.01132
 30 Cu    0.00263    0.00234    0.04783
 31 Cu    0.00341   -0.00085    0.04922
 32 Cu    0.01507    0.02456   -0.07943
 33 Cu   -0.00191   -0.01851   -0.07847
 34 Cu   -0.01812   -0.00287   -0.05208
 35 Cu   -0.00085    0.01096   -0.03553
 36 Cu   -0.02243    0.01544   -0.01071
 37 Cu    0.06024   -0.04088   -0.02582
 38 Cu   -0.00448    0.00480    0.04094
 39 Cu   -0.00478    0.00449    0.05311
 40 Cu   -0.00414   -0.00100   -0.10950
 41 Cu    0.01459   -0.00376   -0.08946
 42 Cu    0.01365    0.00749   -0.06427
 43 Cu   -0.00804   -0.00523    0.00572
 44 Cu   -0.00367   -0.02536    0.00623
 45 Cu   -0.00442    0.04453    0.00671
 46 Cu   -0.01169   -0.01028    0.00893
 47 Cu   -0.01274    0.01233    0.00060
 48 H     0.04012   -0.15114   -0.01300
 49 H    -0.02345    0.00107    0.01859
 50 H    -0.07255    0.10981    0.03457
 51 H     0.29834    0.05018   -0.05136
 52 H     0.04062    0.01380    0.29091
 53 H    -0.20351   -0.18159   -0.08506
 54 H    -0.03852   -0.04283   -0.50744
 55 H     0.54262    1.03513    0.60382
 56 H    -0.43284    0.82074   -0.33834
 57 H     0.12011   -0.26324    0.05976
 58 H    -0.03389    0.01006    0.04382
 59 H    -0.20236   -0.18972    0.09652
 60 H     0.14244    0.05104   -0.04171
 61 H     0.03670    0.00101    0.14440
 62 H     0.15436    0.35147   -0.03937
 63 H    -0.02228    0.06755    0.11834
 64 H     0.19992    0.36734    0.11907
 65 H     0.13283   -0.47481    0.21937
 66 O     0.09601   -0.06438    0.01146
 67 O    -0.21621    0.08853   -0.16069
 68 O    -0.13280   -0.52558   -0.12517
 69 O    -0.13699   -2.05580   -0.17556
 70 O    -0.01465    0.29344   -0.16110
 71 O     0.07707    0.01189    0.00311
 72 O     0.31017    0.30690    0.55115
 73 O    -0.50481    0.22425   -0.46388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.156119    1.488420   14.206370    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452002    3.698679   14.173506    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.752993    1.488907   14.196014    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021718    3.702501   14.182498    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.304464    4.460089   16.323740    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007614    2.203636   16.326654    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.720169    4.453430   16.244225    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.456070    2.212557   16.282573    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735837    5.938667   14.187987    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025898    8.154563   14.181371    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300521    5.912586   14.201475    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588686    8.158948   14.171863    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.599343    6.662634   16.257109    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312418    8.859995   16.279501    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018355    6.666844   16.297107    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312447    1.475733   14.202069    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590590    3.700712   14.192625    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188906    4.455288   16.241737    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.601486    2.214238   16.359521    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168622    5.935627   14.174332    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450459    8.157699   14.171944    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.738528    8.887913   16.251019    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.453214    6.681083   16.291987    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.166550    8.883899   16.258345    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373975    1.785100   19.807886    ( 0.0000,  0.0000,  0.0000)
  49 H      6.274606    2.974851   17.198076    ( 0.0000,  0.0000,  0.0000)
  50 H      6.649830    2.485496   20.021533    ( 0.0000,  0.0000,  0.0000)
  51 H      2.961362    4.612333   19.723252    ( 0.0000,  0.0000,  0.0000)
  52 H      4.041885    4.605555   18.559306    ( 0.0000,  0.0000,  0.0000)
  53 H      0.684901    3.805599   19.718326    ( 0.0000,  0.0000,  0.0000)
  54 H      1.342291    4.712320   18.583504    ( 0.0000,  0.0000,  0.0000)
  55 H      4.718813    1.520258   20.201639    ( 0.0000,  0.0000,  0.0000)
  56 H      4.642616    3.096370   20.208907    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369060    6.024128   19.685010    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414730    6.934225   18.550046    ( 0.0000,  0.0000,  0.0000)
  59 H      6.181878    6.805549   20.089948    ( 0.0000,  0.0000,  0.0000)
  60 H      2.985253    8.926111   19.700883    ( 0.0000,  0.0000,  0.0000)
  61 H      4.084961    8.916134   18.550636    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812487    8.304333   19.753909    ( 0.0000,  0.0000,  0.0000)
  63 H      1.304261    9.224256   18.600388    ( 0.0000,  0.0000,  0.0000)
  64 H      4.697383    5.913888   20.094910    ( 0.0000,  0.0000,  0.0000)
  65 H      4.678879    7.623297   20.090267    ( 0.0000,  0.0000,  0.0000)
  66 O      7.573880    2.610066   19.589206    ( 0.0000,  0.0000,  0.0000)
  67 O      3.975840    4.631517   19.562248    ( 0.0000,  0.0000,  0.0000)
  68 O      1.323337    0.259929   19.602427    ( 0.0000,  0.0000,  0.0000)
  69 O      5.142743    2.336121   20.612030    ( 0.0000,  0.0000,  0.0000)
  70 O      7.519714    6.889832   19.557823    ( 0.0000,  0.0000,  0.0000)
  71 O      3.999197    8.898830   19.554538    ( 0.0000,  0.0000,  0.0000)
  72 O      1.290039    4.677800   19.580353    ( 0.0000,  0.0000,  0.0000)
  73 O      5.176751    6.772253   20.470807    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:33:28  -2.77   +inf  -270.586698    4             
iter:   2  11:33:47  -3.22  -2.52  -270.499606    4             
iter:   3  11:34:05  -3.98  -2.63  -270.404623    3             
iter:   4  11:34:23  -3.94  -2.95  -270.381969    4             
iter:   5  11:34:41  -4.17  -3.12  -270.370913    3             
iter:   6  11:34:59  -4.49  -3.21  -270.368153    3             
iter:   7  11:35:17  -4.42  -3.46  -270.369695    3             
iter:   8  11:35:35  -5.65  -3.42  -270.367962    2             
iter:   9  11:35:54  -4.92  -3.53  -270.366193    3             
iter:  10  11:36:12  -6.03  -3.89  -270.366127    2             
iter:  11  11:36:30  -5.96  -3.98  -270.365987    3             
iter:  12  11:36:48  -6.41  -4.02  -270.366056    2             
iter:  13  11:37:06  -6.70  -4.21  -270.365986    2             
iter:  14  11:37:24  -6.71  -4.26  -270.366033    2             
iter:  15  11:37:42  -7.17  -4.46  -270.366005    2             
iter:  16  11:38:01  -7.36  -4.65  -270.365996    2             
iter:  17  11:38:19  -6.70  -4.70  -270.366015    2             
iter:  18  11:38:37  -7.68  -4.76  -270.366006    2             

Converged after 18 iterations.

Dipole moment: (42.548062, -8.243156, 0.109988) |e|*Ang

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

Kinetic:       -608.528884
Potential:     +455.514069
External:        +0.000000
XC:            -128.056384
Entropy (-ST):   -0.516367
Local:          +10.963377
--------------------------
Free energy:   -270.624189
Extrapolated:  -270.366006

Fermi level: -2.23824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49681    0.23248
  0   296     -2.46103    0.22568
  0   297     -2.33003    0.17866
  0   298     -2.00700    0.02253

  1   295     -2.56411    0.24075
  1   296     -2.51540    0.23528
  1   297     -2.40484    0.21026
  1   298     -2.34417    0.18564


No gap

Forces in eV/Ang:
  0 Cu    0.00121    0.00183    0.03919
  1 Cu   -0.00650   -0.00116    0.04695
  2 Cu   -0.00145   -0.00430    0.03969
  3 Cu    0.00422   -0.00077    0.02892
  4 Cu   -0.00141   -0.01200   -0.10266
  5 Cu   -0.00021    0.03510    0.03305
  6 Cu    0.01080   -0.02063   -0.02665
  7 Cu    0.00523    0.00898   -0.06426
  8 Cu   -0.02663    0.00126    0.01568
  9 Cu    0.00512   -0.00851    0.01042
 10 Cu   -0.00498   -0.00866    0.01334
 11 Cu   -0.00952    0.00091   -0.04111
 12 Cu   -0.01748   -0.03592    0.00099
 13 Cu    0.01772    0.03434    0.00250
 14 Cu   -0.01761    0.00137    0.01543
 15 Cu   -0.02668   -0.01283   -0.02163
 16 Cu    0.00056    0.00202    0.04965
 17 Cu    0.01088   -0.00128    0.03861
 18 Cu    0.00499   -0.00040    0.03698
 19 Cu   -0.00526   -0.00193    0.03962
 20 Cu   -0.00493   -0.04115   -0.04651
 21 Cu    0.00143    0.01540   -0.08083
 22 Cu   -0.01494    0.00029   -0.07039
 23 Cu    0.01108   -0.00373   -0.00037
 24 Cu   -0.00799    0.01350    0.00609
 25 Cu    0.01133    0.00836    0.00984
 26 Cu    0.01293    0.00238    0.01466
 27 Cu   -0.00529   -0.00404    0.01046
 28 Cu   -0.01747   -0.00065    0.01461
 29 Cu    0.01547   -0.00468   -0.00982
 30 Cu    0.00203    0.00165    0.04862
 31 Cu    0.00352   -0.00025    0.04943
 32 Cu    0.01214    0.02690   -0.07575
 33 Cu   -0.00408   -0.01570   -0.07449
 34 Cu   -0.00847   -0.01699   -0.05209
 35 Cu    0.00940    0.00670   -0.04389
 36 Cu   -0.00682    0.01222   -0.00327
 37 Cu    0.00883   -0.01289   -0.01849
 38 Cu   -0.00406    0.00500    0.04150
 39 Cu   -0.00474    0.00411    0.05388
 40 Cu   -0.00220    0.00133   -0.10947
 41 Cu    0.01454   -0.00428   -0.08486
 42 Cu    0.01693    0.00899   -0.06417
 43 Cu   -0.00862   -0.00563    0.01515
 44 Cu   -0.00027   -0.02269    0.00420
 45 Cu   -0.01241    0.02044    0.00434
 46 Cu   -0.01217   -0.02456   -0.00441
 47 Cu   -0.00918    0.02200   -0.00088
 48 H     0.07045   -0.15517   -0.00402
 49 H    -0.01376   -0.00630    0.01513
 50 H    -0.03604    0.10202    0.00516
 51 H     0.08077    0.05597   -0.02523
 52 H     0.07663    0.02272    0.07259
 53 H     0.01464    0.04389   -0.04713
 54 H     0.01299   -0.01128   -0.20376
 55 H     0.12035    0.23123    0.18326
 56 H    -0.04710    0.18359   -0.01222
 57 H    -0.00424   -0.04586    0.01338
 58 H    -0.01963    0.01223    0.10903
 59 H    -0.17415   -0.10975    0.08332
 60 H     0.04943    0.07032   -0.03788
 61 H     0.04797   -0.00713    0.08411
 62 H    -0.03995    0.08463    0.02552
 63 H    -0.02238    0.09284   -0.06347
 64 H    -0.01581    0.12946    0.00498
 65 H    -0.03494   -0.13364    0.04485
 66 O    -0.00244   -0.04363    0.09748
 67 O     0.00322    0.03828    0.07585
 68 O     0.10326   -0.25528   -0.04651
 69 O    -0.06322   -0.45828    0.05172
 70 O     0.05207   -0.01686   -0.09133
 71 O     0.12596   -0.07507    0.06678
 72 O    -0.00341    0.04513    0.15498
 73 O    -0.06511    0.07947   -0.19988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.151527    1.487450   14.208918    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453837    3.696598   14.174182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748801    1.483265   14.190720    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020224    3.701059   14.170962    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.298454    4.452003   16.310924    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011429    2.210496   16.314352    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.716814    4.450962   16.244754    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440500    2.207511   16.275956    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737529    5.936886   14.185289    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026157    8.156723   14.180450    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304078    5.917826   14.196061    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592603    8.157986   14.174829    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.601624    6.665389   16.261854    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311924    8.859816   16.281845    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020068    6.671139   16.293031    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313874    1.469268   14.193457    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594297    3.699853   14.182709    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188811    4.453426   16.239308    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586316    2.218840   16.357606    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166836    5.933219   14.176975    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450265    8.154219   14.170880    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734734    8.885225   16.250965    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451530    6.673408   16.285048    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164378    8.889879   16.257805    ( 0.0000,  0.0000,  0.0000)
  48 H      0.390702    1.761799   19.826574    ( 0.0000,  0.0000,  0.0000)
  49 H      6.269143    2.975435   17.202320    ( 0.0000,  0.0000,  0.0000)
  50 H      6.654047    2.496592   20.046097    ( 0.0000,  0.0000,  0.0000)
  51 H      2.944442    4.630212   19.714108    ( 0.0000,  0.0000,  0.0000)
  52 H      4.069112    4.622700   18.574462    ( 0.0000,  0.0000,  0.0000)
  53 H      0.718952    3.816637   19.711666    ( 0.0000,  0.0000,  0.0000)
  54 H      1.368265    4.703202   18.546997    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731415    1.533726   20.245179    ( 0.0000,  0.0000,  0.0000)
  56 H      4.637617    3.108932   20.247039    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368680    6.017559   19.682977    ( 0.0000,  0.0000,  0.0000)
  58 H      7.415339    6.938698   18.581071    ( 0.0000,  0.0000,  0.0000)
  59 H      6.147743    6.794334   20.112607    ( 0.0000,  0.0000,  0.0000)
  60 H      2.977453    8.927205   19.685459    ( 0.0000,  0.0000,  0.0000)
  61 H      4.112863    8.899547   18.569132    ( 0.0000,  0.0000,  0.0000)
  62 H      0.803337    8.296887   19.748905    ( 0.0000,  0.0000,  0.0000)
  63 H      1.304666    9.238071   18.572367    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663321    5.908420   20.090929    ( 0.0000,  0.0000,  0.0000)
  65 H      4.661681    7.634835   20.085200    ( 0.0000,  0.0000,  0.0000)
  66 O      7.579074    2.602033   19.617172    ( 0.0000,  0.0000,  0.0000)
  67 O      3.979157    4.638245   19.581980    ( 0.0000,  0.0000,  0.0000)
  68 O      1.357339    0.233253   19.579673    ( 0.0000,  0.0000,  0.0000)
  69 O      5.148302    2.327324   20.659405    ( 0.0000,  0.0000,  0.0000)
  70 O      7.532188    6.875363   19.568768    ( 0.0000,  0.0000,  0.0000)
  71 O      4.016886    8.877240   19.566181    ( 0.0000,  0.0000,  0.0000)
  72 O      1.287609    4.685205   19.555772    ( 0.0000,  0.0000,  0.0000)
  73 O      5.154933    6.776855   20.458315    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:39:08  -2.39   +inf  -270.599763    4             
iter:   2  11:39:26  -3.16  -2.46  -270.503203    3             
iter:   3  11:39:45  -3.89  -2.56  -270.404718    3             
iter:   4  11:40:03  -3.66  -2.80  -270.377938    4             
iter:   5  11:40:21  -3.96  -2.95  -270.361288    3             
iter:   6  11:40:39  -4.44  -3.15  -270.358236    3             
iter:   7  11:40:57  -4.20  -3.31  -270.358993    2             
iter:   8  11:41:15  -4.99  -3.44  -270.355269    2             
iter:   9  11:41:33  -4.78  -3.56  -270.355322    3             
iter:  10  11:41:52  -5.92  -3.73  -270.354571    2             
iter:  11  11:42:10  -5.71  -3.83  -270.354831    3             
iter:  12  11:42:28  -5.85  -3.88  -270.354646    2             
iter:  13  11:42:46  -6.45  -4.21  -270.354586    2             
iter:  14  11:43:04  -6.33  -4.40  -270.354500    2             
iter:  15  11:43:22  -7.41  -4.52  -270.354511    2             

Converged after 15 iterations.

Dipole moment: (42.400680, -6.428204, 0.099103) |e|*Ang

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

Kinetic:       -609.028944
Potential:     +455.870239
External:        +0.000000
XC:            -127.897445
Entropy (-ST):   -0.516102
Local:          +10.959690
--------------------------
Free energy:   -270.612562
Extrapolated:  -270.354511

Fermi level: -2.24522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50523    0.23272
  0   296     -2.46761    0.22559
  0   297     -2.33589    0.17808
  0   298     -2.01326    0.02238

  1   295     -2.57173    0.24080
  1   296     -2.52244    0.23529
  1   297     -2.41194    0.21030
  1   298     -2.35221    0.18614


No gap

Forces in eV/Ang:
  0 Cu    0.00088    0.00125    0.03710
  1 Cu   -0.00644   -0.00159    0.04307
  2 Cu   -0.00232   -0.00419    0.03827
  3 Cu    0.00344   -0.00117    0.02681
  4 Cu   -0.01018   -0.01676   -0.12532
  5 Cu   -0.01037    0.03075    0.02777
  6 Cu    0.01450   -0.02552   -0.05758
  7 Cu    0.00180    0.00489   -0.08576
  8 Cu   -0.01558    0.00077   -0.01786
  9 Cu    0.00062   -0.00787   -0.00145
 10 Cu    0.00807    0.01635    0.05164
 11 Cu    0.00152    0.00466    0.00968
 12 Cu   -0.00175    0.03608    0.01163
 13 Cu   -0.06902   -0.02442    0.00203
 14 Cu   -0.00331   -0.00058    0.02003
 15 Cu    0.04496    0.01032    0.00685
 16 Cu    0.00120    0.00230    0.04654
 17 Cu    0.01130   -0.00018    0.03824
 18 Cu    0.00477   -0.00043    0.03521
 19 Cu   -0.00582   -0.00127    0.03789
 20 Cu    0.00050   -0.03233   -0.04971
 21 Cu    0.00407    0.02246   -0.10127
 22 Cu   -0.00994    0.00710   -0.08761
 23 Cu    0.01411   -0.00304    0.01023
 24 Cu   -0.00796   -0.00211    0.01334
 25 Cu   -0.00247   -0.02294    0.04377
 26 Cu   -0.00533   -0.00208    0.00067
 27 Cu   -0.02501   -0.03012   -0.01537
 28 Cu   -0.02793    0.01492    0.00254
 29 Cu    0.00540   -0.04206   -0.00205
 30 Cu    0.00342    0.00186    0.04716
 31 Cu    0.00428   -0.00155    0.04739
 32 Cu    0.02061    0.01760   -0.08614
 33 Cu    0.00525   -0.02307   -0.08653
 34 Cu   -0.02679    0.01594   -0.01391
 35 Cu   -0.01907    0.00766    0.00140
 36 Cu   -0.03504    0.00058    0.00339
 37 Cu    0.07484   -0.04322   -0.02057
 38 Cu   -0.00441    0.00464    0.03901
 39 Cu   -0.00475    0.00514    0.05229
 40 Cu   -0.00520   -0.00303   -0.10716
 41 Cu    0.01573   -0.00297   -0.08958
 42 Cu    0.01188    0.00787   -0.06001
 43 Cu    0.00166   -0.00083   -0.00981
 44 Cu   -0.00328   -0.01464    0.01360
 45 Cu   -0.00039    0.04623    0.00188
 46 Cu   -0.00064    0.01298    0.02007
 47 Cu   -0.00940   -0.00959    0.00565
 48 H    -0.36625    0.38837   -0.09753
 49 H    -0.01678    0.00182    0.02597
 50 H     0.01237   -0.05538    0.06752
 51 H     0.46883    0.02945   -0.03961
 52 H     0.05238   -0.00489    0.26587
 53 H    -0.23780   -0.23507   -0.03690
 54 H    -0.10840   -0.02822    0.24971
 55 H    -0.16922   -0.39231   -0.12602
 56 H     0.42473   -0.53682    0.37139
 57 H     0.21392   -0.32184    0.01112
 58 H    -0.06669    0.01070   -0.45670
 59 H     0.00718   -0.07248   -0.03186
 60 H     0.57606   -0.04060   -0.04393
 61 H     0.12154   -0.00538   -0.10317
 62 H     0.20396    0.24999   -0.14466
 63 H    -0.02708   -0.05958    0.28243
 64 H     0.11260    0.22198    0.05081
 65 H    -0.08445    0.02370   -0.05068
 66 O     0.47285   -0.52799    0.01582
 67 O    -0.43355   -0.00383   -0.15616
 68 O    -0.22185   -0.17237   -0.16125
 69 O    -0.28541    0.96628   -0.28740
 70 O    -0.15546    0.38562    0.43397
 71 O    -0.56582    0.11573    0.19933
 72 O     0.47128    0.26743   -0.25559
 73 O    -0.29682   -0.26159    0.05252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.154125    1.487999   14.207477    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452799    3.697775   14.173799    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.751173    1.486456   14.193715    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.021069    3.701875   14.177488    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.301854    4.456577   16.318174    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009271    2.206615   16.321311    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.718712    4.452358   16.244455    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449307    2.210365   16.279699    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736572    5.937894   14.186815    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.026011    8.155501   14.180971    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302066    5.914862   14.199124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590387    8.158530   14.173151    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600333    6.663831   16.259170    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.312204    8.859917   16.280519    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019099    6.668709   16.295337    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.313067    1.472925   14.198328    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592200    3.700339   14.188318    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188865    4.454479   16.240682    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594897    2.216237   16.358689    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167846    5.934581   14.175480    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450375    8.156187   14.171482    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.736880    8.886746   16.250996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.452483    6.677749   16.288973    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165607    8.886496   16.258111    ( 0.0000,  0.0000,  0.0000)
  48 H      0.381240    1.774980   19.816003    ( 0.0000,  0.0000,  0.0000)
  49 H      6.272233    2.975105   17.199919    ( 0.0000,  0.0000,  0.0000)
  50 H      6.651662    2.490315   20.032201    ( 0.0000,  0.0000,  0.0000)
  51 H      2.954013    4.620098   19.719280    ( 0.0000,  0.0000,  0.0000)
  52 H      4.053711    4.613002   18.565889    ( 0.0000,  0.0000,  0.0000)
  53 H      0.699690    3.810393   19.715433    ( 0.0000,  0.0000,  0.0000)
  54 H      1.353572    4.708360   18.567648    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724286    1.526108   20.220549    ( 0.0000,  0.0000,  0.0000)
  56 H      4.640445    3.101826   20.225469    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368895    6.021274   19.684127    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414994    6.936167   18.563521    ( 0.0000,  0.0000,  0.0000)
  59 H      6.167052    6.800678   20.099790    ( 0.0000,  0.0000,  0.0000)
  60 H      2.981865    8.926586   19.694184    ( 0.0000,  0.0000,  0.0000)
  61 H      4.097079    8.908930   18.558669    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808513    8.301099   19.751736    ( 0.0000,  0.0000,  0.0000)
  63 H      1.304437    9.230257   18.588218    ( 0.0000,  0.0000,  0.0000)
  64 H      4.682589    5.911513   20.093181    ( 0.0000,  0.0000,  0.0000)
  65 H      4.671409    7.628308   20.088066    ( 0.0000,  0.0000,  0.0000)
  66 O      7.576136    2.606577   19.601353    ( 0.0000,  0.0000,  0.0000)
  67 O      3.977281    4.634439   19.570818    ( 0.0000,  0.0000,  0.0000)
  68 O      1.338105    0.248343   19.592544    ( 0.0000,  0.0000,  0.0000)
  69 O      5.145157    2.332300   20.632606    ( 0.0000,  0.0000,  0.0000)
  70 O      7.525132    6.883548   19.562577    ( 0.0000,  0.0000,  0.0000)
  71 O      4.006880    8.889453   19.559595    ( 0.0000,  0.0000,  0.0000)
  72 O      1.288984    4.681016   19.569677    ( 0.0000,  0.0000,  0.0000)
  73 O      5.167275    6.774252   20.465381    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:43:54  -2.88   +inf  -270.471251    4             
iter:   2  11:44:12  -3.61  -2.69  -270.434840    3             
iter:   3  11:44:30  -4.33  -2.79  -270.401616    3             
iter:   4  11:44:48  -4.22  -3.03  -270.391969    3             
iter:   5  11:45:06  -4.38  -3.20  -270.386369    3             
iter:   6  11:45:25  -4.91  -3.32  -270.384970    2             
iter:   7  11:45:43  -4.70  -3.56  -270.385641    3             
iter:   8  11:46:01  -5.79  -3.63  -270.384777    2             
iter:   9  11:46:19  -5.22  -3.71  -270.383999    3             
iter:  10  11:46:37  -6.43  -4.04  -270.383963    2             
iter:  11  11:46:55  -6.12  -4.09  -270.383860    3             
iter:  12  11:47:13  -6.74  -4.14  -270.383903    2             
iter:  13  11:47:32  -7.00  -4.35  -270.383871    2             
iter:  14  11:47:50  -7.22  -4.41  -270.383896    2             
iter:  15  11:48:08  -7.12  -4.62  -270.383883    2             
iter:  16  11:48:26  -8.01  -4.79  -270.383878    2             

Converged after 16 iterations.

Dipole moment: (42.498310, -7.478069, 0.106516) |e|*Ang

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

Kinetic:       -608.707641
Potential:     +455.614099
External:        +0.000000
XC:            -127.994517
Entropy (-ST):   -0.516262
Local:          +10.962313
--------------------------
Free energy:   -270.642009
Extrapolated:  -270.383878

Fermi level: -2.24040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49960    0.23259
  0   296     -2.46308    0.22566
  0   297     -2.33172    0.17841
  0   298     -2.00885    0.02246

  1   295     -2.56650    0.24077
  1   296     -2.51760    0.23529
  1   297     -2.40704    0.21027
  1   298     -2.34680    0.18586


No gap

Forces in eV/Ang:
  0 Cu    0.00158    0.00057    0.03702
  1 Cu   -0.00691   -0.00153    0.04391
  2 Cu   -0.00123   -0.00516    0.03780
  3 Cu    0.00489   -0.00114    0.02697
  4 Cu   -0.00480   -0.01361   -0.11227
  5 Cu   -0.00376    0.03273    0.03085
  6 Cu    0.01176   -0.02269   -0.03954
  7 Cu    0.00330    0.00689   -0.07368
  8 Cu   -0.02207    0.00089   -0.00020
  9 Cu    0.00209   -0.00727    0.00255
 10 Cu    0.00120    0.00233    0.02753
 11 Cu   -0.00418    0.00328   -0.02122
 12 Cu   -0.01003   -0.00359    0.00372
 13 Cu   -0.01758    0.00834    0.00603
 14 Cu   -0.01080    0.00270    0.01637
 15 Cu    0.00487   -0.00372   -0.00698
 16 Cu   -0.00019    0.00304    0.04682
 17 Cu    0.01056   -0.00066    0.03684
 18 Cu    0.00538    0.00058    0.03520
 19 Cu   -0.00606   -0.00150    0.03764
 20 Cu   -0.00364   -0.03748   -0.04846
 21 Cu    0.00160    0.01887   -0.09002
 22 Cu   -0.01291    0.00333   -0.07756
 23 Cu    0.01172   -0.00274    0.00363
 24 Cu   -0.00790    0.00608    0.00928
 25 Cu    0.00580   -0.00556    0.02632
 26 Cu    0.00504    0.00003    0.00999
 27 Cu   -0.01415   -0.01527   -0.00956
 28 Cu   -0.02050    0.00534    0.00690
 29 Cu    0.01205   -0.02089   -0.01365
 30 Cu    0.00153    0.00084    0.04672
 31 Cu    0.00328   -0.00093    0.04739
 32 Cu    0.01538    0.02273   -0.07931
 33 Cu    0.00030   -0.01860   -0.07853
 34 Cu   -0.01600   -0.00257   -0.03652
 35 Cu   -0.00282    0.00783   -0.02404
 36 Cu   -0.02028    0.00993   -0.00075
 37 Cu    0.03670   -0.02793   -0.01935
 38 Cu   -0.00367    0.00588    0.03926
 39 Cu   -0.00371    0.00465    0.05188
 40 Cu   -0.00253   -0.00084   -0.10854
 41 Cu    0.01514   -0.00422   -0.08756
 42 Cu    0.01583    0.00899   -0.06230
 43 Cu   -0.00396   -0.00317    0.00566
 44 Cu   -0.00217   -0.02008    0.00813
 45 Cu   -0.00631    0.03025    0.00106
 46 Cu   -0.00819   -0.00771    0.00280
 47 Cu   -0.01081    0.00676    0.00178
 48 H    -0.12339    0.08708   -0.04950
 49 H    -0.01492   -0.00327    0.01881
 50 H    -0.01216    0.03431    0.03115
 51 H     0.25091    0.04520   -0.03315
 52 H     0.06735    0.01113    0.15323
 53 H    -0.09355   -0.06865   -0.04395
 54 H    -0.03814   -0.02084   -0.00473
 55 H     0.00171   -0.02967    0.05866
 56 H     0.16621   -0.14196    0.16094
 57 H     0.08833   -0.15964    0.01225
 58 H    -0.03529    0.00841   -0.12815
 59 H    -0.11292   -0.09337    0.03731
 60 H     0.28468    0.02584   -0.04419
 61 H     0.07889   -0.00623    0.00310
 62 H     0.06065    0.15290   -0.04921
 63 H    -0.02773    0.02726    0.08063
 64 H     0.04137    0.17136    0.02423
 65 H    -0.05662   -0.06635    0.00271
 66 O     0.19326   -0.25107    0.06685
 67 O    -0.16755    0.01899   -0.02021
 68 O    -0.02211   -0.20766   -0.07724
 69 O    -0.18556    0.13406   -0.10458
 70 O    -0.02792    0.15660    0.10414
 71 O    -0.16009   -0.00010    0.11427
 72 O     0.20714    0.10890    0.00207
 73 O    -0.12906   -0.06888   -0.08603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147951    1.487295   14.209682    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.454462    3.695389   14.174940    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747728    1.482017   14.192267    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019301    3.701137   14.165670    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295853    4.448892   16.308298    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.011287    2.213726   16.312056    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714717    4.450679   16.247016    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436826    2.205907   16.273557    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739178    5.936137   14.185056    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025312    8.158096   14.181330    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.305684    5.918814   14.197375    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.594195    8.157870   14.176945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600633    6.664722   16.262585    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.309546    8.860547   16.283353    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021866    6.670242   16.290625    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312518    1.467273   14.187087    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.595072    3.700587   14.177397    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.186649    4.454138   16.239172    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586233    2.217191   16.354689    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165861    5.932272   14.178520    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449960    8.151144   14.171669    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732977    8.887864   16.251517    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450124    6.670477   16.283708    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162685    8.892380   16.258078    ( 0.0000,  0.0000,  0.0000)
  48 H      0.386264    1.751202   19.827623    ( 0.0000,  0.0000,  0.0000)
  49 H      6.267740    2.974256   17.206457    ( 0.0000,  0.0000,  0.0000)
  50 H      6.654680    2.501154   20.052789    ( 0.0000,  0.0000,  0.0000)
  51 H      2.958668    4.639626   19.712245    ( 0.0000,  0.0000,  0.0000)
  52 H      4.083870    4.627316   18.592446    ( 0.0000,  0.0000,  0.0000)
  53 H      0.712323    3.803954   19.708874    ( 0.0000,  0.0000,  0.0000)
  54 H      1.369495    4.699628   18.541322    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729721    1.525969   20.255984    ( 0.0000,  0.0000,  0.0000)
  56 H      4.651938    3.101266   20.269292    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377848    5.996943   19.684567    ( 0.0000,  0.0000,  0.0000)
  58 H      7.412114    6.940073   18.578756    ( 0.0000,  0.0000,  0.0000)
  59 H      6.127209    6.781760   20.122300    ( 0.0000,  0.0000,  0.0000)
  60 H      2.995600    8.932365   19.681404    ( 0.0000,  0.0000,  0.0000)
  61 H      4.128120    8.895712   18.576480    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802036    8.305441   19.744895    ( 0.0000,  0.0000,  0.0000)
  63 H      1.300710    9.244980   18.575029    ( 0.0000,  0.0000,  0.0000)
  64 H      4.656067    5.921630   20.090347    ( 0.0000,  0.0000,  0.0000)
  65 H      4.649194    7.633643   20.082493    ( 0.0000,  0.0000,  0.0000)
  66 O      7.588693    2.584685   19.629373    ( 0.0000,  0.0000,  0.0000)
  67 O      3.974164    4.640802   19.585632    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368254    0.212211   19.564073    ( 0.0000,  0.0000,  0.0000)
  69 O      5.139719    2.343348   20.664019    ( 0.0000,  0.0000,  0.0000)
  70 O      7.526832    6.888587   19.578106    ( 0.0000,  0.0000,  0.0000)
  71 O      4.017319    8.870898   19.577140    ( 0.0000,  0.0000,  0.0000)
  72 O      1.311400    4.711230   19.544760    ( 0.0000,  0.0000,  0.0000)
  73 O      5.146945    6.770976   20.443842    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:48:57  -2.42   +inf  -270.451440    4             
iter:   2  11:49:16  -3.68  -2.72  -270.425844    3             
iter:   3  11:49:34  -4.12  -2.79  -270.413370    3             
iter:   4  11:49:52  -3.27  -2.80  -270.371417    4             
iter:   5  11:50:10  -4.34  -2.97  -270.357706    3             
iter:   6  11:50:28  -4.14  -3.17  -270.359034    3             
iter:   7  11:50:46  -4.49  -3.31  -270.354093    3             
iter:   8  11:51:04  -4.57  -3.45  -270.353906    3             
iter:   9  11:51:23  -5.13  -3.58  -270.352717    3             
iter:  10  11:51:41  -5.43  -3.66  -270.352571    3             
iter:  11  11:51:59  -5.95  -3.72  -270.352272    2             
iter:  12  11:52:17  -5.85  -3.95  -270.352264    3             
iter:  13  11:52:35  -5.87  -3.96  -270.352407    3             
iter:  14  11:52:53  -6.60  -4.22  -270.352260    2             
iter:  15  11:53:12  -6.31  -4.40  -270.352186    2             
iter:  16  11:53:30  -7.02  -4.51  -270.352191    2             
iter:  17  11:53:48  -7.71  -4.61  -270.352197    2             

Converged after 17 iterations.

Dipole moment: (42.070471, -6.231082, 0.131424) |e|*Ang

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

Kinetic:       -606.703891
Potential:     +454.241609
External:        +0.000000
XC:            -128.597663
Entropy (-ST):   -0.516142
Local:          +10.965818
--------------------------
Free energy:   -270.610269
Extrapolated:  -270.352197

Fermi level: -2.21961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.47988    0.23276
  0   296     -2.44172    0.22553
  0   297     -2.30963    0.17774
  0   298     -1.98764    0.02238

  1   295     -2.54634    0.24082
  1   296     -2.49681    0.23529
  1   297     -2.38640    0.21032
  1   298     -2.32606    0.18589


No gap

Forces in eV/Ang:
  0 Cu    0.00137    0.00083    0.03816
  1 Cu   -0.00676   -0.00148    0.04303
  2 Cu   -0.00191   -0.00426    0.03880
  3 Cu    0.00384   -0.00079    0.02751
  4 Cu   -0.01463   -0.02091   -0.13000
  5 Cu   -0.01125    0.02936    0.03590
  6 Cu    0.01435   -0.02578   -0.07553
  7 Cu   -0.00589    0.00278   -0.09259
  8 Cu    0.00197   -0.00231   -0.03455
  9 Cu   -0.00455   -0.00271   -0.00542
 10 Cu    0.00573    0.02126    0.03580
 11 Cu    0.00705    0.00185    0.03921
 12 Cu    0.01251    0.04197    0.01112
 13 Cu   -0.06721   -0.04056    0.00123
 14 Cu    0.00142   -0.00175   -0.00361
 15 Cu    0.05672    0.02484    0.01601
 16 Cu    0.00132    0.00271    0.04615
 17 Cu    0.01079   -0.00079    0.03818
 18 Cu    0.00482   -0.00019    0.03537
 19 Cu   -0.00603   -0.00125    0.03910
 20 Cu    0.00074   -0.03059   -0.04286
 21 Cu    0.00577    0.02743   -0.10686
 22 Cu   -0.00991    0.01244   -0.09296
 23 Cu    0.00670   -0.00409    0.01129
 24 Cu   -0.00369   -0.01210    0.00868
 25 Cu   -0.01060   -0.02840    0.03449
 26 Cu   -0.01923   -0.00325   -0.00436
 27 Cu   -0.02519   -0.02604   -0.01589
 28 Cu   -0.02400    0.01561   -0.00703
 29 Cu   -0.00871   -0.03469    0.00732
 30 Cu    0.00250    0.00149    0.04736
 31 Cu    0.00424   -0.00097    0.04737
 32 Cu    0.02461    0.01257   -0.09176
 33 Cu    0.01104   -0.02625   -0.09018
 34 Cu   -0.02737    0.02993    0.02023
 35 Cu   -0.02933    0.00029    0.03166
 36 Cu   -0.04372   -0.01308   -0.01798
 37 Cu    0.05123   -0.02730   -0.02544
 38 Cu   -0.00451    0.00464    0.03888
 39 Cu   -0.00407    0.00506    0.05283
 40 Cu   -0.00549   -0.00423   -0.10311
 41 Cu    0.01600   -0.00294   -0.08695
 42 Cu    0.01196    0.00737   -0.05408
 43 Cu    0.01086   -0.00019   -0.01772
 44 Cu   -0.00295    0.00213    0.01333
 45 Cu    0.00762    0.02490    0.01008
 46 Cu    0.00579    0.03416    0.01880
 47 Cu   -0.00950   -0.03450   -0.00772
 48 H    -0.05033   -0.08463    0.06133
 49 H    -0.00899    0.00130    0.01062
 50 H     0.12398   -0.08588    0.05281
 51 H    -0.08404    0.02221   -0.02319
 52 H     0.03750   -0.02911   -0.14637
 53 H     0.31138    0.53391   -0.12746
 54 H    -0.02164    0.07151   -0.02212
 55 H     0.01954    0.14307    0.07060
 56 H    -0.33981    0.46768   -0.23453
 57 H    -0.17908    0.46358   -0.09658
 58 H    -0.03851    0.01760   -0.02457
 59 H     0.54332   -0.00108   -0.26665
 60 H     0.03558   -0.07443    0.03840
 61 H     0.10357   -0.00404    0.04742
 62 H    -0.08112   -0.25538   -0.12257
 63 H    -0.06556   -0.08143   -0.18487
 64 H    -0.07052   -0.21680   -0.10137
 65 H    -0.03594    0.05784   -0.05975
 66 O     0.13465    0.16842   -0.10947
 67 O     0.20043    0.01536    0.17713
 68 O     0.07265    0.48430    0.34613
 69 O     0.35278   -0.66919    0.07276
 70 O     0.26385   -0.45896    0.08762
 71 O     0.04269    0.16197   -0.07199
 72 O    -0.53056   -0.87210    0.21151
 73 O    -0.63232    0.15676    0.52837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.152022    1.487759   14.208228    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453365    3.696963   14.174188    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749999    1.484944   14.193221    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020467    3.701623   14.173462    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.299809    4.453959   16.314809    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.009958    2.209038   16.318158    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.717351    4.451786   16.245328    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445055    2.208847   16.277607    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737460    5.937295   14.186216    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.025773    8.156385   14.181093    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303298    5.916208   14.198528    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591685    8.158305   14.174444    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.600435    6.664134   16.260333    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.311298    8.860132   16.281485    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020042    6.669232   16.293732    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.312880    1.470999   14.194499    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.593178    3.700424   14.184598    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.188110    4.454363   16.240167    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591945    2.216562   16.357326    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167170    5.933794   14.176516    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450234    8.154469   14.171546    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735550    8.887127   16.251173    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.451679    6.675272   16.287180    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164611    8.888500   16.258100    ( 0.0000,  0.0000,  0.0000)
  48 H      0.382952    1.766879   19.819961    ( 0.0000,  0.0000,  0.0000)
  49 H      6.270703    2.974816   17.202146    ( 0.0000,  0.0000,  0.0000)
  50 H      6.652690    2.494007   20.039215    ( 0.0000,  0.0000,  0.0000)
  51 H      2.955599    4.626751   19.716884    ( 0.0000,  0.0000,  0.0000)
  52 H      4.063985    4.617878   18.574936    ( 0.0000,  0.0000,  0.0000)
  53 H      0.703994    3.808199   19.713199    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358997    4.705385   18.558679    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726138    1.526060   20.232621    ( 0.0000,  0.0000,  0.0000)
  56 H      4.644360    3.101636   20.240398    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371945    6.012986   19.684277    ( 0.0000,  0.0000,  0.0000)
  58 H      7.414013    6.937498   18.568712    ( 0.0000,  0.0000,  0.0000)
  59 H      6.153479    6.794233   20.107458    ( 0.0000,  0.0000,  0.0000)
  60 H      2.986544    8.928555   19.689830    ( 0.0000,  0.0000,  0.0000)
  61 H      4.107654    8.904427   18.564737    ( 0.0000,  0.0000,  0.0000)
  62 H      0.806307    8.302578   19.749405    ( 0.0000,  0.0000,  0.0000)
  63 H      1.303167    9.235272   18.583725    ( 0.0000,  0.0000,  0.0000)
  64 H      4.673554    5.914960   20.092215    ( 0.0000,  0.0000,  0.0000)
  65 H      4.663841    7.630126   20.086168    ( 0.0000,  0.0000,  0.0000)
  66 O      7.580414    2.599119   19.610898    ( 0.0000,  0.0000,  0.0000)
  67 O      3.976219    4.636607   19.575865    ( 0.0000,  0.0000,  0.0000)
  68 O      1.348376    0.236034   19.582845    ( 0.0000,  0.0000,  0.0000)
  69 O      5.143305    2.336064   20.643308    ( 0.0000,  0.0000,  0.0000)
  70 O      7.525711    6.885264   19.567867    ( 0.0000,  0.0000,  0.0000)
  71 O      4.010437    8.883132   19.565572    ( 0.0000,  0.0000,  0.0000)
  72 O      1.296620    4.691309   19.561188    ( 0.0000,  0.0000,  0.0000)
  73 O      5.160349    6.773136   20.458043    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:54:19  -2.78   +inf  -270.430241    3             
iter:   2  11:54:38  -4.16  -2.95  -270.422128    3             
iter:   3  11:54:56  -3.91  -3.03  -270.420029    3             
iter:   4  11:55:14  -3.92  -2.97  -270.405583    3             
iter:   5  11:55:32  -4.73  -3.17  -270.398458    2             
iter:   6  11:55:50  -4.61  -3.38  -270.397568    3             
iter:   7  11:56:08  -5.32  -3.57  -270.397157    3             
iter:   8  11:56:27  -5.56  -3.69  -270.396533    3             
iter:   9  11:56:45  -5.33  -3.78  -270.396360    3             
iter:  10  11:57:03  -6.43  -4.01  -270.396348    2             
iter:  11  11:57:21  -5.89  -4.10  -270.396397    3             
iter:  12  11:57:39  -6.77  -4.21  -270.396324    2             
iter:  13  11:57:57  -7.07  -4.38  -270.396309    2             
iter:  14  11:58:15  -7.32  -4.45  -270.396269    2             
iter:  15  11:58:33  -6.93  -4.56  -270.396243    2             
iter:  16  11:58:51  -7.36  -4.67  -270.396228    2             
iter:  17  11:59:10  -8.48  -4.81  -270.396232    2             

Converged after 17 iterations.

Dipole moment: (42.362254, -7.098442, 0.115311) |e|*Ang

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

Kinetic:       -608.003515
Potential:     +455.118525
External:        +0.000000
XC:            -128.210414
Entropy (-ST):   -0.516233
Local:          +10.957288
--------------------------
Free energy:   -270.654349
Extrapolated:  -270.396232

Fermi level: -2.23308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49265    0.23265
  0   296     -2.45557    0.22562
  0   297     -2.32394    0.17818
  0   298     -2.00137    0.02243

  1   295     -2.55937    0.24078
  1   296     -2.51027    0.23528
  1   297     -2.39973    0.21028
  1   298     -2.33948    0.18587


No gap

Forces in eV/Ang:
  0 Cu    0.00181    0.00052    0.03712
  1 Cu   -0.00648   -0.00149    0.04426
  2 Cu   -0.00158   -0.00487    0.03783
  3 Cu    0.00469   -0.00110    0.02728
  4 Cu   -0.00732   -0.01599   -0.11797
  5 Cu   -0.00627    0.03191    0.03296
  6 Cu    0.01269   -0.02365   -0.05095
  7 Cu    0.00109    0.00587   -0.08010
  8 Cu   -0.01562    0.00022   -0.01164
  9 Cu   -0.00123   -0.00556   -0.00114
 10 Cu    0.00263    0.00940    0.02832
 11 Cu    0.00017    0.00267   -0.00326
 12 Cu   -0.00257    0.01159    0.00569
 13 Cu   -0.03333   -0.00813    0.00074
 14 Cu   -0.00775    0.00283    0.00449
 15 Cu    0.01977    0.00506   -0.00327
 16 Cu    0.00009    0.00284    0.04724
 17 Cu    0.01040   -0.00077    0.03727
 18 Cu    0.00561    0.00039    0.03551
 19 Cu   -0.00604   -0.00152    0.03832
 20 Cu   -0.00211   -0.03523   -0.04634
 21 Cu    0.00367    0.02123   -0.09559
 22 Cu   -0.01237    0.00591   -0.08217
 23 Cu    0.00945   -0.00387    0.00548
 24 Cu   -0.00555    0.00018    0.00656
 25 Cu    0.00091   -0.01382    0.02622
 26 Cu   -0.00268   -0.00027    0.00415
 27 Cu   -0.01677   -0.01657   -0.00522
 28 Cu   -0.01940    0.00757    0.00188
 29 Cu    0.00395   -0.02479   -0.00645
 30 Cu    0.00169    0.00122    0.04721
 31 Cu    0.00305   -0.00088    0.04801
 32 Cu    0.01762    0.01980   -0.08270
 33 Cu    0.00301   -0.02086   -0.08144
 34 Cu   -0.01812    0.00861   -0.01961
 35 Cu   -0.01132    0.00443   -0.00812
 36 Cu   -0.02705    0.00242   -0.00572
 37 Cu    0.04153   -0.02816   -0.02346
 38 Cu   -0.00416    0.00562    0.03930
 39 Cu   -0.00362    0.00477    0.05177
 40 Cu   -0.00404   -0.00216   -0.10645
 41 Cu    0.01593   -0.00394   -0.08768
 42 Cu    0.01435    0.00815   -0.05907
 43 Cu    0.00101   -0.00270   -0.00381
 44 Cu   -0.00370   -0.01287    0.00945
 45 Cu   -0.00333    0.02618    0.00326
 46 Cu   -0.00347    0.00745    0.00813
 47 Cu   -0.01095   -0.00819   -0.00406
 48 H    -0.09916    0.02951   -0.01237
 49 H    -0.01201   -0.00166    0.01650
 50 H     0.03013   -0.00691    0.03893
 51 H     0.13868    0.03548   -0.02813
 52 H     0.05322   -0.00431    0.04847
 53 H     0.05523    0.15358   -0.07452
 54 H    -0.03403    0.01200   -0.01448
 55 H     0.00683    0.02755    0.05869
 56 H     0.00122    0.05172    0.02905
 57 H    -0.01175    0.06370   -0.02885
 58 H    -0.03626    0.01119   -0.09523
 59 H     0.08934   -0.05847   -0.06604
 60 H     0.19632   -0.00907   -0.01397
 61 H     0.08558   -0.00370    0.01563
 62 H     0.01342    0.00513   -0.07769
 63 H    -0.03947   -0.01630   -0.02023
 64 H     0.00708    0.04167   -0.01935
 65 H    -0.04823   -0.02592   -0.01906
 66 O     0.18766   -0.10808   -0.01016
 67 O    -0.05547    0.01238    0.04137
 68 O    -0.00722    0.03464    0.07587
 69 O    -0.00473   -0.11307   -0.06663
 70 O     0.08168   -0.06989    0.10677
 71 O    -0.09761    0.06717    0.05113
 72 O    -0.06966   -0.23122    0.07002
 73 O    -0.29041    0.00150    0.11913

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.148766    1.487574   14.207663    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453615    3.695855   14.174621    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.749245    1.484687   14.195705    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019956    3.701806   14.169958    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.297980    4.452722   16.312836    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.007543    2.210472   16.315818    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.715449    4.451659   16.246830    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443653    2.208273   16.275743    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739109    5.936430   14.186389    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024977    8.157219   14.182005    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304402    5.916032   14.200666    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592452    8.158200   14.176129    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.598683    6.662899   16.261340    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308562    8.861279   16.282562    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021275    6.667285   16.291872    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.310863    1.470331   14.189336    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592868    3.701062   14.180746    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.184723    4.454600   16.239620    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593723    2.214093   16.353575    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166664    5.932908   14.177144    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449711    8.151789   14.172756    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734098    8.890216   16.251996    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450619    6.674003   16.286696    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162723    8.889396   16.257941    ( 0.0000,  0.0000,  0.0000)
  48 H      0.377086    1.752879   19.823000    ( 0.0000,  0.0000,  0.0000)
  49 H      6.269803    2.973511   17.206660    ( 0.0000,  0.0000,  0.0000)
  50 H      6.661255    2.494350   20.045111    ( 0.0000,  0.0000,  0.0000)
  51 H      2.964937    4.635849   19.715965    ( 0.0000,  0.0000,  0.0000)
  52 H      4.078152    4.620482   18.585482    ( 0.0000,  0.0000,  0.0000)
  53 H      0.707153    3.812366   19.707395    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358710    4.705066   18.551417    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724141    1.521705   20.242718    ( 0.0000,  0.0000,  0.0000)
  56 H      4.647047    3.108629   20.252491    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374024    6.010166   19.682615    ( 0.0000,  0.0000,  0.0000)
  58 H      7.410193    6.939311   18.569071    ( 0.0000,  0.0000,  0.0000)
  59 H      6.147741    6.783983   20.109899    ( 0.0000,  0.0000,  0.0000)
  60 H      2.998990    8.931054   19.690024    ( 0.0000,  0.0000,  0.0000)
  61 H      4.124642    8.901394   18.571642    ( 0.0000,  0.0000,  0.0000)
  62 H      0.802335    8.300605   19.741200    ( 0.0000,  0.0000,  0.0000)
  63 H      1.297215    9.237299   18.581118    ( 0.0000,  0.0000,  0.0000)
  64 H      4.663166    5.919945   20.088052    ( 0.0000,  0.0000,  0.0000)
  65 H      4.649341    7.631632   20.080863    ( 0.0000,  0.0000,  0.0000)
  66 O      7.587895    2.590862   19.617356    ( 0.0000,  0.0000,  0.0000)
  67 O      3.979020    4.637555   19.583576    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358654    0.236936   19.580320    ( 0.0000,  0.0000,  0.0000)
  69 O      5.149306    2.333021   20.645425    ( 0.0000,  0.0000,  0.0000)
  70 O      7.524246    6.880189   19.576286    ( 0.0000,  0.0000,  0.0000)
  71 O      4.016899    8.885111   19.571829    ( 0.0000,  0.0000,  0.0000)
  72 O      1.299284    4.689541   19.559425    ( 0.0000,  0.0000,  0.0000)
  73 O      5.147023    6.770804   20.458309    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  11:59:41  -3.29   +inf  -270.427738    3             
iter:   2  11:59:59  -4.15  -2.97  -270.419296    3             
iter:   3  12:00:17  -4.86  -3.05  -270.409851    3             
iter:   4  12:00:36  -4.51  -3.26  -270.406270    3             
iter:   5  12:00:54  -4.96  -3.41  -270.404802    3             
iter:   6  12:01:12  -5.16  -3.58  -270.404504    2             
iter:   7  12:01:30  -5.19  -3.78  -270.404413    2             
iter:   8  12:01:48  -5.87  -3.79  -270.404002    2             
iter:   9  12:02:06  -5.65  -3.96  -270.404027    3             
iter:  10  12:02:24  -6.97  -4.24  -270.403933    2             
iter:  11  12:02:43  -6.39  -4.34  -270.404088    2             
iter:  12  12:03:01  -6.45  -4.23  -270.403964    2             
iter:  13  12:03:19  -7.22  -4.59  -270.403963    2             
iter:  14  12:03:38  -7.52  -4.62  -270.403931    2             

Converged after 14 iterations.

Dipole moment: (42.030806, -7.491431, 0.097667) |e|*Ang

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

Kinetic:       -608.356631
Potential:     +455.363526
External:        +0.000000
XC:            -128.113593
Entropy (-ST):   -0.516349
Local:          +10.960941
--------------------------
Free energy:   -270.662106
Extrapolated:  -270.403931

Fermi level: -2.24674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50632    0.23265
  0   296     -2.46898    0.22556
  0   297     -2.33720    0.17797
  0   298     -2.01488    0.02240

  1   295     -2.57355    0.24083
  1   296     -2.52341    0.23521
  1   297     -2.41345    0.21030
  1   298     -2.35268    0.18564


No gap

Forces in eV/Ang:
  0 Cu    0.00111    0.00015    0.03713
  1 Cu   -0.00712   -0.00205    0.04287
  2 Cu   -0.00113   -0.00533    0.03768
  3 Cu    0.00452   -0.00157    0.02644
  4 Cu   -0.01070   -0.02015   -0.12048
  5 Cu   -0.00585    0.02910    0.03919
  6 Cu    0.01252   -0.02329   -0.06606
  7 Cu   -0.00659    0.00306   -0.08443
  8 Cu    0.00293   -0.00423   -0.01491
  9 Cu   -0.00484    0.00048   -0.00106
 10 Cu   -0.00321    0.00616    0.00900
 11 Cu   -0.00040    0.00256    0.01890
 12 Cu    0.00128   -0.00717    0.02112
 13 Cu   -0.00743   -0.00464    0.01492
 14 Cu   -0.00559    0.00200    0.00335
 15 Cu    0.01928    0.01239    0.00703
 16 Cu    0.00050    0.00343    0.04578
 17 Cu    0.01104   -0.00017    0.03729
 18 Cu    0.00476    0.00066    0.03471
 19 Cu   -0.00640   -0.00085    0.03801
 20 Cu   -0.00189   -0.03483   -0.03972
 21 Cu    0.00561    0.02618   -0.09873
 22 Cu   -0.01263    0.01125   -0.08682
 23 Cu    0.00098   -0.00240    0.00497
 24 Cu   -0.00354   -0.00748    0.00527
 25 Cu   -0.00420   -0.01016    0.00990
 26 Cu   -0.01427   -0.00365   -0.00097
 27 Cu   -0.01225   -0.00516    0.00568
 28 Cu   -0.01459    0.00270   -0.00118
 29 Cu   -0.00983   -0.00942    0.01008
 30 Cu    0.00194    0.00078    0.04673
 31 Cu    0.00386   -0.00143    0.04670
 32 Cu    0.02002    0.01449   -0.08965
 33 Cu    0.00677   -0.02248   -0.08729
 34 Cu   -0.01487    0.01165    0.01019
 35 Cu   -0.01408   -0.00083    0.01252
 36 Cu   -0.02007   -0.00368   -0.00431
 37 Cu    0.00325   -0.00656   -0.00427
 38 Cu   -0.00362    0.00590    0.03849
 39 Cu   -0.00390    0.00527    0.05216
 40 Cu   -0.00404   -0.00212   -0.10412
 41 Cu    0.01509   -0.00352   -0.08508
 42 Cu    0.01458    0.00898   -0.05625
 43 Cu    0.00576    0.00028   -0.00719
 44 Cu   -0.00035    0.00182    0.00661
 45 Cu    0.00020    0.00125    0.01115
 46 Cu    0.00000    0.01578    0.01306
 47 Cu   -0.00677   -0.02189   -0.00082
 48 H     0.00134   -0.02938    0.01226
 49 H    -0.00818   -0.00285   -0.01370
 50 H    -0.01850   -0.02288    0.03903
 51 H    -0.08132   -0.00297    0.00102
 52 H     0.04445   -0.02448   -0.01221
 53 H     0.05149    0.05525   -0.02405
 54 H    -0.02838    0.01351    0.17548
 55 H     0.02949    0.11298    0.05753
 56 H     0.09331   -0.16112    0.09609
 57 H     0.00496    0.02586   -0.00172
 58 H    -0.00910   -0.01456    0.19842
 59 H    -0.06744   -0.01649   -0.00553
 60 H    -0.01937   -0.00250   -0.01110
 61 H     0.06526    0.01293    0.02407
 62 H     0.20458    0.23772   -0.05826
 63 H     0.01319    0.02128    0.01133
 64 H    -0.03562   -0.08738   -0.01644
 65 H     0.04792   -0.06839    0.03936
 66 O     0.12794   -0.01082   -0.07035
 67 O     0.14764    0.01310    0.01145
 68 O    -0.27742   -0.28709    0.04807
 69 O    -0.12954    0.04943   -0.12534
 70 O     0.01181    0.02068   -0.23879
 71 O     0.10681    0.02145   -0.01538
 72 O    -0.04205   -0.12909   -0.16489
 73 O    -0.07674    0.19152    0.04928

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.142453    1.486829   14.205099    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453738    3.693587   14.175171    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747519    1.484738   14.201457    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018989    3.702315   14.164536    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294406    4.450132   16.310325    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001429    2.212516   16.312014    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711183    4.451504   16.249792    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.442556    2.208131   16.272529    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.742549    5.934459   14.187094    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023156    8.158144   14.184166    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.306230    5.914640   14.205826    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592756    8.157604   14.179250    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594118    6.659830   16.263755    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301869    8.863713   16.284509    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022879    6.662412   16.288908    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305556    1.470027   14.179983    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590944    3.702179   14.174184    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.176120    4.454607   16.237766    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.597597    2.208486   16.345813    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166201    5.931118   14.177568    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448603    8.146571   14.175641    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731247    8.896468   16.254332    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.448564    6.672898   16.286694    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158301    8.889149   16.257350    ( 0.0000,  0.0000,  0.0000)
  48 H      0.366132    1.723556   19.831296    ( 0.0000,  0.0000,  0.0000)
  49 H      6.266304    2.971268   17.214067    ( 0.0000,  0.0000,  0.0000)
  50 H      6.678992    2.493298   20.062034    ( 0.0000,  0.0000,  0.0000)
  51 H      2.970764    4.654429   19.714254    ( 0.0000,  0.0000,  0.0000)
  52 H      4.110117    4.624262   18.606493    ( 0.0000,  0.0000,  0.0000)
  53 H      0.716647    3.821093   19.693495    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356533    4.704838   18.550237    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721029    1.520379   20.268841    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657283    3.112172   20.285628    ( 0.0000,  0.0000,  0.0000)
  57 H      0.380420    6.005581   19.679305    ( 0.0000,  0.0000,  0.0000)
  58 H      7.401918    6.942185   18.587398    ( 0.0000,  0.0000,  0.0000)
  59 H      6.131301    6.762130   20.115051    ( 0.0000,  0.0000,  0.0000)
  60 H      3.017412    8.934552   19.689578    ( 0.0000,  0.0000,  0.0000)
  61 H      4.164881    8.895536   18.587762    ( 0.0000,  0.0000,  0.0000)
  62 H      0.809830    8.309910   19.719208    ( 0.0000,  0.0000,  0.0000)
  63 H      1.286402    9.242094   18.576599    ( 0.0000,  0.0000,  0.0000)
  64 H      4.636909    5.920089   20.077776    ( 0.0000,  0.0000,  0.0000)
  65 H      4.621512    7.632116   20.072581    ( 0.0000,  0.0000,  0.0000)
  66 O      7.614838    2.574089   19.624340    ( 0.0000,  0.0000,  0.0000)
  67 O      4.001234    4.640634   19.597762    ( 0.0000,  0.0000,  0.0000)
  68 O      1.359389    0.221884   19.578269    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154327    2.330783   20.641198    ( 0.0000,  0.0000,  0.0000)
  70 O      7.520738    6.873497   19.573173    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042146    8.891343   19.581117    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304263    4.677338   19.541220    ( 0.0000,  0.0000,  0.0000)
  73 O      5.114914    6.781845   20.466333    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:04:09  -2.59   +inf  -270.497050    4             
iter:   2  12:04:27  -3.46  -2.61  -270.454144    3             
iter:   3  12:04:45  -4.16  -2.69  -270.410567    3             
iter:   4  12:05:03  -3.58  -2.88  -270.384813    4             
iter:   5  12:05:22  -4.40  -3.02  -270.375865    3             
iter:   6  12:05:40  -4.43  -3.17  -270.373741    3             
iter:   7  12:05:58  -4.55  -3.41  -270.374600    2             
iter:   8  12:06:16  -5.19  -3.41  -270.372919    3             
iter:   9  12:06:34  -4.97  -3.56  -270.371492    3             
iter:  10  12:06:52  -6.50  -3.89  -270.371374    2             
iter:  11  12:07:10  -5.75  -4.00  -270.371241    2             
iter:  12  12:07:29  -6.22  -4.09  -270.371341    2             
iter:  13  12:07:47  -6.61  -4.15  -270.371255    2             
iter:  14  12:08:05  -6.69  -4.17  -270.371226    2             
iter:  15  12:08:23  -7.02  -4.43  -270.371239    2             
iter:  16  12:08:41  -7.32  -4.65  -270.371249    2             
iter:  17  12:08:59  -8.13  -4.79  -270.371236    2             

Converged after 17 iterations.

Dipole moment: (40.788304, -8.424072, 0.106896) |e|*Ang

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

Kinetic:       -605.889712
Potential:     +453.598509
External:        +0.000000
XC:            -128.773958
Entropy (-ST):   -0.516281
Local:          +10.952064
--------------------------
Free energy:   -270.629377
Extrapolated:  -270.371236

Fermi level: -2.23830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49840    0.23273
  0   296     -2.45968    0.22537
  0   297     -2.32863    0.17791
  0   298     -2.00683    0.02248

  1   295     -2.56602    0.24091
  1   296     -2.51388    0.23506
  1   297     -2.40610    0.21066
  1   298     -2.34316    0.18513


No gap

Forces in eV/Ang:
  0 Cu    0.00130    0.00063    0.03749
  1 Cu   -0.00674   -0.00132    0.04137
  2 Cu   -0.00158   -0.00454    0.03790
  3 Cu    0.00432   -0.00079    0.02653
  4 Cu   -0.01633   -0.02804   -0.12360
  5 Cu   -0.00318    0.02609    0.05287
  6 Cu    0.01114   -0.02063   -0.09519
  7 Cu   -0.02178   -0.00163   -0.09147
  8 Cu    0.03445   -0.00893   -0.01429
  9 Cu   -0.01568    0.01392   -0.00230
 10 Cu   -0.01585   -0.00340   -0.04165
 11 Cu   -0.00396   -0.00022    0.05253
 12 Cu    0.00105   -0.05436    0.04423
 13 Cu    0.05437    0.01261    0.04241
 14 Cu   -0.00560    0.00100   -0.00966
 15 Cu   -0.00067    0.02084    0.02031
 16 Cu    0.00066    0.00272    0.04446
 17 Cu    0.01050   -0.00058    0.03807
 18 Cu    0.00501   -0.00003    0.03465
 19 Cu   -0.00619   -0.00150    0.03818
 20 Cu   -0.00217   -0.03654   -0.02523
 21 Cu    0.01123    0.03332   -0.10315
 22 Cu   -0.01516    0.01968   -0.09360
 23 Cu   -0.02174   -0.00012    0.00166
 24 Cu   -0.00141   -0.01835   -0.00304
 25 Cu   -0.01205    0.00022   -0.03389
 26 Cu   -0.03247   -0.00606   -0.01560
 27 Cu    0.00731    0.01740   -0.00445
 28 Cu   -0.00052   -0.00282   -0.01180
 29 Cu   -0.04419    0.02413    0.02883
 30 Cu    0.00221    0.00133    0.04626
 31 Cu    0.00371   -0.00084    0.04513
 32 Cu    0.02140    0.00533   -0.10063
 33 Cu    0.01278   -0.02315   -0.09697
 34 Cu    0.00159    0.01365    0.06293
 35 Cu   -0.01109   -0.01673    0.04395
 36 Cu    0.00802   -0.01708   -0.02006
 37 Cu   -0.07435    0.03677    0.02756
 38 Cu   -0.00388    0.00489    0.03734
 39 Cu   -0.00356    0.00479    0.05218
 40 Cu   -0.00609   -0.00124   -0.09721
 41 Cu    0.01484   -0.00314   -0.07808
 42 Cu    0.01577    0.00728   -0.05026
 43 Cu    0.01356    0.00456   -0.01100
 44 Cu    0.00561    0.02975   -0.00531
 45 Cu   -0.00112   -0.05156    0.01354
 46 Cu    0.00673    0.01956    0.01206
 47 Cu    0.00621   -0.03199    0.00605
 48 H     0.24989   -0.20747    0.06084
 49 H     0.00350   -0.00822   -0.06757
 50 H     0.28537    0.01675   -0.20058
 51 H     0.35669   -0.08066   -0.04425
 52 H     0.07806   -0.05602   -0.25700
 53 H    -0.06444   -0.35308    0.06031
 54 H     0.02117    0.01200   -0.48443
 55 H    -0.13122   -0.08638   -0.15148
 56 H    -0.16630    0.08456   -0.13703
 57 H    -0.11284    0.16479   -0.06002
 58 H    -0.08658   -0.00965   -0.50076
 59 H    -0.47645    0.19334    0.14141
 60 H     0.17848   -0.00738   -0.07749
 61 H     0.05211    0.05881   -0.18204
 62 H    -0.28102   -0.55363    0.18465
 63 H     0.08113    0.03347    0.18252
 64 H     0.05335    0.06650    0.16372
 65 H     0.14357    0.11527    0.03376
 66 O    -0.53635    0.18291    0.09727
 67 O    -0.45081    0.08181    0.19701
 68 O     0.24658    0.51823   -0.33863
 69 O     0.37175    0.03100    0.34126
 70 O     0.09694   -0.21014    0.54703
 71 O    -0.31986    0.02755    0.13345
 72 O     0.16492    0.35173    0.47592
 73 O     0.42569   -0.38664   -0.20414

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146982    1.487363   14.206938    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453650    3.695214   14.174776    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748757    1.484702   14.197330    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019683    3.701950   14.168425    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296970    4.451990   16.312126    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005815    2.211050   16.314743    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.714243    4.451615   16.247667    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443343    2.208233   16.274835    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740081    5.935873   14.186589    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024462    8.157480   14.182616    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304919    5.915639   14.202124    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.592538    8.158032   14.177011    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.597392    6.662032   16.262023    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306670    8.861967   16.283112    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021729    6.665908   16.291035    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.309363    1.470245   14.186692    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592324    3.701377   14.178892    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.182292    4.454602   16.239096    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594818    2.212508   16.351382    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166533    5.932402   14.177264    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449397    8.150314   14.173572    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733292    8.891983   16.252656    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.450038    6.673690   16.286696    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161473    8.889326   16.257774    ( 0.0000,  0.0000,  0.0000)
  48 H      0.373990    1.744592   19.825344    ( 0.0000,  0.0000,  0.0000)
  49 H      6.268814    2.972877   17.208754    ( 0.0000,  0.0000,  0.0000)
  50 H      6.666268    2.494053   20.049894    ( 0.0000,  0.0000,  0.0000)
  51 H      2.966584    4.641100   19.715482    ( 0.0000,  0.0000,  0.0000)
  52 H      4.087186    4.621550   18.591421    ( 0.0000,  0.0000,  0.0000)
  53 H      0.709837    3.814833   19.703467    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358094    4.705002   18.551083    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723261    1.521330   20.250101    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649940    3.109631   20.261857    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375832    6.008870   19.681679    ( 0.0000,  0.0000,  0.0000)
  58 H      7.407854    6.940123   18.574251    ( 0.0000,  0.0000,  0.0000)
  59 H      6.143095    6.777806   20.111355    ( 0.0000,  0.0000,  0.0000)
  60 H      3.004197    8.932043   19.689898    ( 0.0000,  0.0000,  0.0000)
  61 H      4.136015    8.899738   18.576199    ( 0.0000,  0.0000,  0.0000)
  62 H      0.804453    8.303235   19.734984    ( 0.0000,  0.0000,  0.0000)
  63 H      1.294158    9.238654   18.579841    ( 0.0000,  0.0000,  0.0000)
  64 H      4.655744    5.919986   20.085148    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641476    7.631769   20.078522    ( 0.0000,  0.0000,  0.0000)
  66 O      7.595510    2.586121   19.619330    ( 0.0000,  0.0000,  0.0000)
  67 O      3.985298    4.638425   19.587585    ( 0.0000,  0.0000,  0.0000)
  68 O      1.358862    0.232681   19.579740    ( 0.0000,  0.0000,  0.0000)
  69 O      5.150725    2.332388   20.644230    ( 0.0000,  0.0000,  0.0000)
  70 O      7.523254    6.878298   19.575406    ( 0.0000,  0.0000,  0.0000)
  71 O      4.024034    8.886872   19.574454    ( 0.0000,  0.0000,  0.0000)
  72 O      1.300691    4.686092   19.554280    ( 0.0000,  0.0000,  0.0000)
  73 O      5.137947    6.773924   20.460577    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:09:31  -2.86   +inf  -270.451640    3             
iter:   2  12:09:49  -3.98  -2.86  -270.439946    3             
iter:   3  12:10:07  -4.55  -2.92  -270.429792    3             
iter:   4  12:10:25  -3.80  -3.01  -270.417703    3             
iter:   5  12:10:43  -4.75  -3.18  -270.412313    3             
iter:   6  12:11:01  -4.65  -3.36  -270.411577    2             
iter:   7  12:11:19  -5.06  -3.56  -270.410730    2             
iter:   8  12:11:38  -5.31  -3.62  -270.410303    3             
iter:   9  12:11:56  -5.51  -3.78  -270.410025    3             
iter:  10  12:12:14  -6.17  -3.99  -270.410113    2             
iter:  11  12:12:32  -6.07  -4.13  -270.409956    2             
iter:  12  12:12:50  -6.48  -4.23  -270.410019    2             
iter:  13  12:13:08  -6.58  -4.35  -270.409995    3             
iter:  14  12:13:27  -6.52  -4.38  -270.409989    2             
iter:  15  12:13:45  -7.56  -4.62  -270.409963    2             

Converged after 15 iterations.

Dipole moment: (41.711282, -7.762765, 0.100020) |e|*Ang

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

Kinetic:       -607.647699
Potential:     +454.849496
External:        +0.000000
XC:            -128.305147
Entropy (-ST):   -0.516306
Local:          +10.951539
--------------------------
Free energy:   -270.668116
Extrapolated:  -270.409963

Fermi level: -2.24416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50390    0.23267
  0   296     -2.46620    0.22552
  0   297     -2.33460    0.17796
  0   298     -2.01245    0.02243

  1   295     -2.57119    0.24085
  1   296     -2.52049    0.23516
  1   297     -2.41123    0.21042
  1   298     -2.34983    0.18552


No gap

Forces in eV/Ang:
  0 Cu    0.00178    0.00115    0.03884
  1 Cu   -0.00614   -0.00142    0.04416
  2 Cu   -0.00210   -0.00435    0.03912
  3 Cu    0.00435   -0.00092    0.02895
  4 Cu   -0.01260   -0.02252   -0.12025
  5 Cu   -0.00494    0.02959    0.04436
  6 Cu    0.01188   -0.02206   -0.07443
  7 Cu   -0.01103    0.00226   -0.08569
  8 Cu    0.01186   -0.00450   -0.01607
  9 Cu   -0.00859    0.00457   -0.00283
 10 Cu   -0.00677    0.00430   -0.00956
 11 Cu   -0.00123    0.00103    0.02668
 12 Cu    0.00243   -0.02295    0.02690
 13 Cu    0.01357    0.00315    0.02398
 14 Cu   -0.00623    0.00206   -0.00213
 15 Cu    0.01273    0.01557    0.00977
 16 Cu    0.00073    0.00227    0.04740
 17 Cu    0.01032   -0.00072    0.03945
 18 Cu    0.00540   -0.00022    0.03650
 19 Cu   -0.00558   -0.00152    0.03991
 20 Cu   -0.00188   -0.03560   -0.03472
 21 Cu    0.00788    0.02746   -0.09948
 22 Cu   -0.01402    0.01318   -0.08820
 23 Cu   -0.00650   -0.00236    0.00229
 24 Cu   -0.00190   -0.01060    0.00019
 25 Cu   -0.00608   -0.00685   -0.00523
 26 Cu   -0.01978   -0.00409   -0.00627
 27 Cu   -0.00545    0.00137   -0.00274
 28 Cu   -0.00874    0.00127   -0.00801
 29 Cu   -0.02015    0.00016    0.01572
 30 Cu    0.00226    0.00179    0.04796
 31 Cu    0.00307   -0.00084    0.04750
 32 Cu    0.02040    0.01212   -0.09229
 33 Cu    0.00908   -0.02270   -0.08913
 34 Cu   -0.00936    0.01305    0.02513
 35 Cu   -0.01273   -0.00598    0.02297
 36 Cu   -0.01166   -0.00720   -0.01443
 37 Cu   -0.02129    0.00824    0.00250
 38 Cu   -0.00445    0.00493    0.03994
 39 Cu   -0.00401    0.00474    0.05306
 40 Cu   -0.00572   -0.00163   -0.10118
 41 Cu    0.01595   -0.00300   -0.08213
 42 Cu    0.01499    0.00679   -0.05346
 43 Cu    0.00820    0.00065   -0.00794
 44 Cu    0.00078    0.01002    0.00105
 45 Cu   -0.00185   -0.01603    0.01198
 46 Cu    0.00125    0.01611    0.01257
 47 Cu   -0.00201   -0.02589   -0.00054
 48 H     0.07582   -0.07983    0.02644
 49 H    -0.00474   -0.00460   -0.03012
 50 H     0.06659   -0.01167   -0.02934
 51 H     0.04124   -0.02355   -0.01202
 52 H     0.05247   -0.03286   -0.08242
 53 H     0.02327   -0.05480   -0.00139
 54 H    -0.01451    0.01098   -0.00148
 55 H    -0.01541    0.05592   -0.00579
 56 H     0.01997   -0.09317    0.02485
 57 H    -0.02839    0.06526   -0.01845
 58 H    -0.02825   -0.01543    0.01173
 59 H    -0.18468    0.04298    0.03654
 60 H     0.03450   -0.00485   -0.02833
 61 H     0.05912    0.02629   -0.03552
 62 H     0.07895    0.02944    0.01150
 63 H     0.03128    0.02405    0.05951
 64 H    -0.00877   -0.04149    0.03407
 65 H     0.07540   -0.01601    0.03736
 66 O    -0.08213    0.03802   -0.02228
 67 O    -0.00289    0.04300    0.05581
 68 O    -0.14569   -0.08369   -0.06352
 69 O     0.00213    0.05325    0.01863
 70 O     0.02008   -0.04197   -0.03755
 71 O    -0.00172    0.01896    0.02108
 72 O     0.01229   -0.00207    0.00683
 73 O     0.07714    0.02625   -0.01947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146719    1.486787   14.204770    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452952    3.694991   14.174183    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747863    1.485117   14.197493    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019483    3.701968   14.169671    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296344    4.449857   16.313663    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005050    2.211197   16.315765    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712755    4.451665   16.247384    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444225    2.209476   16.274826    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740234    5.935195   14.186763    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024031    8.156487   14.182799    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304700    5.914445   14.202651    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.590736    8.157368   14.176693    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596067    6.661251   16.261743    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.304562    8.862278   16.282526    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020060    6.664695   16.291740    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.307465    1.471395   14.187320    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.590627    3.700823   14.179773    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.179418    4.453695   16.236477    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593522    2.211997   16.350401    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167315    5.932023   14.176238    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449234    8.150166   14.173947    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732568    8.891516   16.253663    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449847    6.675023   16.287557    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160303    8.886603   16.257114    ( 0.0000,  0.0000,  0.0000)
  48 H      0.378748    1.739457   19.830260    ( 0.0000,  0.0000,  0.0000)
  49 H      6.265187    2.973421   17.205915    ( 0.0000,  0.0000,  0.0000)
  50 H      6.677058    2.495096   20.054751    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965684    4.643447   19.712105    ( 0.0000,  0.0000,  0.0000)
  52 H      4.098201    4.620670   18.590117    ( 0.0000,  0.0000,  0.0000)
  53 H      0.714650    3.808653   19.698454    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358244    4.704337   18.546875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.720875    1.527349   20.259389    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649328    3.105357   20.273349    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376634    6.014149   19.678562    ( 0.0000,  0.0000,  0.0000)
  58 H      7.403459    6.940152   18.576470    ( 0.0000,  0.0000,  0.0000)
  59 H      6.124252    6.777474   20.116269    ( 0.0000,  0.0000,  0.0000)
  60 H      3.009889    8.929752   19.684299    ( 0.0000,  0.0000,  0.0000)
  61 H      4.150701    8.899355   18.575785    ( 0.0000,  0.0000,  0.0000)
  62 H      0.810713    8.297331   19.730724    ( 0.0000,  0.0000,  0.0000)
  63 H      1.295333    9.240966   18.582360    ( 0.0000,  0.0000,  0.0000)
  64 H      4.648196    5.914545   20.086827    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640703    7.633665   20.080143    ( 0.0000,  0.0000,  0.0000)
  66 O      7.601375    2.580943   19.620301    ( 0.0000,  0.0000,  0.0000)
  67 O      3.990878    4.644780   19.592565    ( 0.0000,  0.0000,  0.0000)
  68 O      1.351887    0.230484   19.572132    ( 0.0000,  0.0000,  0.0000)
  69 O      5.154836    2.333013   20.649125    ( 0.0000,  0.0000,  0.0000)
  70 O      7.526403    6.874328   19.576540    ( 0.0000,  0.0000,  0.0000)
  71 O      4.026483    8.889587   19.578059    ( 0.0000,  0.0000,  0.0000)
  72 O      1.306582    4.681919   19.551701    ( 0.0000,  0.0000,  0.0000)
  73 O      5.130753    6.777562   20.466443    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:14:16  -3.46   +inf  -270.429087    3             
iter:   2  12:14:34  -4.39  -3.09  -270.423283    3             
iter:   3  12:14:53  -5.03  -3.16  -270.419043    3             
iter:   4  12:15:11  -4.48  -3.33  -270.414761    3             
iter:   5  12:15:29  -5.10  -3.47  -270.413229    3             
iter:   6  12:15:47  -5.47  -3.66  -270.413059    2             
iter:   7  12:16:05  -5.38  -3.84  -270.413385    2             
iter:   8  12:16:23  -6.19  -3.92  -270.413003    2             
iter:   9  12:16:41  -5.78  -4.07  -270.412799    2             
iter:  10  12:16:59  -7.00  -4.30  -270.412802    2             
iter:  11  12:17:18  -6.67  -4.41  -270.412756    2             
iter:  12  12:17:36  -6.51  -4.32  -270.412826    2             
iter:  13  12:17:54  -7.02  -4.65  -270.412771    2             
iter:  14  12:18:12  -7.60  -4.70  -270.412789    2             

Converged after 14 iterations.

Dipole moment: (41.608825, -7.821223, 0.101148) |e|*Ang

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

Kinetic:       -607.089927
Potential:     +454.442816
External:        +0.000000
XC:            -128.464977
Entropy (-ST):   -0.516444
Local:          +10.957521
--------------------------
Free energy:   -270.671011
Extrapolated:  -270.412789

Fermi level: -2.24346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50295    0.23263
  0   296     -2.46495    0.22540
  0   297     -2.33389    0.17796
  0   298     -2.01208    0.02250

  1   295     -2.57063    0.24086
  1   296     -2.52003    0.23520
  1   297     -2.41006    0.21026
  1   298     -2.34894    0.18543


No gap

Forces in eV/Ang:
  0 Cu    0.00180    0.00072    0.03796
  1 Cu   -0.00640   -0.00195    0.04286
  2 Cu   -0.00177   -0.00452    0.03857
  3 Cu    0.00439   -0.00123    0.02731
  4 Cu   -0.01188   -0.02271   -0.12023
  5 Cu   -0.00423    0.02715    0.04264
  6 Cu    0.01131   -0.02234   -0.07394
  7 Cu   -0.01131    0.00065   -0.08403
  8 Cu    0.00966   -0.00605   -0.00011
  9 Cu   -0.00728    0.00453   -0.00043
 10 Cu   -0.00529   -0.00261   -0.00536
 11 Cu   -0.00725    0.00088    0.02181
 12 Cu   -0.00531   -0.00026    0.01951
 13 Cu   -0.00224   -0.00552    0.01586
 14 Cu   -0.00595    0.00265    0.00392
 15 Cu    0.00008    0.00524    0.00515
 16 Cu    0.00066    0.00276    0.04572
 17 Cu    0.01031   -0.00036    0.03826
 18 Cu    0.00509    0.00021    0.03499
 19 Cu   -0.00582   -0.00104    0.03874
 20 Cu   -0.00272   -0.03642   -0.03526
 21 Cu    0.00763    0.02753   -0.09908
 22 Cu   -0.01391    0.01304   -0.08774
 23 Cu   -0.00948    0.00176    0.00416
 24 Cu   -0.00625   -0.00640    0.00114
 25 Cu   -0.00669   -0.00273   -0.00413
 26 Cu   -0.01321   -0.00103   -0.00655
 27 Cu   -0.00582   -0.00024    0.00333
 28 Cu   -0.00819   -0.00404   -0.00278
 29 Cu   -0.01490    0.00224    0.01220
 30 Cu    0.00187    0.00127    0.04730
 31 Cu    0.00333   -0.00120    0.04659
 32 Cu    0.01753    0.01106   -0.09185
 33 Cu    0.00694   -0.02164   -0.09044
 34 Cu   -0.00365    0.00160    0.01923
 35 Cu   -0.00584   -0.00562    0.01116
 36 Cu    0.00129   -0.00142   -0.00156
 37 Cu   -0.01029    0.00112    0.00264
 38 Cu   -0.00404    0.00522    0.03862
 39 Cu   -0.00373    0.00489    0.05245
 40 Cu   -0.00543    0.00017   -0.10071
 41 Cu    0.01439   -0.00326   -0.08120
 42 Cu    0.01598    0.00807   -0.05660
 43 Cu    0.00356    0.00519   -0.00224
 44 Cu    0.00096    0.00956   -0.00062
 45 Cu   -0.00015   -0.01058    0.01060
 46 Cu   -0.00260    0.00225    0.00647
 47 Cu   -0.00170   -0.00776   -0.00782
 48 H     0.07195   -0.08293    0.01820
 49 H     0.00680   -0.01100   -0.00881
 50 H    -0.00319   -0.02201   -0.01300
 51 H     0.15797   -0.01827   -0.01998
 52 H     0.03310   -0.01808    0.16590
 53 H     0.05609   -0.02089    0.01082
 54 H    -0.00669    0.01333    0.05047
 55 H    -0.03895   -0.07392   -0.04374
 56 H    -0.02077    0.04834   -0.01555
 57 H     0.07013   -0.11187    0.00839
 58 H    -0.00838   -0.02650    0.02883
 59 H    -0.02759    0.04341    0.03369
 60 H    -0.07148    0.01189   -0.02172
 61 H     0.01509    0.03670    0.15092
 62 H    -0.01576   -0.06120   -0.00944
 63 H    -0.01893    0.03446   -0.29412
 64 H     0.01514    0.05618    0.07259
 65 H     0.01847    0.04215    0.02993
 66 O    -0.00341    0.07018   -0.04683
 67 O    -0.12123    0.02149   -0.18117
 68 O     0.03117   -0.00031    0.34109
 69 O     0.07787    0.04254    0.08300
 70 O    -0.09753    0.15868   -0.08506
 71 O     0.11940    0.01853   -0.19326
 72 O    -0.00461   -0.03885   -0.04780
 73 O    -0.05247   -0.17555   -0.03620

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.146809    1.486985   14.205513    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.453191    3.695068   14.174387    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.748169    1.484975   14.197437    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019551    3.701962   14.169244    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296559    4.450587   16.313136    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.005312    2.211147   16.315415    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.713265    4.451648   16.247481    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443923    2.209050   16.274829    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.740182    5.935427   14.186703    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.024179    8.156827   14.182736    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304775    5.914854   14.202471    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.591353    8.157596   14.176802    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.596521    6.661518   16.261839    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305284    8.862172   16.282727    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020631    6.665110   16.291499    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.308115    1.471001   14.187105    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591208    3.701013   14.179471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.180402    4.454005   16.237374    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593966    2.212172   16.350737    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167047    5.932153   14.176589    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449290    8.150217   14.173818    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732816    8.891676   16.253318    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449912    6.674567   16.287262    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160703    8.887535   16.257340    ( 0.0000,  0.0000,  0.0000)
  48 H      0.377119    1.741215   19.828577    ( 0.0000,  0.0000,  0.0000)
  49 H      6.266429    2.973235   17.206887    ( 0.0000,  0.0000,  0.0000)
  50 H      6.673364    2.494739   20.053088    ( 0.0000,  0.0000,  0.0000)
  51 H      2.965992    4.642644   19.713261    ( 0.0000,  0.0000,  0.0000)
  52 H      4.094429    4.620972   18.590564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.713002    3.810769   19.700170    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358193    4.704564   18.548316    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721692    1.525288   20.256209    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649537    3.106821   20.269414    ( 0.0000,  0.0000,  0.0000)
  57 H      0.376359    6.012342   19.679629    ( 0.0000,  0.0000,  0.0000)
  58 H      7.404964    6.940142   18.575710    ( 0.0000,  0.0000,  0.0000)
  59 H      6.130703    6.777588   20.114587    ( 0.0000,  0.0000,  0.0000)
  60 H      3.007940    8.930536   19.686216    ( 0.0000,  0.0000,  0.0000)
  61 H      4.145672    8.899486   18.575926    ( 0.0000,  0.0000,  0.0000)
  62 H      0.808570    8.299353   19.732183    ( 0.0000,  0.0000,  0.0000)
  63 H      1.294931    9.240174   18.581497    ( 0.0000,  0.0000,  0.0000)
  64 H      4.650780    5.916408   20.086252    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640967    7.633016   20.079588    ( 0.0000,  0.0000,  0.0000)
  66 O      7.599367    2.582716   19.619969    ( 0.0000,  0.0000,  0.0000)
  67 O      3.988968    4.642604   19.590860    ( 0.0000,  0.0000,  0.0000)
  68 O      1.354275    0.231236   19.574737    ( 0.0000,  0.0000,  0.0000)
  69 O      5.153428    2.332799   20.647449    ( 0.0000,  0.0000,  0.0000)
  70 O      7.525325    6.875687   19.576152    ( 0.0000,  0.0000,  0.0000)
  71 O      4.025644    8.888657   19.576825    ( 0.0000,  0.0000,  0.0000)
  72 O      1.304565    4.683348   19.552584    ( 0.0000,  0.0000,  0.0000)
  73 O      5.133216    6.776316   20.464434    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:18:44  -4.41   +inf  -270.415027    3             
iter:   2  12:19:02  -5.52  -3.65  -270.414843    3             
iter:   3  12:19:20  -6.01  -3.71  -270.414483    3             
iter:   4  12:19:38  -5.37  -3.77  -270.414083    3             
iter:   5  12:19:56  -6.32  -3.97  -270.413978    3             
iter:   6  12:20:14  -6.37  -4.14  -270.413909    2             
iter:   7  12:20:32  -6.56  -4.31  -270.413836    2             
iter:   8  12:20:50  -7.02  -4.40  -270.413837    2             
iter:   9  12:21:08  -6.96  -4.58  -270.413876    2             
iter:  10  12:21:27  -8.34  -4.84  -270.413876    2             

Converged after 10 iterations.

Dipole moment: (41.646528, -7.800970, 0.100425) |e|*Ang

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

Kinetic:       -607.377294
Potential:     +454.674038
External:        +0.000000
XC:            -128.397538
Entropy (-ST):   -0.516379
Local:          +10.945107
--------------------------
Free energy:   -270.672066
Extrapolated:  -270.413876

Fermi level: -2.24402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50357    0.23264
  0   296     -2.46572    0.22544
  0   297     -2.33444    0.17795
  0   298     -2.01256    0.02248

  1   295     -2.57116    0.24086
  1   296     -2.52052    0.23519
  1   297     -2.41077    0.21031
  1   298     -2.34955    0.18545


No gap

Forces in eV/Ang:
  0 Cu    0.00173    0.00085    0.03818
  1 Cu   -0.00640   -0.00183    0.04322
  2 Cu   -0.00184   -0.00444    0.03880
  3 Cu    0.00428   -0.00111    0.02768
  4 Cu   -0.01225   -0.02241   -0.12046
  5 Cu   -0.00480    0.02797    0.04274
  6 Cu    0.01174   -0.02209   -0.07393
  7 Cu   -0.01116    0.00138   -0.08496
  8 Cu    0.01004   -0.00584   -0.00551
  9 Cu   -0.00804    0.00441   -0.00198
 10 Cu   -0.00582   -0.00020   -0.00573
 11 Cu   -0.00439    0.00070    0.02371
 12 Cu   -0.00352   -0.00881    0.02332
 13 Cu    0.00278   -0.00302    0.01986
 14 Cu   -0.00520    0.00186    0.00241
 15 Cu    0.00597    0.00928    0.00789
 16 Cu    0.00073    0.00262    0.04628
 17 Cu    0.01035   -0.00044    0.03857
 18 Cu    0.00507    0.00006    0.03554
 19 Cu   -0.00575   -0.00113    0.03897
 20 Cu   -0.00225   -0.03626   -0.03560
 21 Cu    0.00764    0.02733   -0.09926
 22 Cu   -0.01368    0.01283   -0.08790
 23 Cu   -0.00839    0.00035    0.00313
 24 Cu   -0.00502   -0.00775    0.00170
 25 Cu   -0.00632   -0.00500   -0.00433
 26 Cu   -0.01513   -0.00201   -0.00560
 27 Cu   -0.00646   -0.00027    0.00355
 28 Cu   -0.01035   -0.00159   -0.00255
 29 Cu   -0.01717    0.00161    0.01474
 30 Cu    0.00203    0.00140    0.04740
 31 Cu    0.00342   -0.00113    0.04700
 32 Cu    0.01872    0.01165   -0.09242
 33 Cu    0.00748   -0.02188   -0.09023
 34 Cu   -0.00587    0.00620    0.02213
 35 Cu   -0.00896   -0.00581    0.01508
 36 Cu   -0.00387   -0.00375   -0.00271
 37 Cu   -0.01508    0.00370    0.00358
 38 Cu   -0.00412    0.00506    0.03923
 39 Cu   -0.00384    0.00485    0.05292
 40 Cu   -0.00529   -0.00064   -0.10114
 41 Cu    0.01449   -0.00345   -0.08181
 42 Cu    0.01544    0.00776   -0.05565
 43 Cu    0.00495    0.00357   -0.00500
 44 Cu    0.00051    0.00964    0.00090
 45 Cu    0.00081   -0.01185    0.01084
 46 Cu   -0.00058    0.00713    0.00971
 47 Cu   -0.00181   -0.01442   -0.00304
 48 H     0.07176   -0.08079    0.01986
 49 H     0.00299   -0.00863   -0.01551
 50 H     0.01940   -0.01881   -0.02055
 51 H     0.11863   -0.02080   -0.01537
 52 H     0.03757   -0.02300    0.08178
 53 H     0.04347   -0.03093    0.00850
 54 H    -0.00961    0.01303    0.03307
 55 H    -0.02970   -0.03100   -0.03301
 56 H    -0.00583    0.00052   -0.00474
 57 H     0.03411   -0.04867   -0.00052
 58 H    -0.01233   -0.02243    0.02179
 59 H    -0.08178    0.04419    0.03648
 60 H    -0.03542    0.00692   -0.02257
 61 H     0.02574    0.03299    0.08707
 62 H     0.01344   -0.02853   -0.00241
 63 H    -0.00284    0.02847   -0.16921
 64 H     0.00911    0.02295    0.05870
 65 H     0.03904    0.02318    0.03210
 66 O    -0.02979    0.06541   -0.03397
 67 O    -0.08090    0.02908   -0.09573
 68 O    -0.02789   -0.02722    0.19008
 69 O     0.04305    0.04555    0.06281
 70 O    -0.04495    0.08518   -0.07127
 71 O     0.07773    0.01729   -0.11780
 72 O     0.00602   -0.02513   -0.02927
 73 O     0.00152   -0.10474   -0.03425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147406    1.485440   14.201293    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451250    3.695073   14.172994    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746138    1.485651   14.197022    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018829    3.701978   14.173712    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295131    4.446304   16.317938    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004112    2.210862   16.319030    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710267    4.451882   16.246938    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.445969    2.211983   16.275513    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739586    5.934322   14.187224    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023015    8.154283   14.183079    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303743    5.912243   14.202857    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586795    8.156207   14.175513    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593746    6.660083   16.261434    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.300796    8.862355   16.281361    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016037    6.663192   16.294149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.304416    1.473553   14.190564    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587427    3.699387   14.182564    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175271    4.452016   16.232337    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590173    2.211680   16.349711    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168916    5.931862   14.174203    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449083    8.150975   14.174372    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731728    8.889508   16.255809    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449605    6.677556   16.289542    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158564    8.881401   16.255722    ( 0.0000,  0.0000,  0.0000)
  48 H      0.391187    1.731354   19.838386    ( 0.0000,  0.0000,  0.0000)
  49 H      6.259475    2.973986   17.199677    ( 0.0000,  0.0000,  0.0000)
  50 H      6.691795    2.495933   20.061542    ( 0.0000,  0.0000,  0.0000)
  51 H      2.974112    4.644602   19.705102    ( 0.0000,  0.0000,  0.0000)
  52 H      4.116202    4.617791   18.598499    ( 0.0000,  0.0000,  0.0000)
  53 H      0.727001    3.798295   19.691353    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358421    4.704140   18.543817    ( 0.0000,  0.0000,  0.0000)
  55 H      4.715857    1.535284   20.271338    ( 0.0000,  0.0000,  0.0000)
  56 H      4.646769    3.099500   20.289677    ( 0.0000,  0.0000,  0.0000)
  57 H      0.381459    6.017952   19.673540    ( 0.0000,  0.0000,  0.0000)
  58 H      7.396518    6.938264   18.580766    ( 0.0000,  0.0000,  0.0000)
  59 H      6.090854    6.781991   20.127303    ( 0.0000,  0.0000,  0.0000)
  60 H      3.014299    8.926255   19.672900    ( 0.0000,  0.0000,  0.0000)
  61 H      4.172934    8.901521   18.583809    ( 0.0000,  0.0000,  0.0000)
  62 H      0.820043    8.283385   19.724433    ( 0.0000,  0.0000,  0.0000)
  63 H      1.296999    9.246572   18.569133    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638950    5.909790   20.095801    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643489    7.638617   20.086085    ( 0.0000,  0.0000,  0.0000)
  66 O      7.612402    2.575644   19.619266    ( 0.0000,  0.0000,  0.0000)
  67 O      3.990096    4.656988   19.586683    ( 0.0000,  0.0000,  0.0000)
  68 O      1.341734    0.227143   19.579353    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164411    2.335818   20.662084    ( 0.0000,  0.0000,  0.0000)
  70 O      7.526320    6.876433   19.573726    ( 0.0000,  0.0000,  0.0000)
  71 O      4.034936    8.894576   19.570861    ( 0.0000,  0.0000,  0.0000)
  72 O      1.314847    4.670640   19.545157    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119557    6.771808   20.471747    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:21:58  -2.88   +inf  -270.511175    4             
iter:   2  12:22:16  -3.53  -2.67  -270.469493    3             
iter:   3  12:22:34  -4.27  -2.77  -270.426806    3             
iter:   4  12:22:53  -4.03  -3.03  -270.413385    4             
iter:   5  12:23:11  -4.41  -3.19  -270.407792    3             
iter:   6  12:23:29  -4.68  -3.29  -270.406477    3             
iter:   7  12:23:47  -4.68  -3.53  -270.407506    3             
iter:   8  12:24:05  -5.48  -3.56  -270.406407    2             
iter:   9  12:24:23  -5.13  -3.62  -270.405112    2             
iter:  10  12:24:41  -6.54  -3.96  -270.405053    2             
iter:  11  12:25:00  -6.08  -4.03  -270.404917    3             
iter:  12  12:25:18  -6.79  -4.17  -270.404951    2             
iter:  13  12:25:36  -6.67  -4.31  -270.404957    2             
iter:  14  12:25:54  -7.41  -4.49  -270.404961    2             

Converged after 14 iterations.

Dipole moment: (41.535903, -7.950855, 0.120598) |e|*Ang

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

Kinetic:       -606.082835
Potential:     +453.733034
External:        +0.000000
XC:            -128.753005
Entropy (-ST):   -0.516468
Local:          +10.956078
--------------------------
Free energy:   -270.663195
Extrapolated:  -270.404961

Fermi level: -2.22801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.48674    0.23251
  0   296     -2.44922    0.22533
  0   297     -2.31883    0.17816
  0   298     -1.99745    0.02267

  1   295     -2.55523    0.24087
  1   296     -2.50482    0.23523
  1   297     -2.39459    0.21026
  1   298     -2.33340    0.18538


No gap

Forces in eV/Ang:
  0 Cu    0.00168    0.00070    0.03758
  1 Cu   -0.00593   -0.00111    0.04249
  2 Cu   -0.00208   -0.00443    0.03827
  3 Cu    0.00417   -0.00074    0.02641
  4 Cu   -0.00865   -0.02049   -0.11705
  5 Cu   -0.00241    0.02531    0.03727
  6 Cu    0.00882   -0.02147   -0.06593
  7 Cu   -0.00924    0.00049   -0.07797
  8 Cu   -0.00455   -0.00539    0.03453
  9 Cu   -0.00615   -0.00052    0.00165
 10 Cu   -0.00051   -0.01169    0.00639
 11 Cu   -0.01464   -0.00143   -0.00345
 12 Cu   -0.00985    0.04838    0.00025
 13 Cu   -0.03606   -0.02897    0.00122
 14 Cu   -0.01059    0.00143    0.00950
 15 Cu   -0.02920   -0.02482    0.00015
 16 Cu    0.00077    0.00271    0.04547
 17 Cu    0.01016   -0.00089    0.03775
 18 Cu    0.00543    0.00029    0.03478
 19 Cu   -0.00539   -0.00198    0.03777
 20 Cu   -0.00515   -0.03926   -0.03780
 21 Cu    0.00712    0.02375   -0.09499
 22 Cu   -0.01461    0.00921   -0.08429
 23 Cu   -0.01181    0.00678   -0.00065
 24 Cu   -0.00981    0.00524    0.00050
 25 Cu   -0.00215    0.00348    0.00251
 26 Cu    0.00430    0.00593    0.00460
 27 Cu   -0.00551   -0.00039   -0.00752
 28 Cu    0.00473   -0.00992    0.00621
 29 Cu    0.00607    0.00560    0.01253
 30 Cu    0.00227    0.00111    0.04672
 31 Cu    0.00318   -0.00048    0.04653
 32 Cu    0.01049    0.01245   -0.08809
 33 Cu    0.00171   -0.01796   -0.09059
 34 Cu    0.00988   -0.01866    0.00183
 35 Cu    0.00787   -0.00450   -0.01060
 36 Cu    0.01502    0.00926    0.01175
 37 Cu    0.02768   -0.02721   -0.00241
 38 Cu   -0.00443    0.00539    0.03764
 39 Cu   -0.00393    0.00428    0.05171
 40 Cu   -0.00588    0.00237   -0.10010
 41 Cu    0.01282   -0.00449   -0.07993
 42 Cu    0.01777    0.00759   -0.06275
 43 Cu   -0.01189    0.01221    0.01345
 44 Cu   -0.00552    0.00517   -0.00076
 45 Cu   -0.00782    0.00848    0.00056
 46 Cu   -0.01897   -0.01734   -0.00048
 47 Cu   -0.00492    0.03352    0.00129
 48 H    -0.02993    0.04658   -0.03531
 49 H     0.02374   -0.02112    0.04181
 50 H     0.02241   -0.02094   -0.04590
 51 H    -0.13915   -0.01474   -0.04335
 52 H     0.03923   -0.01587   -0.24873
 53 H     0.00181   -0.06049    0.02088
 54 H     0.00718    0.00123   -0.06805
 55 H     0.08042   -0.05200    0.01969
 56 H     0.02060    0.15891   -0.00501
 57 H    -0.00686   -0.04911    0.01199
 58 H    -0.02634   -0.00499   -0.17842
 59 H     0.46972   -0.04597   -0.09042
 60 H     0.01489    0.02633   -0.04742
 61 H     0.05328    0.04965   -0.34679
 62 H    -0.14029   -0.16624   -0.01096
 63 H    -0.01377   -0.07419    0.44351
 64 H    -0.06526   -0.04858   -0.04674
 65 H    -0.07217   -0.00633    0.02785
 66 O     0.05263   -0.08842    0.01613
 67 O     0.18672   -0.03590    0.30936
 68 O     0.25182    0.23104   -0.45194
 69 O    -0.08246   -0.07640   -0.06227
 70 O    -0.00477    0.02736    0.14234
 71 O    -0.07114   -0.01033    0.40125
 72 O    -0.00907    0.12275    0.08527
 73 O    -0.42720    0.09525    0.17826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147019    1.486440   14.204026    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452507    3.695069   14.173896    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747453    1.485213   14.197291    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019297    3.701968   14.170818    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.296056    4.449078   16.314829    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004889    2.211046   16.316689    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.712208    4.451731   16.247290    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444644    2.210084   16.275070    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739972    5.935038   14.186887    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023768    8.155931   14.182857    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304411    5.913934   14.202607    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.589747    8.157106   14.176348    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595543    6.661012   16.261696    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.303702    8.862236   16.282245    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.019012    6.664434   16.292433    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306811    1.471900   14.188324    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589876    3.700440   14.180561    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.178594    4.453304   16.235599    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592629    2.211999   16.350375    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167706    5.932050   14.175748    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449217    8.150484   14.174013    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732432    8.890912   16.254196    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449804    6.675620   16.288065    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159950    8.885374   16.256770    ( 0.0000,  0.0000,  0.0000)
  48 H      0.382077    1.737740   19.832034    ( 0.0000,  0.0000,  0.0000)
  49 H      6.263978    2.973500   17.204346    ( 0.0000,  0.0000,  0.0000)
  50 H      6.679859    2.495160   20.056068    ( 0.0000,  0.0000,  0.0000)
  51 H      2.968854    4.643334   19.710386    ( 0.0000,  0.0000,  0.0000)
  52 H      4.102102    4.619851   18.593360    ( 0.0000,  0.0000,  0.0000)
  53 H      0.717935    3.806373   19.697063    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358273    4.704415   18.546730    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719636    1.528811   20.261540    ( 0.0000,  0.0000,  0.0000)
  56 H      4.648562    3.104241   20.276555    ( 0.0000,  0.0000,  0.0000)
  57 H      0.378157    6.014319   19.677484    ( 0.0000,  0.0000,  0.0000)
  58 H      7.401987    6.939480   18.577492    ( 0.0000,  0.0000,  0.0000)
  59 H      6.116661    6.779139   20.119068    ( 0.0000,  0.0000,  0.0000)
  60 H      3.010181    8.929028   19.681523    ( 0.0000,  0.0000,  0.0000)
  61 H      4.155279    8.900203   18.578704    ( 0.0000,  0.0000,  0.0000)
  62 H      0.812613    8.293726   19.729452    ( 0.0000,  0.0000,  0.0000)
  63 H      1.295660    9.242429   18.577140    ( 0.0000,  0.0000,  0.0000)
  64 H      4.646611    5.914076   20.089617    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641856    7.634989   20.081878    ( 0.0000,  0.0000,  0.0000)
  66 O      7.603960    2.580224   19.619721    ( 0.0000,  0.0000,  0.0000)
  67 O      3.989365    4.647673   19.589388    ( 0.0000,  0.0000,  0.0000)
  68 O      1.349855    0.229794   19.576363    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157299    2.333863   20.652606    ( 0.0000,  0.0000,  0.0000)
  70 O      7.525676    6.875950   19.575297    ( 0.0000,  0.0000,  0.0000)
  71 O      4.028919    8.890743   19.574723    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308188    4.678869   19.549967    ( 0.0000,  0.0000,  0.0000)
  73 O      5.128403    6.774727   20.467011    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:26:25  -3.25   +inf  -270.460148    4             
iter:   2  12:26:44  -3.89  -2.86  -270.445803    3             
iter:   3  12:27:02  -4.64  -2.95  -270.425677    3             
iter:   4  12:27:20  -4.42  -3.24  -270.420709    3             
iter:   5  12:27:38  -4.82  -3.37  -270.419152    2             
iter:   6  12:27:56  -5.11  -3.50  -270.418389    3             
iter:   7  12:28:14  -5.01  -3.73  -270.418364    3             
iter:   8  12:28:32  -5.89  -3.73  -270.417853    2             
iter:   9  12:28:51  -5.27  -3.83  -270.417976    3             
iter:  10  12:29:09  -6.45  -4.14  -270.417679    2             
iter:  11  12:29:27  -6.56  -4.27  -270.417733    2             
iter:  12  12:29:45  -6.71  -4.36  -270.417674    2             
iter:  13  12:30:03  -7.13  -4.51  -270.417693    2             
iter:  14  12:30:21  -7.29  -4.65  -270.417668    2             
iter:  15  12:30:39  -7.53  -4.84  -270.417665    2             

Converged after 15 iterations.

Dipole moment: (41.615688, -7.855263, 0.108267) |e|*Ang

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

Kinetic:       -606.744116
Potential:     +454.174774
External:        +0.000000
XC:            -128.541044
Entropy (-ST):   -0.516435
Local:          +10.950938
--------------------------
Free energy:   -270.675882
Extrapolated:  -270.417665

Fermi level: -2.23772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49701    0.23260
  0   296     -2.45929    0.22541
  0   297     -2.32838    0.17807
  0   298     -2.00652    0.02253

  1   295     -2.56487    0.24086
  1   296     -2.51432    0.23520
  1   297     -2.40441    0.21029
  1   298     -2.34320    0.18542


No gap

Forces in eV/Ang:
  0 Cu    0.00085    0.00054    0.03855
  1 Cu   -0.00682   -0.00208    0.04381
  2 Cu   -0.00139   -0.00476    0.03877
  3 Cu    0.00395   -0.00142    0.02774
  4 Cu   -0.01088   -0.02202   -0.11919
  5 Cu   -0.00374    0.02678    0.03978
  6 Cu    0.01053   -0.02210   -0.07051
  7 Cu   -0.01092    0.00109   -0.08238
  8 Cu    0.00466   -0.00399    0.00595
  9 Cu   -0.00529    0.00365   -0.00048
 10 Cu   -0.00164   -0.00334   -0.00283
 11 Cu   -0.00817    0.00037    0.01476
 12 Cu   -0.00680    0.01306    0.01181
 13 Cu   -0.01004   -0.00991    0.01126
 14 Cu   -0.00465    0.00226    0.00121
 15 Cu   -0.00479   -0.00188    0.00355
 16 Cu    0.00111    0.00294    0.04673
 17 Cu    0.01105   -0.00013    0.03864
 18 Cu    0.00445    0.00035    0.03599
 19 Cu   -0.00612   -0.00093    0.03896
 20 Cu   -0.00345   -0.03710   -0.03702
 21 Cu    0.00716    0.02592   -0.09730
 22 Cu   -0.01360    0.01148   -0.08707
 23 Cu   -0.00827    0.00137    0.00297
 24 Cu   -0.00669   -0.00296    0.00120
 25 Cu   -0.00637   -0.00274   -0.00093
 26 Cu   -0.00950    0.00043   -0.00465
 27 Cu   -0.00811   -0.00266   -0.00220
 28 Cu   -0.00533   -0.00481   -0.00238
 29 Cu   -0.00822    0.00045    0.00767
 30 Cu    0.00244    0.00109    0.04759
 31 Cu    0.00420   -0.00137    0.04747
 32 Cu    0.01601    0.01207   -0.09180
 33 Cu    0.00556   -0.02062   -0.09121
 34 Cu   -0.00175   -0.00194    0.01329
 35 Cu   -0.00402   -0.00458    0.00520
 36 Cu    0.00262    0.00158    0.00013
 37 Cu   -0.00141   -0.00633    0.00223
 38 Cu   -0.00383    0.00527    0.03921
 39 Cu   -0.00414    0.00523    0.05280
 40 Cu   -0.00490    0.00045   -0.10247
 41 Cu    0.01346   -0.00351   -0.08201
 42 Cu    0.01619    0.00805   -0.05887
 43 Cu   -0.00095    0.00528    0.00064
 44 Cu    0.00040    0.00733   -0.00317
 45 Cu   -0.00052   -0.00414    0.00430
 46 Cu   -0.00487   -0.00363    0.00281
 47 Cu   -0.00352    0.00364   -0.00157
 48 H     0.03690   -0.03554    0.00163
 49 H     0.00941   -0.01288    0.00332
 50 H     0.02176   -0.01880   -0.02868
 51 H     0.02822   -0.01712   -0.02624
 52 H     0.03713   -0.01919   -0.03490
 53 H     0.03031   -0.04230    0.01105
 54 H    -0.00296    0.00762   -0.00305
 55 H     0.00686   -0.03826   -0.01440
 56 H     0.00226    0.05580   -0.00407
 57 H     0.01926   -0.04646    0.00243
 58 H    -0.01726   -0.01698   -0.04649
 59 H     0.09056    0.01160   -0.00159
 60 H    -0.01755    0.01285   -0.03131
 61 H     0.03609    0.03937   -0.06290
 62 H    -0.04111   -0.08026   -0.00389
 63 H    -0.00431   -0.00644    0.05255
 64 H    -0.01837   -0.00470    0.02086
 65 H     0.00052    0.01437    0.02836
 66 O    -0.00807    0.02021   -0.01503
 67 O     0.01397    0.00520    0.03055
 68 O     0.07621    0.06664   -0.02690
 69 O    -0.00974    0.00582    0.02291
 70 O    -0.01679    0.06576   -0.01308
 71 O     0.03223    0.01207    0.04480
 72 O     0.00242    0.01822    0.00509
 73 O    -0.09820   -0.03012    0.03178

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
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 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H O O       H |  
 |   H|O     HH    H     |  
 | H  |H Cu   HCu    OCu |  
 |  O | H  Cu    Cu    Cu|  
 |  H |    H      H      |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |                  |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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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     1.147457    1.485541   14.203334    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.451389    3.695398   14.173567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.746568    1.485044   14.197102    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018181    3.702072   14.173464    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.294812    4.448801   16.317480    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.003575    2.210226   16.318864    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.710691    4.452045   16.247539    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444688    2.210783   16.275541    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739071    5.934785   14.187419    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022639    8.154950   14.183242    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303543    5.912918   14.202809    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587448    8.156735   14.175704    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593702    6.660282   16.261638    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.301549    8.861952   16.281748    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.016908    6.663814   16.293952    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.305324    1.472431   14.190304    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588307    3.699584   14.181725    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177018    4.452938   16.234272    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591424    2.211059   16.349913    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.168121    5.932448   14.175228    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449169    8.151256   14.174042    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731944    8.890108   16.255565    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449102    6.676062   16.289073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.158795    8.883980   16.256218    ( 0.0000,  0.0000,  0.0000)
  48 H      0.388319    1.731596   19.834424    ( 0.0000,  0.0000,  0.0000)
  49 H      6.263229    2.972028   17.203076    ( 0.0000,  0.0000,  0.0000)
  50 H      6.685341    2.493369   20.056268    ( 0.0000,  0.0000,  0.0000)
  51 H      2.975888    4.642713   19.705486    ( 0.0000,  0.0000,  0.0000)
  52 H      4.113632    4.616820   18.593516    ( 0.0000,  0.0000,  0.0000)
  53 H      0.726965    3.802000   19.695014    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357730    4.705415   18.546841    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719843    1.530113   20.265689    ( 0.0000,  0.0000,  0.0000)
  56 H      4.650241    3.105556   20.283462    ( 0.0000,  0.0000,  0.0000)
  57 H      0.380505    6.012759   19.675714    ( 0.0000,  0.0000,  0.0000)
  58 H      7.397553    6.937151   18.577761    ( 0.0000,  0.0000,  0.0000)
  59 H      6.110145    6.780824   20.124439    ( 0.0000,  0.0000,  0.0000)
  60 H      3.012224    8.929877   19.674448    ( 0.0000,  0.0000,  0.0000)
  61 H      4.168251    8.905007   18.574901    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813962    8.285943   19.725987    ( 0.0000,  0.0000,  0.0000)
  63 H      1.295510    9.244405   18.579352    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640257    5.913019   20.094418    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642159    7.635833   20.086918    ( 0.0000,  0.0000,  0.0000)
  66 O      7.610061    2.577230   19.618393    ( 0.0000,  0.0000,  0.0000)
  67 O      3.991619    4.652110   19.591407    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350918    0.230167   19.574958    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157810    2.334916   20.656843    ( 0.0000,  0.0000,  0.0000)
  70 O      7.522632    6.880077   19.570706    ( 0.0000,  0.0000,  0.0000)
  71 O      4.035777    8.893904   19.578853    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308572    4.674269   19.546689    ( 0.0000,  0.0000,  0.0000)
  73 O      5.119831    6.771748   20.468469    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:31:11  -3.69   +inf  -270.421160    3             
iter:   2  12:31:29  -5.05  -3.42  -270.420194    2             
iter:   3  12:31:47  -4.36  -3.47  -270.418429    3             
iter:   4  12:32:06  -5.57  -3.55  -270.417134    2             
iter:   5  12:32:24  -5.85  -3.72  -270.416992    2             
iter:   6  12:32:42  -5.34  -3.78  -270.416838    2             
iter:   7  12:33:00  -6.27  -3.95  -270.416662    2             
iter:   8  12:33:18  -6.39  -4.13  -270.416612    2             
iter:   9  12:33:36  -7.43  -4.30  -270.416611    2             

Converged after 9 iterations.

Dipole moment: (41.584941, -8.162586, 0.108738) |e|*Ang

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

Kinetic:       -606.951545
Potential:     +454.302160
External:        +0.000000
XC:            -128.455797
Entropy (-ST):   -0.516552
Local:          +10.946848
--------------------------
Free energy:   -270.674887
Extrapolated:  -270.416611

Fermi level: -2.23731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49675    0.23262
  0   296     -2.45856    0.22534
  0   297     -2.32791    0.17804
  0   298     -2.00632    0.02258

  1   295     -2.56438    0.24085
  1   296     -2.51414    0.23523
  1   297     -2.40390    0.21026
  1   298     -2.34264    0.18535


No gap

Forces in eV/Ang:
  0 Cu    0.00133    0.00077    0.03781
  1 Cu   -0.00703   -0.00231    0.04327
  2 Cu   -0.00146   -0.00443    0.03769
  3 Cu    0.00430   -0.00128    0.02669
  4 Cu   -0.00831   -0.02099   -0.11468
  5 Cu   -0.00248    0.02659    0.03756
  6 Cu    0.00711   -0.02234   -0.06322
  7 Cu   -0.00965    0.00098   -0.07789
  8 Cu   -0.00313    0.00054    0.01589
  9 Cu   -0.00360   -0.00076    0.00340
 10 Cu    0.00109   -0.00186    0.00079
 11 Cu   -0.00768   -0.00164   -0.00007
 12 Cu   -0.00248    0.01860    0.00457
 13 Cu   -0.01477   -0.00265    0.00322
 14 Cu   -0.00776    0.00003    0.00891
 15 Cu   -0.01714   -0.00051   -0.00670
 16 Cu    0.00079    0.00285    0.04597
 17 Cu    0.01076    0.00009    0.03729
 18 Cu    0.00450   -0.00003    0.03558
 19 Cu   -0.00607   -0.00068    0.03868
 20 Cu   -0.00660   -0.03798   -0.03615
 21 Cu    0.00591    0.02374   -0.09196
 22 Cu   -0.01473    0.00985   -0.08311
 23 Cu   -0.00577    0.00305   -0.00018
 24 Cu   -0.00471   -0.00053   -0.00383
 25 Cu   -0.00439    0.00049    0.00338
 26 Cu    0.00063    0.00166    0.00303
 27 Cu    0.00004   -0.00716   -0.01860
 28 Cu    0.00730   -0.00869   -0.00611
 29 Cu    0.00224   -0.00620    0.00063
 30 Cu    0.00199    0.00097    0.04669
 31 Cu    0.00410   -0.00152    0.04622
 32 Cu    0.01234    0.01370   -0.08772
 33 Cu    0.00347   -0.02023   -0.08896
 34 Cu    0.00390   -0.00708   -0.00105
 35 Cu    0.00192   -0.00099    0.00056
 36 Cu    0.00388    0.00415   -0.00334
 37 Cu    0.01253   -0.00171   -0.00151
 38 Cu   -0.00356    0.00502    0.03782
 39 Cu   -0.00388    0.00535    0.05190
 40 Cu   -0.00483    0.00194   -0.10099
 41 Cu    0.01380   -0.00420   -0.08060
 42 Cu    0.01784    0.00816   -0.05970
 43 Cu   -0.00887    0.00558    0.00878
 44 Cu   -0.00427    0.00123   -0.00134
 45 Cu   -0.00554    0.00063    0.01608
 46 Cu   -0.01660   -0.01548   -0.00329
 47 Cu   -0.00875    0.01007   -0.01558
 48 H    -0.02783    0.06504   -0.02689
 49 H     0.01228   -0.01207    0.01504
 50 H     0.07052   -0.01583   -0.04920
 51 H    -0.11518   -0.01353   -0.01051
 52 H     0.03058   -0.01240    0.08010
 53 H    -0.04179   -0.11158    0.01706
 54 H    -0.00267    0.00246   -0.12261
 55 H     0.00218   -0.03975   -0.01480
 56 H    -0.01697    0.08555   -0.01538
 57 H    -0.10514    0.12281   -0.01912
 58 H    -0.05316   -0.00057   -0.23071
 59 H     0.03936   -0.01813    0.00957
 60 H     0.09267    0.01382   -0.02564
 61 H     0.01532    0.04029    0.23584
 62 H     0.05931    0.08903   -0.04039
 63 H    -0.01094    0.01047   -0.06656
 64 H    -0.06814   -0.07847   -0.04193
 65 H    -0.06300    0.04092    0.00272
 66 O    -0.01097   -0.12680    0.04884
 67 O     0.17549   -0.04994   -0.11864
 68 O     0.00035   -0.15275    0.13204
 69 O     0.05648   -0.01432    0.01084
 70 O     0.14939   -0.16308    0.25367
 71 O    -0.09410    0.01672   -0.29316
 72 O     0.04725    0.19859    0.14027
 73 O     0.08489    0.06975    0.11172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.147205    1.486060   14.203733    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.452034    3.695209   14.173757    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.747079    1.485142   14.197211    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.018825    3.702012   14.171937    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.295530    4.448961   16.315950    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.004333    2.210699   16.317609    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.711567    4.451863   16.247395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.444663    2.210380   16.275269    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.739591    5.934931   14.187112    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023291    8.155516   14.183020    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304044    5.913504   14.202693    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588775    8.156949   14.176076    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594765    6.660703   16.261672    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.302792    8.862116   16.282035    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.018122    6.664172   16.293075    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.306182    1.472125   14.189161    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589212    3.700078   14.181053    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.177927    4.453149   16.235038    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592120    2.211601   16.350180    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167881    5.932219   14.175528    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449197    8.150811   14.174026    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732226    8.890572   16.254775    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.449507    6.675807   16.288492    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.159461    8.884784   16.256536    ( 0.0000,  0.0000,  0.0000)
  48 H      0.384717    1.735142   19.833045    ( 0.0000,  0.0000,  0.0000)
  49 H      6.263662    2.972877   17.203809    ( 0.0000,  0.0000,  0.0000)
  50 H      6.682177    2.494402   20.056152    ( 0.0000,  0.0000,  0.0000)
  51 H      2.971829    4.643071   19.708314    ( 0.0000,  0.0000,  0.0000)
  52 H      4.106978    4.618569   18.593426    ( 0.0000,  0.0000,  0.0000)
  53 H      0.721754    3.804524   19.696197    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358044    4.704838   18.546777    ( 0.0000,  0.0000,  0.0000)
  55 H      4.719723    1.529361   20.263295    ( 0.0000,  0.0000,  0.0000)
  56 H      4.649272    3.104797   20.279476    ( 0.0000,  0.0000,  0.0000)
  57 H      0.379150    6.013659   19.676735    ( 0.0000,  0.0000,  0.0000)
  58 H      7.400112    6.938495   18.577606    ( 0.0000,  0.0000,  0.0000)
  59 H      6.113905    6.779852   20.121339    ( 0.0000,  0.0000,  0.0000)
  60 H      3.011045    8.929387   19.678531    ( 0.0000,  0.0000,  0.0000)
  61 H      4.160765    8.902235   18.577096    ( 0.0000,  0.0000,  0.0000)
  62 H      0.813184    8.290434   19.727987    ( 0.0000,  0.0000,  0.0000)
  63 H      1.295596    9.243264   18.578076    ( 0.0000,  0.0000,  0.0000)
  64 H      4.643924    5.913629   20.091648    ( 0.0000,  0.0000,  0.0000)
  65 H      4.641984    7.635346   20.084009    ( 0.0000,  0.0000,  0.0000)
  66 O      7.606540    2.578958   19.619159    ( 0.0000,  0.0000,  0.0000)
  67 O      3.990318    4.649549   19.590242    ( 0.0000,  0.0000,  0.0000)
  68 O      1.350305    0.229951   19.575769    ( 0.0000,  0.0000,  0.0000)
  69 O      5.157515    2.334308   20.654398    ( 0.0000,  0.0000,  0.0000)
  70 O      7.524388    6.877695   19.573356    ( 0.0000,  0.0000,  0.0000)
  71 O      4.031819    8.892080   19.576470    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308351    4.676924   19.548581    ( 0.0000,  0.0000,  0.0000)
  73 O      5.124778    6.773467   20.467628    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:34:08  -4.17   +inf  -270.421184    3             
iter:   2  12:34:26  -5.47  -3.58  -270.420485    3             
iter:   3  12:34:44  -5.50  -3.65  -270.420558    3             
iter:   4  12:35:02  -5.04  -3.58  -270.419371    3             
iter:   5  12:35:20  -5.80  -3.82  -270.419048    3             
iter:   6  12:35:39  -5.69  -4.03  -270.419137    2             
iter:   7  12:35:57  -6.31  -4.16  -270.419024    2             
iter:   8  12:36:15  -6.35  -4.31  -270.419018    2             
iter:   9  12:36:33  -6.76  -4.51  -270.418948    2             
iter:  10  12:36:51  -7.42  -4.62  -270.418952    2             

Converged after 10 iterations.

Dipole moment: (41.604095, -7.984872, 0.108382) |e|*Ang

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

Kinetic:       -606.906699
Potential:     +454.294278
External:        +0.000000
XC:            -128.501243
Entropy (-ST):   -0.516486
Local:          +10.952954
--------------------------
Free energy:   -270.677195
Extrapolated:  -270.418952

Fermi level: -2.23747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.49679    0.23261
  0   296     -2.45883    0.22537
  0   297     -2.32806    0.17804
  0   298     -2.00635    0.02255

  1   295     -2.56463    0.24086
  1   296     -2.51420    0.23522
  1   297     -2.40416    0.21029
  1   298     -2.34287    0.18539


No gap

Forces in eV/Ang:
  0 Cu    0.00157    0.00045    0.03781
  1 Cu   -0.00601   -0.00108    0.04318
  2 Cu   -0.00190   -0.00483    0.03821
  3 Cu    0.00411   -0.00065    0.02711
  4 Cu   -0.01024   -0.02092   -0.11776
  5 Cu   -0.00361    0.02696    0.04008
  6 Cu    0.00948   -0.02122   -0.06839
  7 Cu   -0.01001    0.00077   -0.08065
  8 Cu    0.00161   -0.00339    0.01082
  9 Cu   -0.00613    0.00180    0.00062
 10 Cu   -0.00227   -0.00362    0.00042
 11 Cu   -0.00815   -0.00066    0.00988
 12 Cu   -0.00767    0.01320    0.01165
 13 Cu   -0.01242   -0.01374    0.01225
 14 Cu   -0.00543    0.00123    0.00721
 15 Cu   -0.00823   -0.00735    0.00364
 16 Cu    0.00097    0.00298    0.04616
 17 Cu    0.01037   -0.00113    0.03808
 18 Cu    0.00524    0.00054    0.03526
 19 Cu   -0.00553   -0.00188    0.03869
 20 Cu   -0.00423   -0.03848   -0.03651
 21 Cu    0.00735    0.02530   -0.09587
 22 Cu   -0.01446    0.01118   -0.08579
 23 Cu   -0.00838    0.00260    0.00187
 24 Cu   -0.00584   -0.00247    0.00113
 25 Cu   -0.00552   -0.00092   -0.00013
 26 Cu   -0.00625    0.00092   -0.00055
 27 Cu   -0.00705    0.00091   -0.00217
 28 Cu   -0.00469   -0.00565    0.00327
 29 Cu   -0.00649    0.00374    0.01207
 30 Cu    0.00222    0.00100    0.04705
 31 Cu    0.00328   -0.00033    0.04684
 32 Cu    0.01438    0.01241   -0.08979
 33 Cu    0.00448   -0.01981   -0.09001
 34 Cu    0.00072   -0.00481    0.01074
 35 Cu   -0.00179   -0.00381    0.00384
 36 Cu    0.00319    0.00182    0.00443
 37 Cu    0.00174   -0.00928    0.00168
 38 Cu   -0.00449    0.00554    0.03853
 39 Cu   -0.00402    0.00424    0.05221
 40 Cu   -0.00593    0.00035   -0.10102
 41 Cu    0.01389   -0.00458   -0.08075
 42 Cu    0.01646    0.00791   -0.05912
 43 Cu   -0.00431    0.00594    0.00330
 44 Cu   -0.00247    0.00558   -0.00022
 45 Cu   -0.00256   -0.00229    0.00442
 46 Cu   -0.00743   -0.00175    0.00344
 47 Cu   -0.00319    0.00570   -0.00427
 48 H     0.00619    0.01254   -0.01400
 49 H     0.01097   -0.01251    0.00802
 50 H     0.03742   -0.01282   -0.03798
 51 H    -0.03625   -0.01543   -0.01632
 52 H     0.02214   -0.01218    0.01263
 53 H    -0.00859   -0.06972    0.01292
 54 H    -0.00101    0.00133   -0.05278
 55 H     0.00363   -0.04010   -0.01804
 56 H    -0.00812    0.06786   -0.01476
 57 H    -0.03740    0.02696   -0.00595
 58 H    -0.02815   -0.00676   -0.12277
 59 H     0.07610   -0.00410   -0.00242
 60 H     0.02665    0.01359   -0.02115
 61 H     0.01967    0.03413    0.06547
 62 H    -0.00275   -0.00140   -0.01837
 63 H    -0.00697   -0.00028    0.00074
 64 H    -0.03437   -0.03336   -0.00905
 65 H    -0.02945    0.02683    0.01347
 66 O    -0.00114   -0.03717    0.00731
 67 O     0.07788   -0.01157   -0.01689
 68 O     0.04404   -0.01459    0.02385
 69 O     0.01531   -0.00546    0.02760
 70 O     0.04295   -0.02075    0.09044
 71 O    -0.00654    0.01969   -0.07554
 72 O     0.02625    0.08035    0.05309
 73 O    -0.04268    0.01095    0.06974

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H O O       H |  
 |   H|O     HH    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     1.147699    1.484388   14.203736    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.449791    3.695812   14.173567    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.745405    1.484516   14.197282    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016322    3.702190   14.176462    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.292827    4.449299   16.320992    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.001391    2.208601   16.321940    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.708624    4.452463   16.248919    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443824    2.210723   16.276211    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737625    5.934736   14.188164    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020956    8.153980   14.183914    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302378    5.912028   14.203200    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.584881    8.156522   14.175435    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591168    6.659751   16.261792    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.298841    8.861403   16.281874    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.014565    6.663554   16.296408    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303822    1.472388   14.192501    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.586742    3.698612   14.182723    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.175530    4.452884   16.233835    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590636    2.209168   16.349118    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167988    5.933298   14.175295    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448831    8.152199   14.174345    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731091    8.889553   16.257530    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.447607    6.676197   16.290395    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.157286    8.883404   16.255455    ( 0.0000,  0.0000,  0.0000)
  48 H      0.392760    1.725451   19.834559    ( 0.0000,  0.0000,  0.0000)
  49 H      6.264418    2.968855   17.203663    ( 0.0000,  0.0000,  0.0000)
  50 H      6.693068    2.490058   20.052273    ( 0.0000,  0.0000,  0.0000)
  51 H      2.981076    4.641337   19.700317    ( 0.0000,  0.0000,  0.0000)
  52 H      4.127570    4.612700   18.596136    ( 0.0000,  0.0000,  0.0000)
  53 H      0.735033    3.794498   19.694350    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356458    4.707028   18.543585    ( 0.0000,  0.0000,  0.0000)
  55 H      4.721038    1.528501   20.267779    ( 0.0000,  0.0000,  0.0000)
  56 H      4.653563    3.111209   20.288979    ( 0.0000,  0.0000,  0.0000)
  57 H      0.377566    6.015090   19.673527    ( 0.0000,  0.0000,  0.0000)
  58 H      7.390595    6.934326   18.569258    ( 0.0000,  0.0000,  0.0000)
  59 H      6.108005    6.780778   20.130040    ( 0.0000,  0.0000,  0.0000)
  60 H      3.018837    8.933264   19.667035    ( 0.0000,  0.0000,  0.0000)
  61 H      4.182945    8.912862   18.579256    ( 0.0000,  0.0000,  0.0000)
  62 H      0.816835    8.285079   19.720467    ( 0.0000,  0.0000,  0.0000)
  63 H      1.294029    9.247178   18.580496    ( 0.0000,  0.0000,  0.0000)
  64 H      4.630272    5.909891   20.097025    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638823    7.637391   20.092305    ( 0.0000,  0.0000,  0.0000)
  66 O      7.615476    2.568973   19.618529    ( 0.0000,  0.0000,  0.0000)
  67 O      4.001955    4.654295   19.592498    ( 0.0000,  0.0000,  0.0000)
  68 O      1.352818    0.223076   19.577632    ( 0.0000,  0.0000,  0.0000)
  69 O      5.158515    2.335729   20.660941    ( 0.0000,  0.0000,  0.0000)
  70 O      7.522834    6.878954   19.572850    ( 0.0000,  0.0000,  0.0000)
  71 O      4.042935    8.898887   19.575846    ( 0.0000,  0.0000,  0.0000)
  72 O      1.308910    4.676878   19.547501    ( 0.0000,  0.0000,  0.0000)
  73 O      5.113482    6.771396   20.472982    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:37:23  -3.31   +inf  -270.428453    3             
iter:   2  12:37:41  -4.55  -3.19  -270.426852    2             
iter:   3  12:37:59  -5.25  -3.27  -270.424964    2             
iter:   4  12:38:17  -4.42  -3.35  -270.424470    3             
iter:   5  12:38:35  -5.37  -3.48  -270.422448    3             
iter:   6  12:38:53  -5.31  -3.67  -270.422328    3             
iter:   7  12:39:12  -5.78  -3.87  -270.422232    3             
iter:   8  12:39:30  -5.86  -4.01  -270.422055    2             
iter:   9  12:39:48  -6.05  -4.08  -270.422056    3             
iter:  10  12:40:06  -7.28  -4.36  -270.422060    2             
iter:  11  12:40:24  -6.68  -4.42  -270.422133    2             
iter:  12  12:40:42  -7.37  -4.36  -270.422090    2             
iter:  13  12:41:01  -7.54  -4.52  -270.422069    2             

Converged after 13 iterations.

Dipole moment: (41.523490, -8.814002, 0.093319) |e|*Ang

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

Kinetic:       -608.172485
Potential:     +455.281906
External:        +0.000000
XC:            -128.218291
Entropy (-ST):   -0.516694
Local:          +10.945148
--------------------------
Free energy:   -270.680416
Extrapolated:  -270.422069

Fermi level: -2.24878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50813    0.23261
  0   296     -2.47065    0.22548
  0   297     -2.33891    0.17780
  0   298     -2.01808    0.02264

  1   295     -2.57579    0.24085
  1   296     -2.52588    0.23527
  1   297     -2.41526    0.21022
  1   298     -2.35397    0.18528


No gap

Forces in eV/Ang:
  0 Cu    0.00146    0.00076    0.04031
  1 Cu   -0.00677   -0.00151    0.04665
  2 Cu   -0.00131   -0.00464    0.04050
  3 Cu    0.00475   -0.00091    0.02973
  4 Cu   -0.00832   -0.01961   -0.10957
  5 Cu   -0.00292    0.02738    0.03759
  6 Cu    0.00384   -0.02115   -0.05561
  7 Cu   -0.00939    0.00089   -0.07400
  8 Cu   -0.00983    0.00622    0.00943
  9 Cu   -0.00145   -0.00374    0.00263
 10 Cu    0.00362    0.00133    0.00517
 11 Cu   -0.00438   -0.00489   -0.00963
 12 Cu   -0.00480    0.00733    0.00514
 13 Cu   -0.01007   -0.00197    0.00761
 14 Cu   -0.00372   -0.00171    0.01489
 15 Cu   -0.01410   -0.00843    0.00075
 16 Cu    0.00048    0.00264    0.04968
 17 Cu    0.01068   -0.00048    0.04057
 18 Cu    0.00482    0.00010    0.03844
 19 Cu   -0.00621   -0.00126    0.04118
 20 Cu   -0.00841   -0.03991   -0.03571
 21 Cu    0.00466    0.02108   -0.08726
 22 Cu   -0.01480    0.00872   -0.07935
 23 Cu   -0.00424    0.00284    0.00088
 24 Cu   -0.00339    0.00147   -0.00198
 25 Cu   -0.00479    0.00024    0.00487
 26 Cu    0.00825    0.00083    0.00430
 27 Cu    0.00038    0.00082    0.00158
 28 Cu    0.00731   -0.01047    0.01095
 29 Cu    0.00336   -0.00225    0.00490
 30 Cu    0.00175    0.00115    0.04942
 31 Cu    0.00350   -0.00076    0.04968
 32 Cu    0.01087    0.01543   -0.08421
 33 Cu    0.00228   -0.02011   -0.08595
 34 Cu    0.00383   -0.00761   -0.01051
 35 Cu    0.00254    0.00359   -0.00361
 36 Cu    0.00127    0.00526    0.01224
 37 Cu    0.00668   -0.00127    0.00930
 38 Cu   -0.00350    0.00527    0.04127
 39 Cu   -0.00360    0.00464    0.05463
 40 Cu   -0.00542    0.00240   -0.09875
 41 Cu    0.01225   -0.00555   -0.07879
 42 Cu    0.01730    0.00807   -0.05900
 43 Cu   -0.01495    0.00277    0.00908
 44 Cu   -0.00815   -0.00584    0.00135
 45 Cu   -0.01066    0.00066    0.00377
 46 Cu   -0.01582   -0.00865   -0.00120
 47 Cu   -0.00572    0.00655    0.00262
 48 H    -0.00319   -0.00998    0.00313
 49 H     0.00836   -0.00725    0.01422
 50 H    -0.03889   -0.02751    0.01920
 51 H    -0.00318   -0.00514   -0.00950
 52 H     0.03767    0.00130    0.04415
 53 H    -0.01667   -0.00346    0.00794
 54 H    -0.00559   -0.00024    0.02486
 55 H     0.02785    0.06679    0.01415
 56 H     0.01197   -0.00637    0.00070
 57 H    -0.04993    0.02464    0.01135
 58 H     0.00234   -0.01963    0.17030
 59 H    -0.05425   -0.03376    0.02814
 60 H     0.10347    0.00979   -0.01601
 61 H     0.03365    0.03354    0.02708
 62 H    -0.06939   -0.11786    0.01852
 63 H     0.00259   -0.00535    0.03776
 64 H     0.00363   -0.01763   -0.03874
 65 H    -0.03450    0.01148   -0.00333
 66 O     0.08958   -0.00148   -0.04463
 67 O    -0.02585   -0.05363   -0.07692
 68 O     0.13146    0.11482   -0.06574
 69 O     0.01342   -0.03430   -0.04891
 70 O    -0.01635   -0.02117   -0.18939
 71 O    -0.15838    0.02400   -0.05436
 72 O     0.06676    0.03316   -0.01993
 73 O     0.13517    0.05076    0.05426

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.147371    1.482132   14.204593    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445952    3.696397   14.173604    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742814    1.483534   14.198046    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011748    3.702087   14.182754    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287770    4.450192   16.329604    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995613    2.205178   16.329582    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703234    4.453278   16.252994    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440977    2.210475   16.277706    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734142    5.934588   14.189975    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016744    8.151671   14.185326    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.299343    5.909697   14.204586    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579248    8.155899   14.175029    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585129    6.658274   16.262271    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292689    8.859483   16.282739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009069    6.662314   16.302252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300102    1.472063   14.196630    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582903    3.696571   14.184802    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.171402    4.452903   16.233037    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588817    2.204878   16.347770    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166785    5.935245   14.175831    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447450    8.153757   14.175177    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728111    8.888184   16.262640    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.442989    6.675997   16.293453    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153061    8.881832   16.253882    ( 0.0000,  0.0000,  0.0000)
  48 H      0.406458    1.703712   19.838028    ( 0.0000,  0.0000,  0.0000)
  49 H      6.266710    2.961234   17.205339    ( 0.0000,  0.0000,  0.0000)
  50 H      6.712716    2.480916   20.045914    ( 0.0000,  0.0000,  0.0000)
  51 H      2.999017    4.638631   19.685962    ( 0.0000,  0.0000,  0.0000)
  52 H      4.166176    4.603207   18.603257    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755661    3.778353   19.691761    ( 0.0000,  0.0000,  0.0000)
  54 H      1.352989    4.710813   18.540515    ( 0.0000,  0.0000,  0.0000)
  55 H      4.725488    1.532295   20.276662    ( 0.0000,  0.0000,  0.0000)
  56 H      4.663454    3.119688   20.306282    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369662    6.020501   19.668729    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374630    6.925843   18.568056    ( 0.0000,  0.0000,  0.0000)
  59 H      6.095843    6.778441   20.145022    ( 0.0000,  0.0000,  0.0000)
  60 H      3.043656    8.941061   19.646834    ( 0.0000,  0.0000,  0.0000)
  61 H      4.223822    8.933087   18.587613    ( 0.0000,  0.0000,  0.0000)
  62 H      0.818593    8.270256   19.708292    ( 0.0000,  0.0000,  0.0000)
  63 H      1.290992    9.253794   18.584473    ( 0.0000,  0.0000,  0.0000)
  64 H      4.608585    5.902889   20.102123    ( 0.0000,  0.0000,  0.0000)
  65 H      4.631199    7.640824   20.105630    ( 0.0000,  0.0000,  0.0000)
  66 O      7.631059    2.553826   19.615191    ( 0.0000,  0.0000,  0.0000)
  67 O      4.017576    4.657692   19.593745    ( 0.0000,  0.0000,  0.0000)
  68 O      1.366702    0.216756   19.578757    ( 0.0000,  0.0000,  0.0000)
  69 O      5.160868    2.337372   20.667008    ( 0.0000,  0.0000,  0.0000)
  70 O      7.521438    6.877508   19.558378    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047065    8.912129   19.569696    ( 0.0000,  0.0000,  0.0000)
  72 O      1.315847    4.680195   19.543444    ( 0.0000,  0.0000,  0.0000)
  73 O      5.098002    6.773016   20.487731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:41:32  -2.73   +inf  -270.527658    4             
iter:   2  12:41:50  -3.47  -2.64  -270.471624    3             
iter:   3  12:42:08  -4.15  -2.75  -270.430183    3             
iter:   4  12:42:27  -4.14  -2.98  -270.417432    3             
iter:   5  12:42:45  -4.36  -3.17  -270.411424    3             
iter:   6  12:43:03  -4.54  -3.26  -270.410649    3             
iter:   7  12:43:21  -4.56  -3.51  -270.411372    3             
iter:   8  12:43:39  -5.59  -3.50  -270.410250    2             
iter:   9  12:43:57  -4.96  -3.59  -270.408921    3             
iter:  10  12:44:16  -6.14  -3.91  -270.408848    2             
iter:  11  12:44:34  -6.36  -4.01  -270.408696    3             
iter:  12  12:44:52  -6.63  -4.21  -270.408750    2             
iter:  13  12:45:10  -6.59  -4.26  -270.408689    2             
iter:  14  12:45:28  -6.57  -4.32  -270.408741    2             
iter:  15  12:45:46  -7.50  -4.65  -270.408741    2             

Converged after 15 iterations.

Dipole moment: (41.163612, -10.428291, 0.099543) |e|*Ang

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

Kinetic:       -607.795250
Potential:     +455.024751
External:        +0.000000
XC:            -128.329489
Entropy (-ST):   -0.517096
Local:          +10.949794
--------------------------
Free energy:   -270.667289
Extrapolated:  -270.408741

Fermi level: -2.24397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50405    0.23273
  0   296     -2.46676    0.22568
  0   297     -2.33346    0.17747
  0   298     -2.01377    0.02274

  1   295     -2.57092    0.24084
  1   296     -2.52199    0.23540
  1   297     -2.41020    0.21014
  1   298     -2.34866    0.18504


No gap

Forces in eV/Ang:
  0 Cu    0.00236    0.00030    0.03634
  1 Cu   -0.00617   -0.00176    0.04415
  2 Cu   -0.00210   -0.00479    0.03643
  3 Cu    0.00483   -0.00091    0.02605
  4 Cu   -0.00513   -0.01780   -0.09908
  5 Cu   -0.00369    0.02774    0.03556
  6 Cu   -0.00370   -0.02037   -0.03940
  7 Cu   -0.00724    0.00085   -0.06564
  8 Cu   -0.02488    0.01855    0.00349
  9 Cu    0.00369   -0.00865    0.00890
 10 Cu    0.01044    0.00744    0.01308
 11 Cu    0.00671   -0.01116   -0.02506
 12 Cu   -0.00280   -0.02067   -0.00581
 13 Cu    0.00392    0.01523    0.00049
 14 Cu    0.00315   -0.01401    0.01056
 15 Cu   -0.01474   -0.00856   -0.00273
 16 Cu    0.00035    0.00281    0.04705
 17 Cu    0.00986    0.00017    0.03694
 18 Cu    0.00542    0.00008    0.03551
 19 Cu   -0.00556   -0.00076    0.03754
 20 Cu   -0.01345   -0.04261   -0.03373
 21 Cu    0.00304    0.01576   -0.07479
 22 Cu   -0.01731    0.00624   -0.07044
 23 Cu    0.00183   -0.00007    0.00040
 24 Cu    0.00306    0.00625   -0.00343
 25 Cu   -0.00607    0.00052    0.00609
 26 Cu    0.01984    0.00115    0.00760
 27 Cu    0.00547    0.00132   -0.01003
 28 Cu    0.01485   -0.00859    0.01493
 29 Cu    0.01069   -0.00581   -0.00879
 30 Cu    0.00172    0.00070    0.04587
 31 Cu    0.00297   -0.00109    0.04695
 32 Cu    0.00508    0.01861   -0.07674
 33 Cu   -0.00350   -0.02074   -0.08067
 34 Cu    0.00548   -0.00563   -0.02753
 35 Cu    0.00111    0.01082   -0.00528
 36 Cu   -0.00754   -0.00119    0.01176
 37 Cu   -0.00182    0.01423    0.01107
 38 Cu   -0.00384    0.00524    0.03759
 39 Cu   -0.00327    0.00496    0.05072
 40 Cu   -0.00784    0.00425   -0.09607
 41 Cu    0.01042   -0.00763   -0.07695
 42 Cu    0.01598    0.00918   -0.05736
 43 Cu   -0.02785   -0.00625    0.00885
 44 Cu   -0.01374   -0.01766    0.00411
 45 Cu   -0.01841    0.00546   -0.01379
 46 Cu   -0.01941   -0.00849   -0.01300
 47 Cu   -0.00719    0.00585    0.00538
 48 H    -0.09204    0.16325   -0.04481
 49 H    -0.00059    0.00633    0.01177
 50 H    -0.16338   -0.01119    0.09206
 51 H    -0.16030    0.00531   -0.00657
 52 H     0.02484    0.01715   -0.05225
 53 H     0.04962    0.22646   -0.02026
 54 H     0.01152    0.00800   -0.02517
 55 H    -0.07519    0.00732   -0.05746
 56 H    -0.05286   -0.00725   -0.05721
 57 H     0.07646   -0.15148   -0.00027
 58 H    -0.03353   -0.01110   -0.23185
 59 H    -0.22339   -0.01506    0.05408
 60 H    -0.58671    0.03057   -0.00114
 61 H     0.00494    0.03151   -0.26745
 62 H     0.15048    0.21716    0.00335
 63 H     0.04224    0.00806    0.03011
 64 H     0.13564    0.13174    0.00304
 65 H     0.00476   -0.01594   -0.01415
 66 O     0.34390   -0.13678   -0.03814
 67 O     0.05581   -0.03000    0.02218
 68 O    -0.20646   -0.23760   -0.05295
 69 O     0.21200    0.01138    0.04895
 70 O    -0.13812    0.16494    0.31681
 71 O     0.58849   -0.04768    0.26565
 72 O    -0.04556   -0.24212    0.07957
 73 O     0.20188   -0.11592   -0.08330

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H       OO       |  
 |    |         H   H  O |  
 |   H|    H OHO       H |  
 |   H|O     H     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     1.147616    1.483817   14.203952    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448820    3.695960   14.173576    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744749    1.484267   14.197475    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015165    3.702164   14.178053    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.291548    4.449525   16.323170    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.999929    2.207735   16.323873    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.707261    4.452669   16.249950    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.443104    2.210660   16.276589    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.736744    5.934698   14.188622    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019890    8.153396   14.184271    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.301611    5.911438   14.203551    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583456    8.156365   14.175332    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.589641    6.659377   16.261913    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297285    8.860918   16.282093    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.013175    6.663240   16.297886    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302881    1.472306   14.193545    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585771    3.698096   14.183249    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174486    4.452889   16.233633    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590176    2.208083   16.348777    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167684    5.933790   14.175431    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.448481    8.152593   14.174555    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730337    8.889207   16.258823    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.446439    6.676146   16.291169    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.156217    8.883006   16.255057    ( 0.0000,  0.0000,  0.0000)
  48 H      0.396225    1.719952   19.835437    ( 0.0000,  0.0000,  0.0000)
  49 H      6.264998    2.966928   17.204087    ( 0.0000,  0.0000,  0.0000)
  50 H      6.698038    2.487745   20.050664    ( 0.0000,  0.0000,  0.0000)
  51 H      2.985614    4.640653   19.696686    ( 0.0000,  0.0000,  0.0000)
  52 H      4.137335    4.610299   18.597937    ( 0.0000,  0.0000,  0.0000)
  53 H      0.740250    3.790415   19.693695    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355580    4.707986   18.542809    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722164    1.529461   20.270026    ( 0.0000,  0.0000,  0.0000)
  56 H      4.656065    3.113354   20.293355    ( 0.0000,  0.0000,  0.0000)
  57 H      0.375567    6.016459   19.672314    ( 0.0000,  0.0000,  0.0000)
  58 H      7.386557    6.932180   18.568954    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104929    6.780187   20.133829    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025114    8.935236   19.661926    ( 0.0000,  0.0000,  0.0000)
  61 H      4.193284    8.917978   18.581369    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817280    8.281330   19.717388    ( 0.0000,  0.0000,  0.0000)
  63 H      1.293261    9.248851   18.581502    ( 0.0000,  0.0000,  0.0000)
  64 H      4.624787    5.908120   20.098315    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636895    7.638259   20.095675    ( 0.0000,  0.0000,  0.0000)
  66 O      7.619418    2.565142   19.617685    ( 0.0000,  0.0000,  0.0000)
  67 O      4.005906    4.655154   19.592813    ( 0.0000,  0.0000,  0.0000)
  68 O      1.356329    0.221477   19.577917    ( 0.0000,  0.0000,  0.0000)
  69 O      5.159110    2.336144   20.662475    ( 0.0000,  0.0000,  0.0000)
  70 O      7.522481    6.878588   19.569189    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043980    8.902236   19.574290    ( 0.0000,  0.0000,  0.0000)
  72 O      1.310665    4.677717   19.546475    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109566    6.771806   20.476713    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:46:18  -2.96   +inf  -270.490084    4             
iter:   2  12:46:36  -3.68  -2.75  -270.463460    3             
iter:   3  12:46:54  -4.39  -2.86  -270.434410    3             
iter:   4  12:47:12  -4.36  -3.11  -270.427509    3             
iter:   5  12:47:31  -4.69  -3.29  -270.425175    3             
iter:   6  12:47:49  -4.82  -3.42  -270.424806    3             
iter:   7  12:48:07  -4.86  -3.66  -270.424293    3             
iter:   8  12:48:25  -5.92  -3.63  -270.423845    2             
iter:   9  12:48:43  -5.34  -3.75  -270.423731    3             
iter:  10  12:49:01  -6.55  -4.08  -270.423540    2             
iter:  11  12:49:20  -6.28  -4.27  -270.423717    2             
iter:  12  12:49:38  -6.44  -4.15  -270.423591    2             
iter:  13  12:49:56  -6.93  -4.46  -270.423611    2             
iter:  14  12:50:14  -7.00  -4.47  -270.423547    2             
iter:  15  12:50:32  -7.70  -4.85  -270.423547    2             

Converged after 15 iterations.

Dipole moment: (41.442436, -9.227240, 0.096000) |e|*Ang

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

Kinetic:       -607.753831
Potential:     +454.923171
External:        +0.000000
XC:            -128.280805
Entropy (-ST):   -0.516860
Local:          +10.946348
--------------------------
Free energy:   -270.681977
Extrapolated:  -270.423547

Fermi level: -2.24719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50681    0.23265
  0   296     -2.46932    0.22554
  0   297     -2.33720    0.17775
  0   298     -2.01647    0.02263

  1   295     -2.57418    0.24085
  1   296     -2.52449    0.23530
  1   297     -2.41352    0.21017
  1   298     -2.35217    0.18519


No gap

Forces in eV/Ang:
  0 Cu    0.00153    0.00045    0.03819
  1 Cu   -0.00677   -0.00161    0.04456
  2 Cu   -0.00146   -0.00458    0.03861
  3 Cu    0.00444   -0.00081    0.02756
  4 Cu   -0.00792   -0.01906   -0.10817
  5 Cu   -0.00377    0.02721    0.03610
  6 Cu    0.00250   -0.02127   -0.05263
  7 Cu   -0.00858    0.00071   -0.07280
  8 Cu   -0.01311    0.00846    0.00660
  9 Cu    0.00013   -0.00526    0.00162
 10 Cu    0.00560    0.00216    0.00775
 11 Cu   -0.00162   -0.00725   -0.01481
 12 Cu   -0.00495   -0.00286   -0.00073
 13 Cu   -0.00619    0.00333    0.00035
 14 Cu   -0.00216   -0.00630    0.01009
 15 Cu   -0.01357   -0.00991   -0.00375
 16 Cu    0.00076    0.00296    0.04718
 17 Cu    0.01052   -0.00046    0.03830
 18 Cu    0.00470    0.00016    0.03615
 19 Cu   -0.00594   -0.00117    0.03891
 20 Cu   -0.00929   -0.04038   -0.03596
 21 Cu    0.00408    0.02006   -0.08532
 22 Cu   -0.01487    0.00827   -0.07813
 23 Cu   -0.00294    0.00361   -0.00195
 24 Cu   -0.00205    0.00298   -0.00270
 25 Cu   -0.00504    0.00131    0.00289
 26 Cu    0.01155    0.00058    0.00360
 27 Cu    0.00190    0.00393   -0.00846
 28 Cu    0.00898   -0.01096    0.00815
 29 Cu    0.00346   -0.00014   -0.00049
 30 Cu    0.00187    0.00072    0.04749
 31 Cu    0.00385   -0.00075    0.04763
 32 Cu    0.00969    0.01604   -0.08355
 33 Cu    0.00060   -0.02036   -0.08605
 34 Cu    0.00348   -0.00782   -0.01581
 35 Cu    0.00231    0.00549   -0.00628
 36 Cu    0.00012    0.00196    0.00926
 37 Cu    0.00415    0.00243    0.00944
 38 Cu   -0.00361    0.00526    0.03901
 39 Cu   -0.00365    0.00462    0.05271
 40 Cu   -0.00621    0.00296   -0.09912
 41 Cu    0.01150   -0.00615   -0.07934
 42 Cu    0.01652    0.00860   -0.05975
 43 Cu   -0.01799    0.00172    0.00622
 44 Cu   -0.00939   -0.00884    0.00145
 45 Cu   -0.01357    0.00092   -0.01015
 46 Cu   -0.01500   -0.00545   -0.00668
 47 Cu   -0.00491    0.00660    0.00057
 48 H    -0.02853    0.03701   -0.00950
 49 H     0.00647   -0.00371    0.01315
 50 H    -0.07156   -0.02240    0.03816
 51 H    -0.04571   -0.00166   -0.00454
 52 H     0.02979    0.00715    0.01627
 53 H    -0.00131    0.05546    0.00106
 54 H    -0.00045    0.00052    0.01187
 55 H     0.00179    0.05064   -0.00545
 56 H    -0.00587   -0.00678   -0.01665
 57 H    -0.01818   -0.01789    0.00886
 58 H    -0.00320   -0.01534    0.07168
 59 H    -0.09664   -0.02862    0.03304
 60 H    -0.06274    0.01377   -0.00640
 61 H     0.02014    0.02986   -0.05176
 62 H    -0.01422   -0.02963    0.01557
 63 H     0.01194   -0.00227    0.03333
 64 H     0.03997    0.02279   -0.02845
 65 H    -0.02285    0.00252   -0.00718
 66 O     0.15034   -0.03029   -0.04003
 67 O    -0.00009   -0.04598   -0.04788
 68 O     0.03652    0.02781   -0.06139
 69 O     0.05940   -0.02034   -0.01661
 70 O    -0.04957    0.02303   -0.05912
 71 O     0.02353    0.00792    0.02895
 72 O     0.04031   -0.04265    0.00720
 73 O     0.15872    0.01438    0.02104

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H OHO       H |  
 |   H|O     H     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     1.146366    1.484239   14.204923    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.448248    3.695557   14.173728    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744890    1.484250   14.198292    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014322    3.701466   14.177564    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.290306    4.449598   16.324277    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.998380    2.207331   16.325004    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.706260    4.452181   16.251440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.441303    2.209523   16.276472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735919    5.935058   14.188644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019109    8.153357   14.184199    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300714    5.911280   14.203953    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583727    8.156366   14.175647    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588971    6.659603   16.261031    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297241    8.859589   16.282995    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012691    6.663203   16.298757    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302781    1.471420   14.192772    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585509    3.698259   14.182939    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174094    4.453060   16.234458    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590376    2.207583   16.349500    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.165809    5.934284   14.176105    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.447400    8.152064   14.174789    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.728665    8.889097   16.258591    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444405    6.675604   16.290997    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.155228    8.883573   16.254731    ( 0.0000,  0.0000,  0.0000)
  48 H      0.397432    1.717054   19.835648    ( 0.0000,  0.0000,  0.0000)
  49 H      6.265961    2.965500   17.205649    ( 0.0000,  0.0000,  0.0000)
  50 H      6.701416    2.485514   20.050552    ( 0.0000,  0.0000,  0.0000)
  51 H      2.985532    4.639899   19.693390    ( 0.0000,  0.0000,  0.0000)
  52 H      4.145094    4.609689   18.597914    ( 0.0000,  0.0000,  0.0000)
  53 H      0.742413    3.791901   19.693565    ( 0.0000,  0.0000,  0.0000)
  54 H      1.354982    4.708460   18.542926    ( 0.0000,  0.0000,  0.0000)
  55 H      4.722707    1.533092   20.270280    ( 0.0000,  0.0000,  0.0000)
  56 H      4.657525    3.113340   20.294802    ( 0.0000,  0.0000,  0.0000)
  57 H      0.371989    6.016884   19.671847    ( 0.0000,  0.0000,  0.0000)
  58 H      7.383696    6.929860   18.568954    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099876    6.777443   20.136670    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023803    8.937545   19.658263    ( 0.0000,  0.0000,  0.0000)
  61 H      4.200349    8.923447   18.580114    ( 0.0000,  0.0000,  0.0000)
  62 H      0.817937    8.279564   19.715884    ( 0.0000,  0.0000,  0.0000)
  63 H      1.293636    9.249508   18.581509    ( 0.0000,  0.0000,  0.0000)
  64 H      4.627336    5.910461   20.097061    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635367    7.637981   20.097735    ( 0.0000,  0.0000,  0.0000)
  66 O      7.625111    2.563128   19.615592    ( 0.0000,  0.0000,  0.0000)
  67 O      4.006188    4.651747   19.592434    ( 0.0000,  0.0000,  0.0000)
  68 O      1.360960    0.219419   19.577176    ( 0.0000,  0.0000,  0.0000)
  69 O      5.164632    2.337063   20.662055    ( 0.0000,  0.0000,  0.0000)
  70 O      7.521308    6.879282   19.568160    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045710    8.904547   19.574080    ( 0.0000,  0.0000,  0.0000)
  72 O      1.316521    4.675947   19.547129    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110538    6.773038   20.482568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:51:04  -4.09   +inf  -270.428099    3             
iter:   2  12:51:22  -5.31  -3.51  -270.427499    2             
iter:   3  12:51:40  -5.76  -3.59  -270.426943    2             
iter:   4  12:51:58  -4.98  -3.65  -270.426930    3             
iter:   5  12:52:16  -5.63  -3.84  -270.426315    2             
iter:   6  12:52:34  -5.93  -4.06  -270.426359    2             
iter:   7  12:52:52  -6.12  -4.22  -270.426231    2             
iter:   8  12:53:11  -6.75  -4.34  -270.426210    2             
iter:   9  12:53:29  -6.69  -4.47  -270.426225    2             
iter:  10  12:53:47  -7.45  -4.70  -270.426241    2             

Converged after 10 iterations.

Dipole moment: (41.134883, -9.583880, 0.096490) |e|*Ang

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

Kinetic:       -608.180364
Potential:     +455.235412
External:        +0.000000
XC:            -128.174091
Entropy (-ST):   -0.516908
Local:          +10.951256
--------------------------
Free energy:   -270.684695
Extrapolated:  -270.426241

Fermi level: -2.24656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50643    0.23269
  0   296     -2.46896    0.22560
  0   297     -2.33636    0.17764
  0   298     -2.01588    0.02264

  1   295     -2.57365    0.24085
  1   296     -2.52394    0.23531
  1   297     -2.41288    0.21017
  1   298     -2.35141    0.18512


No gap

Forces in eV/Ang:
  0 Cu    0.00127    0.00031    0.03891
  1 Cu   -0.00665   -0.00247    0.04476
  2 Cu   -0.00168   -0.00491    0.03918
  3 Cu    0.00404   -0.00171    0.02821
  4 Cu   -0.01002   -0.02095   -0.10755
  5 Cu   -0.00440    0.02709    0.04007
  6 Cu    0.00265   -0.02168   -0.05348
  7 Cu   -0.01035   -0.00055   -0.07288
  8 Cu   -0.00763    0.00632   -0.00263
  9 Cu    0.00153   -0.00003    0.00527
 10 Cu    0.00164   -0.00069    0.00308
 11 Cu    0.00156   -0.00290   -0.00383
 12 Cu   -0.00282   -0.01113   -0.00100
 13 Cu    0.00662    0.00489   -0.00001
 14 Cu    0.00142   -0.00446    0.00176
 15 Cu   -0.00533   -0.00254   -0.00278
 16 Cu    0.00120    0.00326    0.04747
 17 Cu    0.01063    0.00056    0.03898
 18 Cu    0.00446    0.00039    0.03665
 19 Cu   -0.00563   -0.00018    0.03921
 20 Cu   -0.00928   -0.03981   -0.03455
 21 Cu    0.00348    0.02138   -0.08381
 22 Cu   -0.01527    0.00960   -0.07827
 23 Cu   -0.00220   -0.00198    0.00407
 24 Cu    0.00024    0.00251    0.00125
 25 Cu   -0.00878    0.00045    0.00157
 26 Cu    0.00241    0.00229   -0.00137
 27 Cu   -0.00221   -0.00165    0.00191
 28 Cu    0.00098   -0.00156    0.00435
 29 Cu   -0.00012   -0.00269   -0.00439
 30 Cu    0.00242    0.00040    0.04800
 31 Cu    0.00413   -0.00179    0.04809
 32 Cu    0.01144    0.01463   -0.08408
 33 Cu    0.00117   -0.02192   -0.08545
 34 Cu    0.00053   -0.00335   -0.00412
 35 Cu   -0.00224    0.00422    0.00124
 36 Cu   -0.00538   -0.00097    0.00540
 37 Cu   -0.00926    0.00734    0.00715
 38 Cu   -0.00376    0.00539    0.03948
 39 Cu   -0.00406    0.00552    0.05312
 40 Cu   -0.00622    0.00336   -0.10000
 41 Cu    0.01046   -0.00508   -0.07884
 42 Cu    0.01476    0.00963   -0.05646
 43 Cu   -0.00844   -0.00621   -0.00030
 44 Cu   -0.00316   -0.00386   -0.00162
 45 Cu   -0.00464   -0.00139   -0.00187
 46 Cu   -0.00655   -0.00529   -0.00639
 47 Cu   -0.00517    0.00169    0.00296
 48 H     0.01225    0.01747   -0.00625
 49 H     0.00084   -0.00114    0.00665
 50 H     0.00335   -0.00279   -0.01069
 51 H    -0.05199   -0.00803   -0.01930
 52 H     0.01049   -0.00151    0.03998
 53 H     0.01917    0.02854    0.01038
 54 H     0.00934    0.00355    0.02249
 55 H     0.01422    0.01985   -0.00037
 56 H     0.02203   -0.00136   -0.00095
 57 H     0.00277   -0.01609    0.01518
 58 H    -0.00891   -0.00786    0.03613
 59 H     0.00467    0.00851    0.01296
 60 H     0.01190    0.00654   -0.02233
 61 H     0.00445    0.02782    0.01941
 62 H     0.02598    0.01141    0.00858
 63 H     0.01782    0.00050    0.02638
 64 H     0.02783    0.02448    0.01371
 65 H    -0.00046    0.01728   -0.00104
 66 O     0.02397   -0.01936    0.01359
 67 O     0.05147   -0.00193   -0.05899
 68 O    -0.01734   -0.02321   -0.04649
 69 O     0.02033    0.00052   -0.03420
 70 O    -0.03622    0.01450   -0.03400
 71 O    -0.04461   -0.01677   -0.02595
 72 O    -0.02360    0.00626   -0.01946
 73 O    -0.00875   -0.03618   -0.00392

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.144238    1.485136   14.205580    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447341    3.695273   14.174476    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744894    1.484026   14.199460    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013123    3.700376   14.177554    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288108    4.448369   16.326280    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996936    2.207055   16.327002    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704778    4.451190   16.253413    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438540    2.208095   16.276199    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734318    5.935153   14.189357    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017857    8.153292   14.184408    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.298307    5.910877   14.204567    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583492    8.156566   14.175632    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587287    6.659510   16.260320    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296583    8.857847   16.284388    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011360    6.662760   16.299821    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302295    1.470144   14.192218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584439    3.698628   14.183192    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172540    4.452992   16.235662    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588997    2.207572   16.350932    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162784    5.934259   14.176695    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445766    8.151367   14.174875    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726037    8.888508   16.258576    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.441047    6.674502   16.290386    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153116    8.884056   16.254471    ( 0.0000,  0.0000,  0.0000)
  48 H      0.402762    1.712224   19.835930    ( 0.0000,  0.0000,  0.0000)
  49 H      6.267409    2.962955   17.208171    ( 0.0000,  0.0000,  0.0000)
  50 H      6.709784    2.481639   20.047344    ( 0.0000,  0.0000,  0.0000)
  51 H      2.982452    4.637585   19.685411    ( 0.0000,  0.0000,  0.0000)
  52 H      4.158871    4.607547   18.599931    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749678    3.794564   19.694485    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355348    4.709766   18.542712    ( 0.0000,  0.0000,  0.0000)
  55 H      4.724061    1.536940   20.269936    ( 0.0000,  0.0000,  0.0000)
  56 H      4.661155    3.116677   20.296711    ( 0.0000,  0.0000,  0.0000)
  57 H      0.367578    6.016052   19.672700    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377299    6.925731   18.570098    ( 0.0000,  0.0000,  0.0000)
  59 H      6.093666    6.775935   20.142810    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025832    8.941419   19.649066    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212927    8.934962   18.579158    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822214    8.277261   19.713905    ( 0.0000,  0.0000,  0.0000)
  63 H      1.296063    9.250899   18.582823    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631061    5.915340   20.098537    ( 0.0000,  0.0000,  0.0000)
  65 H      4.633207    7.640823   20.101208    ( 0.0000,  0.0000,  0.0000)
  66 O      7.633125    2.558563   19.614809    ( 0.0000,  0.0000,  0.0000)
  67 O      4.013539    4.648966   19.589149    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364380    0.214026   19.573557    ( 0.0000,  0.0000,  0.0000)
  69 O      5.175455    2.338779   20.661453    ( 0.0000,  0.0000,  0.0000)
  70 O      7.516888    6.881460   19.563999    ( 0.0000,  0.0000,  0.0000)
  71 O      4.043705    8.906711   19.573200    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320005    4.675336   19.547814    ( 0.0000,  0.0000,  0.0000)
  73 O      5.107510    6.768324   20.490061    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:54:18  -3.57   +inf  -270.435579    3             
iter:   2  12:54:37  -4.56  -3.14  -270.430028    3             
iter:   3  12:54:55  -5.13  -3.23  -270.427276    3             
iter:   4  12:55:13  -4.65  -3.37  -270.425130    3             
iter:   5  12:55:31  -5.17  -3.55  -270.423520    3             
iter:   6  12:55:49  -5.33  -3.72  -270.423349    3             
iter:   7  12:56:08  -5.50  -3.93  -270.423650    2             
iter:   8  12:56:26  -6.14  -3.99  -270.423397    2             
iter:   9  12:56:44  -5.80  -4.05  -270.423157    2             
iter:  10  12:57:02  -7.09  -4.24  -270.423173    2             
iter:  11  12:57:20  -6.96  -4.37  -270.423139    2             
iter:  12  12:57:38  -7.52  -4.63  -270.423135    2             

Converged after 12 iterations.

Dipole moment: (40.813849, -10.040888, 0.102252) |e|*Ang

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

Kinetic:       -607.920768
Potential:     +455.007383
External:        +0.000000
XC:            -128.210630
Entropy (-ST):   -0.517030
Local:          +10.959395
--------------------------
Free energy:   -270.681650
Extrapolated:  -270.423135

Fermi level: -2.24173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50235    0.23281
  0   296     -2.46416    0.22560
  0   297     -2.33128    0.17751
  0   298     -2.01099    0.02263

  1   295     -2.56898    0.24087
  1   296     -2.51925    0.23533
  1   297     -2.40812    0.21019
  1   298     -2.34623    0.18495


No gap

Forces in eV/Ang:
  0 Cu    0.00178    0.00046    0.03830
  1 Cu   -0.00628   -0.00134    0.04420
  2 Cu   -0.00213   -0.00456    0.03893
  3 Cu    0.00412   -0.00046    0.02790
  4 Cu   -0.01152   -0.02103   -0.10633
  5 Cu   -0.00582    0.02837    0.04504
  6 Cu    0.00294   -0.02111   -0.05328
  7 Cu   -0.01113    0.00014   -0.07290
  8 Cu   -0.00097    0.00225   -0.00769
  9 Cu   -0.00122    0.00250    0.00296
 10 Cu   -0.00626   -0.00087   -0.00337
 11 Cu    0.00393    0.00144   -0.00045
 12 Cu    0.00349   -0.00815   -0.00735
 13 Cu    0.00925   -0.00142   -0.00349
 14 Cu   -0.00245   -0.00234   -0.01302
 15 Cu   -0.00067    0.00081   -0.00098
 16 Cu    0.00132    0.00286    0.04712
 17 Cu    0.01022   -0.00057    0.03885
 18 Cu    0.00489   -0.00015    0.03588
 19 Cu   -0.00522   -0.00133    0.03850
 20 Cu   -0.00876   -0.04089   -0.03211
 21 Cu    0.00243    0.02016   -0.08226
 22 Cu   -0.01731    0.00916   -0.07683
 23 Cu   -0.00405   -0.00641    0.00251
 24 Cu    0.00308    0.00035    0.00059
 25 Cu   -0.00287    0.00008   -0.00100
 26 Cu   -0.00269   -0.00070   -0.00226
 27 Cu   -0.00244   -0.00582   -0.00118
 28 Cu   -0.00370    0.00650   -0.00203
 29 Cu   -0.00266   -0.00390   -0.00949
 30 Cu    0.00243    0.00065    0.04767
 31 Cu    0.00365   -0.00036    0.04819
 32 Cu    0.01196    0.01498   -0.08449
 33 Cu   -0.00025   -0.02064   -0.08310
 34 Cu    0.00045    0.00333    0.00210
 35 Cu   -0.00338    0.00219    0.00157
 36 Cu   -0.00848   -0.00324   -0.00138
 37 Cu   -0.00587    0.00228    0.00067
 38 Cu   -0.00426    0.00509    0.03938
 39 Cu   -0.00409    0.00453    0.05272
 40 Cu   -0.00772    0.00172   -0.09936
 41 Cu    0.00938   -0.00631   -0.07766
 42 Cu    0.01220    0.00918   -0.05193
 43 Cu   -0.00089   -0.00978   -0.00664
 44 Cu   -0.00290    0.00097   -0.00239
 45 Cu   -0.00079   -0.00231   -0.00004
 46 Cu   -0.00218    0.00011   -0.00703
 47 Cu   -0.00366   -0.00318   -0.00388
 48 H     0.03285    0.00189   -0.00155
 49 H    -0.00731    0.00370    0.00362
 50 H    -0.03799    0.00208    0.00232
 51 H     0.24839   -0.01038   -0.05029
 52 H     0.01925   -0.01693   -0.11310
 53 H    -0.01891   -0.06232    0.02423
 54 H     0.00893    0.00361    0.03879
 55 H     0.07813    0.07684    0.05447
 56 H     0.11753   -0.08722    0.05439
 57 H    -0.05022    0.08774   -0.00504
 58 H    -0.03401    0.00672   -0.14963
 59 H     0.06584    0.01035   -0.00155
 60 H    -0.13541   -0.00677   -0.00993
 61 H    -0.02899    0.01309    0.10900
 62 H    -0.02559   -0.05971   -0.00449
 63 H    -0.00589    0.00081   -0.11348
 64 H    -0.06940   -0.14023   -0.03941
 65 H     0.04127   -0.09383    0.04776
 66 O     0.06682    0.01104   -0.01099
 67 O    -0.32854   -0.00497    0.14469
 68 O     0.04436    0.08410    0.11772
 69 O    -0.18469    0.01609   -0.14668
 70 O     0.06555   -0.12584    0.20761
 71 O     0.20935   -0.03845   -0.09431
 72 O     0.02758    0.11982   -0.05972
 73 O    -0.01970    0.34120    0.00131

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H OHO       H |  
 |   H|O     H     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     1.145737    1.484504   14.205117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447980    3.695473   14.173949    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744892    1.484184   14.198637    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013968    3.701144   14.177561    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.289657    4.449235   16.324869    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997953    2.207250   16.325594    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.705822    4.451889   16.252023    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.440487    2.209101   16.276391    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735446    5.935086   14.188855    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018739    8.153338   14.184260    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.300003    5.911161   14.204135    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583658    8.156425   14.175643    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.588474    6.659575   16.260820    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.297047    8.859074   16.283406    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.012298    6.663072   16.299071    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302638    1.471043   14.192608    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585193    3.698368   14.183014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.173635    4.453040   16.234813    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.589969    2.207579   16.349923    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164916    5.934276   14.176279    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.446918    8.151858   14.174814    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.727889    8.888923   16.258587    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443413    6.675278   16.290816    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.154604    8.883715   16.254654    ( 0.0000,  0.0000,  0.0000)
  48 H      0.399007    1.715628   19.835731    ( 0.0000,  0.0000,  0.0000)
  49 H      6.266389    2.964748   17.206394    ( 0.0000,  0.0000,  0.0000)
  50 H      6.703888    2.484370   20.049604    ( 0.0000,  0.0000,  0.0000)
  51 H      2.984622    4.639216   19.691033    ( 0.0000,  0.0000,  0.0000)
  52 H      4.149163    4.609056   18.598510    ( 0.0000,  0.0000,  0.0000)
  53 H      0.744559    3.792688   19.693837    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355090    4.708846   18.542863    ( 0.0000,  0.0000,  0.0000)
  55 H      4.723107    1.534229   20.270178    ( 0.0000,  0.0000,  0.0000)
  56 H      4.658597    3.114326   20.295366    ( 0.0000,  0.0000,  0.0000)
  57 H      0.370686    6.016638   19.672099    ( 0.0000,  0.0000,  0.0000)
  58 H      7.381807    6.928640   18.569292    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098041    6.776997   20.138484    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024402    8.938690   19.655547    ( 0.0000,  0.0000,  0.0000)
  61 H      4.204064    8.926848   18.579832    ( 0.0000,  0.0000,  0.0000)
  62 H      0.819201    8.278884   19.715299    ( 0.0000,  0.0000,  0.0000)
  63 H      1.294353    9.249919   18.581897    ( 0.0000,  0.0000,  0.0000)
  64 H      4.628436    5.911902   20.097497    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634729    7.638820   20.098761    ( 0.0000,  0.0000,  0.0000)
  66 O      7.627478    2.561780   19.615361    ( 0.0000,  0.0000,  0.0000)
  67 O      4.008359    4.650926   19.591463    ( 0.0000,  0.0000,  0.0000)
  68 O      1.361970    0.217826   19.576107    ( 0.0000,  0.0000,  0.0000)
  69 O      5.167829    2.337570   20.661878    ( 0.0000,  0.0000,  0.0000)
  70 O      7.520002    6.879925   19.566931    ( 0.0000,  0.0000,  0.0000)
  71 O      4.045118    8.905186   19.573820    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317550    4.675767   19.547331    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109643    6.771645   20.484781    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  12:58:10  -3.90   +inf  -270.430813    2             
iter:   2  12:58:28  -5.09  -3.40  -270.429398    3             
iter:   3  12:58:46  -5.50  -3.46  -270.428501    2             
iter:   4  12:59:04  -4.93  -3.54  -270.427704    3             
iter:   5  12:59:22  -5.50  -3.71  -270.426987    3             
iter:   6  12:59:41  -5.59  -3.94  -270.426975    2             
iter:   7  12:59:59  -6.14  -4.09  -270.426883    2             
iter:   8  13:00:17  -6.26  -4.20  -270.426787    2             
iter:   9  13:00:35  -6.56  -4.34  -270.426806    2             
iter:  10  13:00:53  -8.00  -4.58  -270.426792    2             

Converged after 10 iterations.

Dipole moment: (41.043239, -9.720367, 0.099398) |e|*Ang

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

Kinetic:       -608.121810
Potential:     +455.194522
External:        +0.000000
XC:            -128.182493
Entropy (-ST):   -0.516974
Local:          +10.941476
--------------------------
Free energy:   -270.685279
Extrapolated:  -270.426792

Fermi level: -2.24461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50472    0.23273
  0   296     -2.46700    0.22559
  0   297     -2.33430    0.17758
  0   298     -2.01382    0.02262

  1   295     -2.57174    0.24086
  1   296     -2.52203    0.23532
  1   297     -2.41085    0.21014
  1   298     -2.34929    0.18504


No gap

Forces in eV/Ang:
  0 Cu    0.00154    0.00037    0.03683
  1 Cu   -0.00629   -0.00161    0.04313
  2 Cu   -0.00204   -0.00456    0.03761
  3 Cu    0.00387   -0.00064    0.02654
  4 Cu   -0.00981   -0.02048   -0.10831
  5 Cu   -0.00552    0.02767    0.04075
  6 Cu    0.00306   -0.02135   -0.05365
  7 Cu   -0.00969    0.00052   -0.07307
  8 Cu   -0.00768    0.00502   -0.00249
  9 Cu   -0.00164   -0.00034    0.00498
 10 Cu   -0.00144   -0.00006    0.00175
 11 Cu    0.00219   -0.00238   -0.00543
 12 Cu   -0.00301   -0.00935   -0.00154
 13 Cu    0.00462    0.00216    0.00149
 14 Cu   -0.00220   -0.00390   -0.00254
 15 Cu   -0.00485    0.00003   -0.00105
 16 Cu    0.00140    0.00293    0.04609
 17 Cu    0.01052   -0.00042    0.03743
 18 Cu    0.00456    0.00003    0.03472
 19 Cu   -0.00540   -0.00115    0.03749
 20 Cu   -0.00830   -0.04027   -0.03392
 21 Cu    0.00383    0.02022   -0.08442
 22 Cu   -0.01611    0.00894   -0.07809
 23 Cu   -0.00435   -0.00239    0.00333
 24 Cu    0.00112    0.00166    0.00066
 25 Cu   -0.00525    0.00024    0.00051
 26 Cu    0.00280    0.00080   -0.00064
 27 Cu   -0.00202   -0.00343    0.00068
 28 Cu   -0.00194    0.00060    0.00081
 29 Cu   -0.00367   -0.00452   -0.00652
 30 Cu    0.00249    0.00072    0.04634
 31 Cu    0.00393   -0.00067    0.04685
 32 Cu    0.01127    0.01526   -0.08378
 33 Cu   -0.00053   -0.02105   -0.08526
 34 Cu    0.00191   -0.00180   -0.00469
 35 Cu   -0.00181    0.00363    0.00064
 36 Cu   -0.00372   -0.00180    0.00201
 37 Cu   -0.00766    0.00623    0.00476
 38 Cu   -0.00404    0.00511    0.03820
 39 Cu   -0.00421    0.00465    0.05155
 40 Cu   -0.00756    0.00242   -0.09951
 41 Cu    0.01011   -0.00574   -0.07912
 42 Cu    0.01323    0.00900   -0.05590
 43 Cu   -0.00885   -0.00577   -0.00056
 44 Cu   -0.00660   -0.00320   -0.00073
 45 Cu   -0.00465   -0.00161   -0.00608
 46 Cu   -0.00555   -0.00562   -0.00902
 47 Cu   -0.00379    0.00030    0.00145
 48 H     0.01398    0.01813   -0.00607
 49 H    -0.00118    0.00087    0.00462
 50 H    -0.01851    0.00227   -0.00477
 51 H     0.03939   -0.00775   -0.02431
 52 H     0.00164   -0.00366   -0.00481
 53 H     0.00371    0.00094    0.01271
 54 H     0.00754    0.00041    0.02652
 55 H     0.03329    0.02924    0.01520
 56 H     0.04963   -0.02635    0.01246
 57 H    -0.01065    0.01540    0.00778
 58 H    -0.00955    0.00001   -0.01728
 59 H     0.02718    0.00808    0.00357
 60 H    -0.03189    0.00061   -0.01330
 61 H    -0.01863    0.01323    0.04515
 62 H     0.00769   -0.00601    0.00386
 63 H     0.00937   -0.00235   -0.01556
 64 H     0.00201   -0.02954   -0.00259
 65 H     0.01515   -0.01611    0.01006
 66 O     0.02845   -0.01446    0.00664
 67 O    -0.02431   -0.01357   -0.01264
 68 O     0.01249    0.00423   -0.01301
 69 O    -0.02770    0.00529   -0.06224
 70 O    -0.01556   -0.03590    0.02508
 71 O     0.03378    0.00399   -0.04294
 72 O    -0.00556    0.01745   -0.02685
 73 O     0.00499    0.05088    0.00015

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H OHO       H |  
 |   H|O      H    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     1.144055    1.485588   14.205323    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.447197    3.695487   14.175002    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744899    1.484171   14.199475    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013461    3.700340   14.177597    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.288321    4.447693   16.326528    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997919    2.207255   16.327550    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704938    4.451032   16.252959    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438803    2.208441   16.276430    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733859    5.935014   14.189747    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.018080    8.153449   14.184491    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297843    5.910914   14.204523    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583628    8.156748   14.175440    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587267    6.659269   16.260429    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296639    8.858100   16.284235    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.011050    6.662459   16.299297    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302624    1.470273   14.192307    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.584351    3.698985   14.183668    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172623    4.452953   16.236040    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588666    2.208274   16.351411    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.162273    5.933819   14.176590    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.445365    8.151414   14.174773    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.726028    8.888344   16.258048    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.440920    6.674241   16.289833    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.153162    8.883993   16.254769    ( 0.0000,  0.0000,  0.0000)
  48 H      0.403283    1.713999   19.834152    ( 0.0000,  0.0000,  0.0000)
  49 H      6.268194    2.962854   17.208497    ( 0.0000,  0.0000,  0.0000)
  50 H      6.705571    2.481029   20.044587    ( 0.0000,  0.0000,  0.0000)
  51 H      2.987842    4.635667   19.684657    ( 0.0000,  0.0000,  0.0000)
  52 H      4.156145    4.606260   18.596193    ( 0.0000,  0.0000,  0.0000)
  53 H      0.747526    3.793708   19.697074    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355007    4.710391   18.545274    ( 0.0000,  0.0000,  0.0000)
  55 H      4.726200    1.537133   20.267231    ( 0.0000,  0.0000,  0.0000)
  56 H      4.664709    3.116026   20.293067    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366578    6.016829   19.674040    ( 0.0000,  0.0000,  0.0000)
  58 H      7.377056    6.925630   18.567057    ( 0.0000,  0.0000,  0.0000)
  59 H      6.098992    6.777828   20.141170    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022933    8.941798   19.649668    ( 0.0000,  0.0000,  0.0000)
  61 H      4.207728    8.936542   18.580404    ( 0.0000,  0.0000,  0.0000)
  62 H      0.821432    8.277116   19.716068    ( 0.0000,  0.0000,  0.0000)
  63 H      1.296831    9.250263   18.581345    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632557    5.911782   20.098152    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636245    7.639295   20.101737    ( 0.0000,  0.0000,  0.0000)
  66 O      7.633668    2.559332   19.613739    ( 0.0000,  0.0000,  0.0000)
  67 O      4.010508    4.647586   19.589644    ( 0.0000,  0.0000,  0.0000)
  68 O      1.364566    0.216433   19.574821    ( 0.0000,  0.0000,  0.0000)
  69 O      5.172414    2.338432   20.655981    ( 0.0000,  0.0000,  0.0000)
  70 O      7.515702    6.879154   19.564834    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046155    8.907222   19.571267    ( 0.0000,  0.0000,  0.0000)
  72 O      1.317948    4.678908   19.548370    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110806    6.772438   20.489175    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:01:25  -3.96   +inf  -270.439213    3             
iter:   2  13:01:43  -4.44  -3.14  -270.434533    3             
iter:   3  13:02:01  -5.27  -3.25  -270.429186    2             
iter:   4  13:02:19  -5.43  -3.61  -270.428555    3             
iter:   5  13:02:37  -5.59  -3.79  -270.428134    3             
iter:   6  13:02:55  -6.09  -3.87  -270.428069    2             
iter:   7  13:03:14  -5.79  -4.09  -270.428249    2             
iter:   8  13:03:32  -6.96  -4.19  -270.428187    2             
iter:   9  13:03:50  -6.40  -4.24  -270.428053    2             
iter:  10  13:04:08  -7.55  -4.60  -270.428062    2             

Converged after 10 iterations.

Dipole moment: (40.801264, -10.143989, 0.100757) |e|*Ang

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

Kinetic:       -608.000598
Potential:     +455.078982
External:        +0.000000
XC:            -128.202713
Entropy (-ST):   -0.516993
Local:          +10.954763
--------------------------
Free energy:   -270.686559
Extrapolated:  -270.428062

Fermi level: -2.24264

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50278    0.23274
  0   296     -2.46531    0.22565
  0   297     -2.33202    0.17742
  0   298     -2.01204    0.02266

  1   295     -2.56999    0.24088
  1   296     -2.52021    0.23534
  1   297     -2.40908    0.21021
  1   298     -2.34737    0.18507


No gap

Forces in eV/Ang:
  0 Cu    0.00192    0.00043    0.03896
  1 Cu   -0.00659   -0.00149    0.04533
  2 Cu   -0.00191   -0.00489    0.03943
  3 Cu    0.00455   -0.00063    0.02848
  4 Cu   -0.01125   -0.02035   -0.10458
  5 Cu   -0.00506    0.02831    0.04491
  6 Cu    0.00279   -0.02093   -0.05212
  7 Cu   -0.01113    0.00024   -0.07218
  8 Cu    0.00080    0.00035   -0.00196
  9 Cu    0.00004    0.00074    0.00040
 10 Cu   -0.00506   -0.00015   -0.00066
 11 Cu    0.00213    0.00134   -0.00095
 12 Cu    0.00155   -0.00076   -0.00483
 13 Cu   -0.00121   -0.00513   -0.00231
 14 Cu   -0.00091   -0.00592    0.00100
 15 Cu    0.00143   -0.00026    0.00758
 16 Cu    0.00078    0.00284    0.04836
 17 Cu    0.01027   -0.00020    0.03958
 18 Cu    0.00510   -0.00011    0.03693
 19 Cu   -0.00564   -0.00103    0.03948
 20 Cu   -0.00957   -0.04093   -0.03177
 21 Cu    0.00148    0.02032   -0.08105
 22 Cu   -0.01830    0.00884   -0.07640
 23 Cu   -0.00179   -0.00519   -0.00248
 24 Cu    0.00160   -0.00053    0.00084
 25 Cu   -0.00069    0.00002    0.00029
 26 Cu   -0.00315   -0.00262    0.00082
 27 Cu   -0.00405   -0.00489    0.00405
 28 Cu   -0.00411    0.00754    0.00255
 29 Cu   -0.00036   -0.00366   -0.00249
 30 Cu    0.00210    0.00068    0.04852
 31 Cu    0.00352   -0.00070    0.04892
 32 Cu    0.01128    0.01510   -0.08502
 33 Cu   -0.00030   -0.01964   -0.08222
 34 Cu   -0.00174    0.00400    0.00360
 35 Cu   -0.00375    0.00094    0.00099
 36 Cu   -0.00745   -0.00562    0.00490
 37 Cu    0.00308   -0.00408    0.00284
 38 Cu   -0.00395    0.00512    0.04006
 39 Cu   -0.00373    0.00487    0.05339
 40 Cu   -0.00733    0.00103   -0.09909
 41 Cu    0.00991   -0.00657   -0.07619
 42 Cu    0.01293    0.00918   -0.05112
 43 Cu    0.00004   -0.00690   -0.00465
 44 Cu   -0.00102    0.00093   -0.00163
 45 Cu    0.00012    0.00299    0.00230
 46 Cu   -0.00130    0.00033   -0.00071
 47 Cu   -0.00363    0.00123    0.00410
 48 H     0.05030   -0.03455    0.01117
 49 H    -0.00866    0.00380    0.00770
 50 H     0.06526    0.00616   -0.03733
 51 H     0.00107    0.00008   -0.01368
 52 H     0.00440   -0.00548    0.03323
 53 H     0.02114    0.01837   -0.00009
 54 H     0.00540    0.00654   -0.02364
 55 H    -0.00730   -0.03317   -0.01755
 56 H     0.01750    0.01710   -0.01080
 57 H    -0.00573    0.01048   -0.00564
 58 H    -0.01348   -0.00613   -0.01642
 59 H     0.03260    0.01918    0.00419
 60 H     0.03424   -0.00853   -0.01097
 61 H     0.01283    0.01546   -0.03771
 62 H     0.02590    0.01887   -0.01884
 63 H    -0.00018   -0.00961   -0.03527
 64 H    -0.00653    0.00565    0.01858
 65 H     0.01287   -0.02587    0.00495
 66 O    -0.07019    0.05143    0.03721
 67 O     0.00852    0.01578   -0.05326
 68 O    -0.00911   -0.02128    0.03448
 69 O     0.03619    0.01882    0.03114
 70 O     0.00654   -0.00871    0.04841
 71 O    -0.05066   -0.02254    0.06646
 72 O    -0.01676   -0.01262    0.03412
 73 O    -0.03027    0.03313   -0.03354

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|    H  HO       H |  
 |   H|O      H    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     1.141467    1.487009   14.205459    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445685    3.695452   14.176367    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744184    1.484097   14.200735    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012545    3.699162   14.177820    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285947    4.445585   16.329069    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996766    2.206266   16.330713    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702894    4.449180   16.254585    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436105    2.207351   16.277252    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731070    5.934395   14.190823    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016922    8.153260   14.184904    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294446    5.910226   14.205275    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582884    8.156755   14.175128    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584622    6.658098   16.260000    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295082    8.857027   16.285677    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008624    6.660930   16.299795    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302101    1.469476   14.192394    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582377    3.699750   14.184779    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169991    4.452184   16.237826    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586911    2.208426   16.353948    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158202    5.932673   14.176537    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442709    8.150858   14.174576    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722912    8.887597   16.257524    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436654    6.672742   16.288385    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150242    8.884213   16.255014    ( 0.0000,  0.0000,  0.0000)
  48 H      0.415365    1.709730   19.833760    ( 0.0000,  0.0000,  0.0000)
  49 H      6.269010    2.960435   17.211762    ( 0.0000,  0.0000,  0.0000)
  50 H      6.713947    2.476546   20.036501    ( 0.0000,  0.0000,  0.0000)
  51 H      2.992527    4.630893   19.672166    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170685    4.601524   18.597903    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755739    3.794105   19.700607    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355817    4.712796   18.546374    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731014    1.540606   20.265182    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676148    3.119641   20.293094    ( 0.0000,  0.0000,  0.0000)
  57 H      0.360820    6.017528   19.675864    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367453    6.920185   18.563581    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099273    6.779967   20.148442    ( 0.0000,  0.0000,  0.0000)
  60 H      3.021924    8.945231   19.637431    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218709    8.953003   18.578129    ( 0.0000,  0.0000,  0.0000)
  62 H      0.827373    8.272180   19.713773    ( 0.0000,  0.0000,  0.0000)
  63 H      1.300509    9.250265   18.578066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634279    5.909305   20.100713    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637893    7.637930   20.108037    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644696    2.557504   19.613938    ( 0.0000,  0.0000,  0.0000)
  67 O      4.015401    4.644302   19.579846    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370240    0.213225   19.573628    ( 0.0000,  0.0000,  0.0000)
  69 O      5.181308    2.341208   20.650874    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509476    6.878727   19.564886    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047099    8.909494   19.573180    ( 0.0000,  0.0000,  0.0000)
  72 O      1.320758    4.681252   19.550746    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110589    6.780282   20.495325    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:04:40  -3.44   +inf  -270.431704    3             
iter:   2  13:04:58  -4.77  -3.22  -270.429143    3             
iter:   3  13:05:16  -4.81  -3.35  -270.428185    3             
iter:   4  13:05:34  -4.78  -3.31  -270.426526    3             
iter:   5  13:05:52  -5.20  -3.47  -270.424455    3             
iter:   6  13:06:11  -5.27  -3.72  -270.424506    2             
iter:   7  13:06:29  -5.66  -3.90  -270.424451    3             
iter:   8  13:06:47  -6.39  -4.05  -270.424269    2             
iter:   9  13:07:05  -5.86  -4.16  -270.424171    2             
iter:  10  13:07:23  -6.90  -4.38  -270.424171    2             
iter:  11  13:07:41  -6.93  -4.42  -270.424190    2             
iter:  12  13:07:59  -7.26  -4.56  -270.424166    2             
iter:  13  13:08:18  -7.68  -4.72  -270.424161    2             

Converged after 13 iterations.

Dipole moment: (40.366936, -10.740287, 0.099565) |e|*Ang

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

Kinetic:       -608.480296
Potential:     +455.463015
External:        +0.000000
XC:            -128.098737
Entropy (-ST):   -0.517158
Local:          +10.950437
--------------------------
Free energy:   -270.682740
Extrapolated:  -270.424161

Fermi level: -2.24386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50449    0.23282
  0   296     -2.46699    0.22576
  0   297     -2.33291    0.17725
  0   298     -2.01334    0.02267

  1   295     -2.57152    0.24090
  1   296     -2.52164    0.23537
  1   297     -2.41002    0.21011
  1   298     -2.34824    0.18489


No gap

Forces in eV/Ang:
  0 Cu    0.00185    0.00023    0.03835
  1 Cu   -0.00677   -0.00174    0.04498
  2 Cu   -0.00177   -0.00513    0.03824
  3 Cu    0.00454   -0.00085    0.02840
  4 Cu   -0.01338   -0.02055   -0.09990
  5 Cu   -0.00515    0.02977    0.04864
  6 Cu    0.00213   -0.02109   -0.05038
  7 Cu   -0.01305    0.00087   -0.06922
  8 Cu    0.00980   -0.00657   -0.00003
  9 Cu    0.00023   -0.00086   -0.00780
 10 Cu   -0.00852   -0.00216   -0.00543
 11 Cu   -0.00212    0.00359   -0.00067
 12 Cu    0.00068    0.00883   -0.01046
 13 Cu   -0.00367   -0.01244   -0.00791
 14 Cu   -0.00232    0.00119   -0.01416
 15 Cu    0.00633   -0.00374    0.00176
 16 Cu    0.00105    0.00314    0.04774
 17 Cu    0.01031   -0.00012    0.03859
 18 Cu    0.00495    0.00009    0.03677
 19 Cu   -0.00558   -0.00082    0.03852
 20 Cu   -0.01156   -0.04176   -0.03040
 21 Cu   -0.00183    0.01948   -0.07818
 22 Cu   -0.02204    0.00752   -0.07689
 23 Cu    0.00081   -0.00319   -0.00682
 24 Cu   -0.00205   -0.00180    0.00399
 25 Cu    0.00352    0.00234   -0.00275
 26 Cu   -0.00920   -0.00531    0.00627
 27 Cu   -0.00783    0.00158    0.00658
 28 Cu   -0.00867    0.00490   -0.00511
 29 Cu   -0.00184    0.00158   -0.00757
 30 Cu    0.00219    0.00029    0.04735
 31 Cu    0.00376   -0.00071    0.04813
 32 Cu    0.01081    0.01554   -0.08643
 33 Cu   -0.00107   -0.01741   -0.07916
 34 Cu   -0.00684    0.00621    0.00798
 35 Cu   -0.00294   -0.00478   -0.00450
 36 Cu   -0.00442   -0.00244   -0.00519
 37 Cu    0.00547   -0.01561   -0.00628
 38 Cu   -0.00392    0.00531    0.03970
 39 Cu   -0.00382    0.00512    0.05267
 40 Cu   -0.00794   -0.00055   -0.10158
 41 Cu    0.00938   -0.00741   -0.07353
 42 Cu    0.01144    0.00798   -0.04783
 43 Cu    0.01015   -0.00349   -0.00610
 44 Cu    0.00587    0.00458    0.00284
 45 Cu    0.00457   -0.00309    0.00511
 46 Cu    0.00626    0.00834   -0.00210
 47 Cu   -0.00109   -0.00551   -0.00208
 48 H    -0.00583    0.04411   -0.00474
 49 H    -0.01715    0.00740    0.00946
 50 H     0.05223    0.01015   -0.01066
 51 H    -0.00442    0.01117   -0.01199
 52 H     0.04876   -0.01719   -0.33311
 53 H     0.00471    0.00617   -0.00671
 54 H    -0.00388    0.00501    0.01907
 55 H    -0.02402   -0.03692   -0.01680
 56 H    -0.03982    0.07287   -0.05049
 57 H     0.00142    0.00978   -0.00805
 58 H     0.00535   -0.00593    0.10862
 59 H     0.04156    0.05701   -0.00985
 60 H     0.06796   -0.01756    0.02909
 61 H    -0.01612   -0.01341    0.19862
 62 H     0.03872    0.05892   -0.03277
 63 H    -0.00322   -0.02925    0.05219
 64 H     0.05613    0.18694    0.08528
 65 H    -0.05487    0.11646   -0.07656
 66 O     0.00237   -0.03059    0.02747
 67 O    -0.01552    0.06144    0.38260
 68 O    -0.04859   -0.03679   -0.05856
 69 O     0.08687   -0.06013    0.06583
 70 O     0.01223   -0.01912   -0.06488
 71 O    -0.03180    0.05351   -0.21722
 72 O     0.01183    0.00033   -0.01902
 73 O    -0.05405   -0.40499   -0.03051

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H OHO       H |  
 |   H|O      H    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     1.143480    1.485903   14.205353    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446861    3.695480   14.175305    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744740    1.484155   14.199755    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013257    3.700078   14.177647    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287794    4.447225   16.327093    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.997663    2.207036   16.328253    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.704484    4.450621   16.253320    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.438204    2.208199   16.276612    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733240    5.934877   14.189986    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017823    8.153407   14.184583    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.297089    5.910761   14.204690    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583463    8.156750   14.175371    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.586680    6.659009   16.260334    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.296293    8.857862   16.284555    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.010511    6.662119   16.299408    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302508    1.470096   14.192326    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583912    3.699155   14.183915    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.172039    4.452782   16.236437    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588276    2.208308   16.351975    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161369    5.933564   14.176578    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.444775    8.151291   14.174729    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.725336    8.888178   16.257932    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.439973    6.673908   16.289511    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.152514    8.884042   16.254823    ( 0.0000,  0.0000,  0.0000)
  48 H      0.405966    1.713051   19.834065    ( 0.0000,  0.0000,  0.0000)
  49 H      6.268375    2.962317   17.209222    ( 0.0000,  0.0000,  0.0000)
  50 H      6.707431    2.480034   20.042791    ( 0.0000,  0.0000,  0.0000)
  51 H      2.988883    4.634607   19.681883    ( 0.0000,  0.0000,  0.0000)
  52 H      4.159374    4.605208   18.596573    ( 0.0000,  0.0000,  0.0000)
  53 H      0.749350    3.793796   19.697859    ( 0.0000,  0.0000,  0.0000)
  54 H      1.355187    4.710925   18.545518    ( 0.0000,  0.0000,  0.0000)
  55 H      4.727269    1.537904   20.266776    ( 0.0000,  0.0000,  0.0000)
  56 H      4.667250    3.116829   20.293073    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365299    6.016984   19.674445    ( 0.0000,  0.0000,  0.0000)
  58 H      7.374923    6.924421   18.566285    ( 0.0000,  0.0000,  0.0000)
  59 H      6.099054    6.778303   20.142785    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022709    8.942560   19.646951    ( 0.0000,  0.0000,  0.0000)
  61 H      4.210167    8.940198   18.579899    ( 0.0000,  0.0000,  0.0000)
  62 H      0.822751    8.276020   19.715558    ( 0.0000,  0.0000,  0.0000)
  63 H      1.297648    9.250264   18.580616    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632940    5.911232   20.098721    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636611    7.638992   20.103136    ( 0.0000,  0.0000,  0.0000)
  66 O      7.636117    2.558926   19.613784    ( 0.0000,  0.0000,  0.0000)
  67 O      4.011595    4.646857   19.587468    ( 0.0000,  0.0000,  0.0000)
  68 O      1.365826    0.215721   19.574556    ( 0.0000,  0.0000,  0.0000)
  69 O      5.174389    2.339049   20.654847    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514320    6.879059   19.564846    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046365    8.907727   19.571692    ( 0.0000,  0.0000,  0.0000)
  72 O      1.318572    4.679429   19.548898    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110757    6.774180   20.490541    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:08:49  -3.67   +inf  -270.432833    3             
iter:   2  13:09:07  -5.03  -3.39  -270.431393    3             
iter:   3  13:09:25  -5.02  -3.44  -270.430792    3             
iter:   4  13:09:44  -4.94  -3.41  -270.429791    2             
iter:   5  13:10:02  -5.36  -3.63  -270.428614    3             
iter:   6  13:10:20  -5.48  -3.86  -270.428656    2             
iter:   7  13:10:38  -6.05  -4.00  -270.428459    2             
iter:   8  13:10:56  -6.52  -4.17  -270.428395    2             
iter:   9  13:11:14  -6.38  -4.29  -270.428407    2             
iter:  10  13:11:32  -7.31  -4.49  -270.428405    2             
iter:  11  13:11:51  -7.35  -4.55  -270.428416    2             
iter:  12  13:12:09  -7.50  -4.61  -270.428389    2             

Converged after 12 iterations.

Dipole moment: (40.709915, -10.279828, 0.101449) |e|*Ang

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

Kinetic:       -608.153927
Potential:     +455.208637
External:        +0.000000
XC:            -128.175202
Entropy (-ST):   -0.517066
Local:          +10.950635
--------------------------
Free energy:   -270.686923
Extrapolated:  -270.428389

Fermi level: -2.24299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50324    0.23276
  0   296     -2.46578    0.22568
  0   297     -2.33229    0.17738
  0   298     -2.01231    0.02264

  1   295     -2.57044    0.24089
  1   296     -2.52061    0.23534
  1   297     -2.40918    0.21012
  1   298     -2.34756    0.18499


No gap

Forces in eV/Ang:
  0 Cu    0.00190    0.00033    0.03681
  1 Cu   -0.00689   -0.00202    0.04245
  2 Cu   -0.00166   -0.00494    0.03725
  3 Cu    0.00484   -0.00102    0.02594
  4 Cu   -0.01177   -0.02100   -0.10475
  5 Cu   -0.00497    0.02792    0.04401
  6 Cu    0.00231   -0.02148   -0.05300
  7 Cu   -0.01187   -0.00038   -0.07295
  8 Cu    0.00234    0.00045   -0.00295
  9 Cu    0.00129    0.00035    0.00172
 10 Cu   -0.00545    0.00159   -0.00216
 11 Cu    0.00010    0.00174    0.00328
 12 Cu    0.00083    0.00162   -0.00776
 13 Cu   -0.00158   -0.00348   -0.00679
 14 Cu   -0.00241   -0.00318   -0.00847
 15 Cu    0.00120    0.00321    0.00299
 16 Cu    0.00057    0.00293    0.04553
 17 Cu    0.01030    0.00028    0.03743
 18 Cu    0.00504   -0.00012    0.03418
 19 Cu   -0.00588   -0.00064    0.03731
 20 Cu   -0.01033   -0.04048   -0.03300
 21 Cu    0.00044    0.02083   -0.08156
 22 Cu   -0.01928    0.00937   -0.07809
 23 Cu   -0.00089   -0.00669   -0.00160
 24 Cu    0.00029   -0.00121   -0.00132
 25 Cu   -0.00199   -0.00118   -0.00005
 26 Cu   -0.00528   -0.00296   -0.00153
 27 Cu   -0.00603   -0.00762    0.00876
 28 Cu   -0.00630    0.00506    0.00079
 29 Cu   -0.00282   -0.00574   -0.00329
 30 Cu    0.00192    0.00057    0.04614
 31 Cu    0.00359   -0.00113    0.04602
 32 Cu    0.01126    0.01444   -0.08663
 33 Cu   -0.00023   -0.01970   -0.08300
 34 Cu   -0.00377    0.00574    0.00338
 35 Cu   -0.00484   -0.00054    0.00198
 36 Cu   -0.00618   -0.00477    0.00359
 37 Cu    0.00254   -0.00163    0.00006
 38 Cu   -0.00359    0.00516    0.03727
 39 Cu   -0.00349    0.00529    0.05126
 40 Cu   -0.00739    0.00135   -0.10164
 41 Cu    0.00986   -0.00613   -0.07744
 42 Cu    0.01268    0.00948   -0.05200
 43 Cu    0.00211   -0.00722   -0.00528
 44 Cu    0.00049    0.00140   -0.00413
 45 Cu    0.00064   -0.00033    0.00273
 46 Cu    0.00123   -0.00239    0.00197
 47 Cu   -0.00289   -0.00086    0.00293
 48 H     0.03112   -0.01400    0.00801
 49 H    -0.01036    0.00538    0.00753
 50 H     0.05748    0.01035   -0.02719
 51 H    -0.00405    0.00448   -0.00705
 52 H     0.00465   -0.00576   -0.04526
 53 H     0.01443    0.01472   -0.00430
 54 H     0.00360    0.00432   -0.01573
 55 H    -0.01473   -0.03727   -0.01763
 56 H    -0.00288    0.02789   -0.02026
 57 H    -0.00111    0.00986   -0.00739
 58 H    -0.00368   -0.00413    0.01239
 59 H     0.03526    0.02697   -0.00187
 60 H     0.04147   -0.01068    0.00404
 61 H     0.00243    0.00001    0.01570
 62 H     0.02646    0.03080   -0.02115
 63 H    -0.00266   -0.01388   -0.01482
 64 H     0.00631    0.04748    0.03398
 65 H     0.00010    0.00323   -0.01406
 66 O    -0.05142    0.02810    0.02816
 67 O     0.00413    0.01800    0.04425
 68 O    -0.00887   -0.02626    0.01456
 69 O     0.04785    0.00054    0.02612
 70 O     0.00261   -0.02136    0.02824
 71 O    -0.03699    0.01150   -0.00295
 72 O    -0.00826   -0.00847    0.01972
 73 O    -0.03657   -0.06053   -0.02466

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H OHO       H |  
 |   H|O      H    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     1.142889    1.486352   14.205116    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446551    3.695391   14.175733    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.744025    1.484322   14.199895    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013070    3.699860   14.177735    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.287196    4.446933   16.326902    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996970    2.206335   16.328395    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.703613    4.449778   16.252854    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.437518    2.208183   16.277092    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732396    5.934093   14.190038    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017592    8.153208   14.184489    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.296108    5.910427   14.204905    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582920    8.156373   14.175140    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.585503    6.657898   16.260881    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.295320    8.857948   16.284954    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.009574    6.661048   16.299090    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302087    1.470395   14.192478    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582969    3.699320   14.184288    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.170799    4.452105   16.237060    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.588091    2.208183   16.352831    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160369    5.932588   14.176052    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443960    8.151174   14.174269    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.724496    8.887922   16.257743    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.438895    6.673228   16.289107    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.151453    8.883953   16.255122    ( 0.0000,  0.0000,  0.0000)
  48 H      0.411376    1.713754   19.834693    ( 0.0000,  0.0000,  0.0000)
  49 H      6.266972    2.962599   17.210404    ( 0.0000,  0.0000,  0.0000)
  50 H      6.711941    2.480118   20.040516    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989278    4.634087   19.677816    ( 0.0000,  0.0000,  0.0000)
  52 H      4.163554    4.603867   18.594277    ( 0.0000,  0.0000,  0.0000)
  53 H      0.752257    3.793995   19.698127    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356098    4.711436   18.545591    ( 0.0000,  0.0000,  0.0000)
  55 H      4.728422    1.537523   20.267011    ( 0.0000,  0.0000,  0.0000)
  56 H      4.670926    3.118787   20.293198    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364688    6.016897   19.674555    ( 0.0000,  0.0000,  0.0000)
  58 H      7.372185    6.922765   18.567884    ( 0.0000,  0.0000,  0.0000)
  59 H      6.100597    6.780693   20.145328    ( 0.0000,  0.0000,  0.0000)
  60 H      3.022941    8.941893   19.643926    ( 0.0000,  0.0000,  0.0000)
  61 H      4.213059    8.943817   18.581277    ( 0.0000,  0.0000,  0.0000)
  62 H      0.825950    8.275060   19.713205    ( 0.0000,  0.0000,  0.0000)
  63 H      1.298584    9.248887   18.579262    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632464    5.912184   20.101516    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636397    7.638837   20.103600    ( 0.0000,  0.0000,  0.0000)
  66 O      7.640592    2.559111   19.615588    ( 0.0000,  0.0000,  0.0000)
  67 O      4.012485    4.646986   19.586452    ( 0.0000,  0.0000,  0.0000)
  68 O      1.368250    0.214268   19.572885    ( 0.0000,  0.0000,  0.0000)
  69 O      5.178233    2.339193   20.654440    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512711    6.878405   19.566413    ( 0.0000,  0.0000,  0.0000)
  71 O      4.046424    8.909778   19.571094    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321088    4.679056   19.548950    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110406    6.774558   20.491271    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:12:40  -4.43   +inf  -270.430545    2             
iter:   2  13:12:58  -5.53  -3.64  -270.429887    2             
iter:   3  13:13:17  -6.18  -3.71  -270.429694    2             
iter:   4  13:13:35  -5.38  -3.85  -270.429471    2             
iter:   5  13:13:53  -6.19  -4.01  -270.429288    2             
iter:   6  13:14:11  -6.37  -4.22  -270.429284    2             
iter:   7  13:14:29  -6.56  -4.35  -270.429274    2             
iter:   8  13:14:47  -7.33  -4.57  -270.429275    2             
iter:   9  13:15:06  -7.13  -4.65  -270.429247    2             
iter:  10  13:15:24  -7.97  -4.76  -270.429259    2             

Converged after 10 iterations.

Dipole moment: (40.544324, -10.518141, 0.099365) |e|*Ang

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

Kinetic:       -608.186068
Potential:     +455.234870
External:        +0.000000
XC:            -128.173771
Entropy (-ST):   -0.517070
Local:          +10.954245
--------------------------
Free energy:   -270.687794
Extrapolated:  -270.429259

Fermi level: -2.24377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50418    0.23278
  0   296     -2.46668    0.22571
  0   297     -2.33304    0.17736
  0   298     -2.01325    0.02267

  1   295     -2.57136    0.24090
  1   296     -2.52149    0.23536
  1   297     -2.41001    0.21014
  1   298     -2.34823    0.18494


No gap

Forces in eV/Ang:
  0 Cu    0.00172    0.00045    0.03890
  1 Cu   -0.00692   -0.00131    0.04542
  2 Cu   -0.00164   -0.00494    0.03899
  3 Cu    0.00469   -0.00048    0.02869
  4 Cu   -0.01211   -0.01990   -0.10246
  5 Cu   -0.00472    0.02934    0.04532
  6 Cu    0.00203   -0.02058   -0.05177
  7 Cu   -0.01233    0.00085   -0.07021
  8 Cu    0.00325   -0.00321    0.00153
  9 Cu   -0.00162   -0.00077   -0.00368
 10 Cu   -0.00411   -0.00197   -0.00214
 11 Cu   -0.00173    0.00109   -0.00149
 12 Cu   -0.00074   -0.00319   -0.00337
 13 Cu    0.00147   -0.00293   -0.00356
 14 Cu   -0.00082   -0.00110   -0.00069
 15 Cu    0.00186   -0.00351    0.00110
 16 Cu    0.00077    0.00288    0.04858
 17 Cu    0.01040   -0.00035    0.03956
 18 Cu    0.00498   -0.00014    0.03733
 19 Cu   -0.00582   -0.00125    0.03959
 20 Cu   -0.01115   -0.04206   -0.03187
 21 Cu   -0.00007    0.01970   -0.08017
 22 Cu   -0.02085    0.00757   -0.07751
 23 Cu   -0.00027   -0.00056   -0.00411
 24 Cu   -0.00227   -0.00052    0.00265
 25 Cu    0.00106    0.00217   -0.00308
 26 Cu   -0.00427   -0.00239    0.00550
 27 Cu   -0.00226    0.00296    0.00397
 28 Cu   -0.00358    0.00152   -0.00239
 29 Cu   -0.00286    0.00230   -0.00283
 30 Cu    0.00212    0.00061    0.04809
 31 Cu    0.00375   -0.00047    0.04874
 32 Cu    0.01045    0.01553   -0.08514
 33 Cu   -0.00058   -0.01779   -0.08058
 34 Cu   -0.00313    0.00196    0.00421
 35 Cu   -0.00047   -0.00306   -0.00253
 36 Cu   -0.00320   -0.00215   -0.00159
 37 Cu   -0.00313   -0.00450    0.00068
 38 Cu   -0.00371    0.00512    0.04021
 39 Cu   -0.00367    0.00477    0.05337
 40 Cu   -0.00779   -0.00015   -0.10119
 41 Cu    0.01006   -0.00754   -0.07518
 42 Cu    0.01275    0.00763   -0.05111
 43 Cu    0.00405   -0.00186   -0.00043
 44 Cu    0.00256    0.00072    0.00364
 45 Cu   -0.00080   -0.00280   -0.00078
 46 Cu    0.00077    0.00395   -0.00158
 47 Cu   -0.00125   -0.00351   -0.00439
 48 H     0.03178   -0.02288    0.01297
 49 H    -0.00932    0.00325    0.00438
 50 H     0.02017   -0.00303   -0.00157
 51 H     0.00555    0.00160   -0.00731
 52 H     0.00082   -0.00209    0.02394
 53 H     0.01153    0.00225   -0.00030
 54 H     0.00422    0.00558   -0.01763
 55 H     0.00868    0.01330    0.00300
 56 H     0.02254   -0.01469   -0.00340
 57 H    -0.00319    0.00781    0.00248
 58 H    -0.01161   -0.00248    0.01297
 59 H     0.01032    0.01120    0.00067
 60 H     0.02819   -0.00476    0.00365
 61 H     0.01488    0.00872   -0.03212
 62 H     0.01128    0.00710   -0.01026
 63 H     0.00019   -0.00779   -0.02774
 64 H     0.00871    0.02796    0.01393
 65 H    -0.00002    0.00466   -0.01271
 66 O     0.00127    0.03659   -0.01836
 67 O     0.01261    0.01105   -0.02385
 68 O    -0.01473    0.00217    0.01958
 69 O    -0.01796   -0.00182   -0.01642
 70 O     0.02258   -0.02106    0.01380
 71 O    -0.02490   -0.00793    0.05409
 72 O    -0.01955    0.02407    0.01304
 73 O    -0.00508   -0.02575   -0.01935

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.141114    1.487257   14.204749    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445119    3.694949   14.176677    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741308    1.484430   14.200225    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011920    3.699166   14.177744    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284735    4.445085   16.326350    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995035    2.204192   16.328680    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700529    4.447212   16.251873    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435076    2.207471   16.278286    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729644    5.931882   14.189851    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016239    8.152575   14.184705    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293092    5.909777   14.205140    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580748    8.155041   14.175400    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581462    6.655305   16.262908    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291717    8.858031   16.285924    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006042    6.658331   16.297990    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300267    1.471181   14.193128    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580056    3.699395   14.184896    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166493    4.449955   16.238673    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586481    2.207329   16.355176    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157453    5.929703   14.174824    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441591    8.150725   14.173704    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721317    8.886587   16.257132    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435254    6.671576   16.287551    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147850    8.883214   16.255196    ( 0.0000,  0.0000,  0.0000)
  48 H      0.430094    1.711414   19.837944    ( 0.0000,  0.0000,  0.0000)
  49 H      6.262723    2.962793   17.215222    ( 0.0000,  0.0000,  0.0000)
  50 H      6.726228    2.478280   20.034295    ( 0.0000,  0.0000,  0.0000)
  51 H      2.992062    4.632648   19.664613    ( 0.0000,  0.0000,  0.0000)
  52 H      4.179334    4.599224   18.590335    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762727    3.794063   19.699534    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358937    4.714098   18.543918    ( 0.0000,  0.0000,  0.0000)
  55 H      4.733721    1.539963   20.268683    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686018    3.121993   20.294185    ( 0.0000,  0.0000,  0.0000)
  57 H      0.361375    6.017162   19.675466    ( 0.0000,  0.0000,  0.0000)
  58 H      7.361342    6.916951   18.573227    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104745    6.787892   20.152922    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025141    8.940891   19.635306    ( 0.0000,  0.0000,  0.0000)
  61 H      4.226216    8.957142   18.583828    ( 0.0000,  0.0000,  0.0000)
  62 H      0.835453    8.271644   19.705304    ( 0.0000,  0.0000,  0.0000)
  63 H      1.301204    9.244819   18.572290    ( 0.0000,  0.0000,  0.0000)
  64 H      4.631695    5.917437   20.110127    ( 0.0000,  0.0000,  0.0000)
  65 H      4.634713    7.640950   20.103024    ( 0.0000,  0.0000,  0.0000)
  66 O      7.657931    2.560802   19.616590    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019090    4.647596   19.582314    ( 0.0000,  0.0000,  0.0000)
  68 O      1.374514    0.211322   19.568940    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187467    2.339496   20.648864    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510096    6.873213   19.572607    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049369    8.916526   19.573576    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326788    4.683296   19.549492    ( 0.0000,  0.0000,  0.0000)
  73 O      5.109415    6.771319   20.494053    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:15:55  -3.37   +inf  -270.435009    3             
iter:   2  13:16:13  -4.46  -3.12  -270.432685    2             
iter:   3  13:16:32  -5.20  -3.20  -270.429081    2             
iter:   4  13:16:50  -4.50  -3.34  -270.428473    2             
iter:   5  13:17:08  -5.21  -3.51  -270.426634    2             
iter:   6  13:17:26  -5.41  -3.73  -270.426705    2             
iter:   7  13:17:44  -5.64  -3.95  -270.426437    2             
iter:   8  13:18:02  -6.44  -4.11  -270.426385    2             
iter:   9  13:18:20  -6.20  -4.20  -270.426395    2             
iter:  10  13:18:39  -7.47  -4.42  -270.426388    2             

Converged after 10 iterations.

Dipole moment: (39.795582, -11.317663, 0.095057) |e|*Ang

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

Kinetic:       -608.533943
Potential:     +455.505244
External:        +0.000000
XC:            -128.092219
Entropy (-ST):   -0.517256
Local:          +10.953157
--------------------------
Free energy:   -270.685016
Extrapolated:  -270.426388

Fermi level: -2.24778

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50848    0.23283
  0   296     -2.47076    0.22572
  0   297     -2.33668    0.17717
  0   298     -2.01749    0.02272

  1   295     -2.57583    0.24094
  1   296     -2.52568    0.23538
  1   297     -2.41354    0.20998
  1   298     -2.35152    0.18459


No gap

Forces in eV/Ang:
  0 Cu    0.00193    0.00145    0.03774
  1 Cu   -0.00707    0.00101    0.04413
  2 Cu   -0.00165   -0.00406    0.03790
  3 Cu    0.00502    0.00196    0.02722
  4 Cu   -0.01406   -0.01950   -0.10426
  5 Cu   -0.00591    0.03056    0.04526
  6 Cu    0.00138   -0.02141   -0.05558
  7 Cu   -0.01307    0.00207   -0.06753
  8 Cu   -0.00071   -0.01276    0.00613
  9 Cu   -0.00778   -0.00318   -0.01028
 10 Cu    0.00238   -0.00843   -0.00393
 11 Cu   -0.00660   -0.00050   -0.00489
 12 Cu   -0.00537   -0.00888    0.00617
 13 Cu    0.00627    0.00442   -0.00089
 14 Cu    0.00103    0.00517    0.00285
 15 Cu    0.00298   -0.01031   -0.00507
 16 Cu    0.00070    0.00183    0.04645
 17 Cu    0.01028   -0.00257    0.03786
 18 Cu    0.00501   -0.00136    0.03556
 19 Cu   -0.00576   -0.00349    0.03754
 20 Cu   -0.01276   -0.04241   -0.03194
 21 Cu   -0.00225    0.01798   -0.08431
 22 Cu   -0.02426    0.00483   -0.08256
 23 Cu    0.00114    0.01261   -0.00499
 24 Cu   -0.00656    0.00201    0.00209
 25 Cu    0.00780    0.00621   -0.00408
 26 Cu   -0.00059    0.00214    0.00967
 27 Cu    0.00300    0.01457   -0.00158
 28 Cu    0.00146   -0.01042   -0.00674
 29 Cu   -0.00020    0.01043   -0.00017
 30 Cu    0.00202    0.00143    0.04718
 31 Cu    0.00360    0.00204    0.04774
 32 Cu    0.00823    0.01601   -0.08183
 33 Cu   -0.00208   -0.01583   -0.08111
 34 Cu    0.00128   -0.01014    0.00085
 35 Cu    0.00828   -0.00929   -0.00799
 36 Cu    0.00531    0.00698   -0.00708
 37 Cu   -0.01743   -0.00297    0.00244
 38 Cu   -0.00358    0.00418    0.03832
 39 Cu   -0.00359    0.00237    0.05186
 40 Cu   -0.00962   -0.00110   -0.10071
 41 Cu    0.00918   -0.00870   -0.07362
 42 Cu    0.01164    0.00434   -0.05498
 43 Cu    0.00626    0.01369    0.01197
 44 Cu    0.00264   -0.00257    0.00801
 45 Cu   -0.00025   -0.00529    0.00585
 46 Cu   -0.00195    0.00594   -0.00440
 47 Cu    0.00035   -0.00945   -0.01180
 48 H    -0.05263    0.12137   -0.03063
 49 H    -0.00583   -0.00045   -0.00951
 50 H     0.03581   -0.00007    0.00565
 51 H     0.10304    0.00229   -0.00218
 52 H    -0.00740    0.01139    0.09647
 53 H     0.02033    0.02165   -0.00060
 54 H     0.00049    0.01029    0.05958
 55 H    -0.05046   -0.04695   -0.04088
 56 H    -0.05882    0.06362   -0.05773
 57 H     0.08263   -0.13059    0.03936
 58 H    -0.00187   -0.00215    0.08077
 59 H    -0.06131   -0.07026    0.00893
 60 H     0.01866    0.00473    0.01850
 61 H     0.00419    0.00269    0.03699
 62 H    -0.02804   -0.04088    0.03101
 63 H     0.01759    0.00041    0.06567
 64 H    -0.02122   -0.13699   -0.09643
 65 H     0.04724   -0.09838    0.04800
 66 O     0.06115   -0.15790    0.02237
 67 O    -0.11472   -0.01658   -0.07477
 68 O    -0.02791    0.05098   -0.11512
 69 O     0.13987   -0.00543    0.12500
 70 O    -0.06324    0.17009   -0.11869
 71 O     0.00356   -0.07504   -0.04535
 72 O    -0.02818   -0.01150   -0.08958
 73 O     0.07200    0.40438   -0.00588

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.142439    1.486581   14.205023    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.446188    3.695280   14.175972    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.743337    1.484349   14.199978    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012779    3.699684   14.177737    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286573    4.446465   16.326762    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996480    2.205793   16.328468    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702832    4.449129   16.252605    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436900    2.208003   16.277394    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731699    5.933533   14.189990    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.017250    8.153048   14.184544    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295345    5.910263   14.204964    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.582370    8.156036   14.175206    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.584480    6.657241   16.261394    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.294408    8.857969   16.285199    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008680    6.660361   16.298811    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301626    1.470594   14.192643    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.582232    3.699339   14.184442    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169709    4.451561   16.237468    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587683    2.207967   16.353425    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159631    5.931857   14.175741    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443360    8.151061   14.174126    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723691    8.887584   16.257588    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437973    6.672809   16.288713    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150541    8.883766   16.255141    ( 0.0000,  0.0000,  0.0000)
  48 H      0.416114    1.713161   19.835516    ( 0.0000,  0.0000,  0.0000)
  49 H      6.265897    2.962648   17.211624    ( 0.0000,  0.0000,  0.0000)
  50 H      6.715558    2.479653   20.038941    ( 0.0000,  0.0000,  0.0000)
  51 H      2.989983    4.633723   19.674474    ( 0.0000,  0.0000,  0.0000)
  52 H      4.167549    4.602692   18.593279    ( 0.0000,  0.0000,  0.0000)
  53 H      0.754908    3.794013   19.698483    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356816    4.712110   18.545168    ( 0.0000,  0.0000,  0.0000)
  55 H      4.729764    1.538141   20.267434    ( 0.0000,  0.0000,  0.0000)
  56 H      4.674746    3.119599   20.293448    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363850    6.016964   19.674786    ( 0.0000,  0.0000,  0.0000)
  58 H      7.369440    6.921293   18.569237    ( 0.0000,  0.0000,  0.0000)
  59 H      6.101647    6.782516   20.147250    ( 0.0000,  0.0000,  0.0000)
  60 H      3.023498    8.941639   19.641743    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216390    8.947190   18.581923    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828356    8.274195   19.711205    ( 0.0000,  0.0000,  0.0000)
  63 H      1.299248    9.247857   18.577497    ( 0.0000,  0.0000,  0.0000)
  64 H      4.632270    5.913513   20.103696    ( 0.0000,  0.0000,  0.0000)
  65 H      4.635971    7.639372   20.103454    ( 0.0000,  0.0000,  0.0000)
  66 O      7.644982    2.559539   19.615841    ( 0.0000,  0.0000,  0.0000)
  67 O      4.014157    4.647140   19.585404    ( 0.0000,  0.0000,  0.0000)
  68 O      1.369836    0.213522   19.571886    ( 0.0000,  0.0000,  0.0000)
  69 O      5.180571    2.339270   20.653028    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512049    6.877091   19.567981    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047170    8.911487   19.571723    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322531    4.680130   19.549087    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110155    6.773738   20.491975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:19:10  -3.65   +inf  -270.439702    3             
iter:   2  13:19:28  -4.44  -3.14  -270.435753    3             
iter:   3  13:19:46  -5.28  -3.21  -270.431152    2             
iter:   4  13:20:05  -4.84  -3.50  -270.430662    3             
iter:   5  13:20:23  -5.62  -3.64  -270.429741    3             
iter:   6  13:20:41  -5.68  -3.81  -270.429687    2             
iter:   7  13:20:59  -5.89  -3.99  -270.429772    2             
iter:   8  13:21:17  -6.62  -4.21  -270.429697    2             
iter:   9  13:21:35  -7.04  -4.27  -270.429613    2             
iter:  10  13:21:53  -7.72  -4.43  -270.429630    2             

Converged after 10 iterations.

Dipole moment: (40.363726, -10.724016, 0.096690) |e|*Ang

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

Kinetic:       -608.337501
Potential:     +455.367447
External:        +0.000000
XC:            -128.147757
Entropy (-ST):   -0.517081
Local:          +10.946722
--------------------------
Free energy:   -270.688170
Extrapolated:  -270.429630

Fermi level: -2.24531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50574    0.23278
  0   296     -2.46818    0.22570
  0   297     -2.33446    0.17730
  0   298     -2.01492    0.02270

  1   295     -2.57305    0.24091
  1   296     -2.52310    0.23537
  1   297     -2.41154    0.21014
  1   298     -2.34967    0.18489


No gap

Forces in eV/Ang:
  0 Cu    0.00161    0.00035    0.04099
  1 Cu   -0.00677   -0.00285    0.04619
  2 Cu   -0.00162   -0.00500    0.04118
  3 Cu    0.00447   -0.00206    0.02965
  4 Cu   -0.01281   -0.02207   -0.10149
  5 Cu   -0.00564    0.02725    0.04648
  6 Cu    0.00201   -0.02271   -0.05112
  7 Cu   -0.01286   -0.00113   -0.06846
  8 Cu    0.00239   -0.00806    0.00320
  9 Cu   -0.00331   -0.00188   -0.00386
 10 Cu   -0.00336   -0.00588   -0.00159
 11 Cu   -0.00282    0.00067   -0.00062
 12 Cu   -0.00459    0.00061    0.00327
 13 Cu   -0.00122   -0.00567    0.00561
 14 Cu   -0.00179    0.00092    0.00226
 15 Cu   -0.00061   -0.00594    0.00819
 16 Cu    0.00099    0.00300    0.04854
 17 Cu    0.01052    0.00127    0.04105
 18 Cu    0.00479    0.00011    0.03752
 19 Cu   -0.00575    0.00040    0.04075
 20 Cu   -0.01114   -0.04034   -0.03032
 21 Cu   -0.00054    0.02128   -0.07934
 22 Cu   -0.02164    0.00949   -0.07720
 23 Cu   -0.00019    0.00378   -0.00285
 24 Cu   -0.00453    0.00005    0.00452
 25 Cu    0.00099    0.00358   -0.00197
 26 Cu   -0.00475   -0.00134    0.00700
 27 Cu   -0.00442    0.00515    0.00589
 28 Cu   -0.00462   -0.00186    0.00127
 29 Cu   -0.00344    0.00486   -0.00016
 30 Cu    0.00227    0.00050    0.05002
 31 Cu    0.00385   -0.00204    0.04953
 32 Cu    0.01038    0.01323   -0.08348
 33 Cu   -0.00117   -0.01943   -0.07966
 34 Cu   -0.00356   -0.00266    0.00507
 35 Cu   -0.00072   -0.00417   -0.00181
 36 Cu   -0.00030   -0.00097    0.00212
 37 Cu   -0.00241   -0.00931    0.00189
 38 Cu   -0.00367    0.00523    0.04045
 39 Cu   -0.00382    0.00631    0.05491
 40 Cu   -0.00826    0.00137   -0.09961
 41 Cu    0.00908   -0.00582   -0.07331
 42 Cu    0.01175    0.00933   -0.05053
 43 Cu    0.00363    0.00261    0.00247
 44 Cu    0.00248    0.00049    0.00439
 45 Cu   -0.00083   -0.00412    0.00254
 46 Cu    0.00022    0.00448    0.00307
 47 Cu   -0.00157   -0.00471    0.00380
 48 H    -0.00744    0.01618    0.00026
 49 H    -0.00808    0.00260    0.00071
 50 H     0.00865    0.00330    0.00636
 51 H     0.02609    0.00147    0.00663
 52 H    -0.01197    0.00542    0.04527
 53 H     0.00328    0.00600    0.00056
 54 H    -0.00001    0.00389    0.00236
 55 H    -0.01122   -0.00378   -0.01413
 56 H    -0.01080    0.00168   -0.01969
 57 H     0.01814   -0.02703    0.01204
 58 H     0.00111    0.00237    0.02428
 59 H    -0.00715   -0.02214   -0.00419
 60 H     0.02181    0.00117    0.01373
 61 H     0.00079   -0.00388   -0.01707
 62 H    -0.00365   -0.00047    0.00890
 63 H     0.00551   -0.00338   -0.00052
 64 H     0.00720   -0.01725   -0.01903
 65 H     0.01079   -0.02277    0.00524
 66 O     0.01010    0.02055    0.00497
 67 O     0.00575   -0.00492   -0.02792
 68 O     0.00750   -0.01759   -0.01396
 69 O     0.03404    0.00813    0.00245
 70 O    -0.01724   -0.00331   -0.01515
 71 O    -0.00254    0.00722    0.02148
 72 O    -0.00932    0.00506    0.00106
 73 O    -0.00305    0.05003    0.00640

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.142263    1.486280   14.205182    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445701    3.695042   14.176088    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742404    1.484008   14.199944    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012414    3.699671   14.177474    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285879    4.445753   16.326591    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996556    2.205146   16.328754    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702143    4.448595   16.252325    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436524    2.207466   16.278346    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731121    5.933234   14.189679    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016654    8.153081   14.185004    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294763    5.910586   14.204815    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581610    8.155659   14.176031    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583235    6.657089   16.262653    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293249    8.858083   16.285518    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007695    6.660107   16.298149    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300945    1.470721   14.192971    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581605    3.699169   14.184332    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168754    4.451015   16.238411    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587326    2.207184   16.354060    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159273    5.931161   14.175699    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443060    8.150912   14.174414    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722947    8.887013   16.257553    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437317    6.672751   16.288553    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149733    8.883262   16.255653    ( 0.0000,  0.0000,  0.0000)
  48 H      0.418495    1.714612   19.835189    ( 0.0000,  0.0000,  0.0000)
  49 H      6.264781    2.962875   17.213520    ( 0.0000,  0.0000,  0.0000)
  50 H      6.718599    2.479443   20.036254    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993229    4.633296   19.673478    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168363    4.601710   18.594072    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755801    3.796038   19.699895    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356798    4.713763   18.546070    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730175    1.538043   20.264365    ( 0.0000,  0.0000,  0.0000)
  56 H      4.678399    3.119940   20.288935    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364050    6.014773   19.676445    ( 0.0000,  0.0000,  0.0000)
  58 H      7.367364    6.920093   18.571855    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104732    6.783083   20.146486    ( 0.0000,  0.0000,  0.0000)
  60 H      3.025876    8.941959   19.643492    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216795    8.949875   18.582140    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829179    8.275088   19.711390    ( 0.0000,  0.0000,  0.0000)
  63 H      1.300039    9.246198   18.576037    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635044    5.914941   20.104109    ( 0.0000,  0.0000,  0.0000)
  65 H      4.637358    7.638055   20.102103    ( 0.0000,  0.0000,  0.0000)
  66 O      7.647931    2.561703   19.616282    ( 0.0000,  0.0000,  0.0000)
  67 O      4.016554    4.646386   19.583675    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371290    0.212165   19.569828    ( 0.0000,  0.0000,  0.0000)
  69 O      5.185075    2.339276   20.649220    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510254    6.874095   19.569331    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048132    8.914033   19.573258    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321358    4.682969   19.550287    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111079    6.774745   20.491824    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:22:25  -4.41   +inf  -270.432686    3             
iter:   2  13:22:43  -5.06  -3.42  -270.431853    3             
iter:   3  13:23:01  -5.81  -3.55  -270.430250    2             
iter:   4  13:23:19  -5.62  -3.80  -270.430079    3             
iter:   5  13:23:38  -5.93  -3.95  -270.429835    2             
iter:   6  13:23:56  -6.30  -4.19  -270.429762    2             
iter:   7  13:24:14  -6.15  -4.26  -270.429851    2             
iter:   8  13:24:32  -7.38  -4.42  -270.429819    2             
iter:   9  13:24:50  -6.72  -4.57  -270.429782    2             
iter:  10  13:25:08  -7.52  -4.74  -270.429775    2             

Converged after 10 iterations.

Dipole moment: (40.274550, -10.972318, 0.098630) |e|*Ang

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

Kinetic:       -608.125640
Potential:     +455.196584
External:        +0.000000
XC:            -128.201932
Entropy (-ST):   -0.517136
Local:          +10.959781
--------------------------
Free energy:   -270.688342
Extrapolated:  -270.429775

Fermi level: -2.24475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50536    0.23281
  0   296     -2.46765    0.22571
  0   297     -2.33399    0.17735
  0   298     -2.01430    0.02269

  1   295     -2.57252    0.24091
  1   296     -2.52259    0.23537
  1   297     -2.41083    0.21009
  1   298     -2.34884    0.18476


No gap

Forces in eV/Ang:
  0 Cu    0.00162    0.00014    0.03762
  1 Cu   -0.00704   -0.00206    0.04411
  2 Cu   -0.00157   -0.00529    0.03763
  3 Cu    0.00463   -0.00116    0.02736
  4 Cu   -0.01304   -0.02073   -0.10285
  5 Cu   -0.00574    0.02799    0.04422
  6 Cu    0.00160   -0.02212   -0.05316
  7 Cu   -0.01266   -0.00001   -0.06938
  8 Cu   -0.00037   -0.00476    0.00309
  9 Cu   -0.00343   -0.00227   -0.00287
 10 Cu    0.00109   -0.00008   -0.00116
 11 Cu   -0.00365   -0.00050    0.00121
 12 Cu   -0.00345   -0.00206    0.00037
 13 Cu   -0.00122    0.00376   -0.00125
 14 Cu   -0.00019    0.00086   -0.00216
 15 Cu    0.00253   -0.00111   -0.00106
 16 Cu    0.00094    0.00321    0.04695
 17 Cu    0.01052    0.00038    0.03809
 18 Cu    0.00487    0.00014    0.03607
 19 Cu   -0.00579   -0.00046    0.03804
 20 Cu   -0.01179   -0.04054   -0.03185
 21 Cu   -0.00080    0.02020   -0.08235
 22 Cu   -0.02220    0.00781   -0.07944
 23 Cu    0.00097    0.00253   -0.00293
 24 Cu   -0.00237    0.00011   -0.00336
 25 Cu    0.00454   -0.00072   -0.00077
 26 Cu   -0.00095   -0.00021    0.00124
 27 Cu    0.00025    0.00128   -0.00250
 28 Cu   -0.00022   -0.00395   -0.00068
 29 Cu   -0.00056   -0.00058    0.00207
 30 Cu    0.00221    0.00023    0.04685
 31 Cu    0.00396   -0.00116    0.04726
 32 Cu    0.00945    0.01385   -0.08252
 33 Cu   -0.00140   -0.01836   -0.08067
 34 Cu   -0.00009   -0.00197    0.00127
 35 Cu    0.00271   -0.00451   -0.00020
 36 Cu    0.00159    0.00104   -0.00244
 37 Cu   -0.00894    0.00103    0.00211
 38 Cu   -0.00371    0.00536    0.03865
 39 Cu   -0.00380    0.00557    0.05186
 40 Cu   -0.00900    0.00054   -0.09980
 41 Cu    0.00951   -0.00669   -0.07563
 42 Cu    0.01186    0.00743   -0.05313
 43 Cu    0.00196    0.00463    0.00611
 44 Cu   -0.00032   -0.00133    0.00038
 45 Cu    0.00067   -0.00053    0.00793
 46 Cu   -0.00084   -0.00209    0.00072
 47 Cu   -0.00172   -0.00424   -0.00838
 48 H     0.00792    0.02451   -0.00422
 49 H    -0.00659    0.00113   -0.00512
 50 H    -0.01840    0.00170    0.01908
 51 H     0.01846    0.00348    0.00526
 52 H     0.01690   -0.00158   -0.05696
 53 H     0.00357    0.00076    0.00115
 54 H     0.00087    0.00816    0.01244
 55 H     0.02826    0.03964    0.01582
 56 H     0.02390   -0.01944   -0.00240
 57 H     0.01539   -0.03165    0.00705
 58 H    -0.00880   -0.00597   -0.00770
 59 H    -0.02874   -0.01389    0.01127
 60 H    -0.01443    0.00334    0.00950
 61 H     0.00047    0.00642    0.02671
 62 H    -0.01695   -0.03043    0.00482
 63 H     0.00462   -0.00598   -0.02469
 64 H    -0.00404   -0.02392   -0.01999
 65 H     0.00319    0.00360    0.00188
 66 O     0.06923   -0.02815   -0.01955
 67 O    -0.03187    0.00630    0.07511
 68 O    -0.00464    0.03736    0.01741
 69 O    -0.04854   -0.01866    0.00218
 70 O     0.00096    0.03697    0.02442
 71 O     0.03508   -0.02739   -0.04020
 72 O     0.01799    0.00122   -0.02584
 73 O     0.05881    0.05728   -0.00212

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.142335    1.486404   14.205117    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445901    3.695140   14.176041    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742788    1.484148   14.199958    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012564    3.699677   14.177582    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.286164    4.446046   16.326661    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996525    2.205412   16.328636    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.702426    4.448814   16.252440    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436679    2.207687   16.277955    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731359    5.933357   14.189807    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016899    8.153067   14.184815    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295002    5.910453   14.204876    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581923    8.155814   14.175692    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.583747    6.657152   16.262136    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.293726    8.858036   16.285387    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.008100    6.660212   16.298421    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.301225    1.470669   14.192836    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581863    3.699239   14.184377    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.169147    4.451239   16.238023    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.587473    2.207506   16.353798    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159421    5.931447   14.175716    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.443183    8.150973   14.174295    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.723253    8.887248   16.257568    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437587    6.672775   16.288619    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.150065    8.883469   16.255443    ( 0.0000,  0.0000,  0.0000)
  48 H      0.417516    1.714016   19.835323    ( 0.0000,  0.0000,  0.0000)
  49 H      6.265239    2.962782   17.212740    ( 0.0000,  0.0000,  0.0000)
  50 H      6.717348    2.479529   20.037359    ( 0.0000,  0.0000,  0.0000)
  51 H      2.991894    4.633471   19.673887    ( 0.0000,  0.0000,  0.0000)
  52 H      4.168028    4.602114   18.593746    ( 0.0000,  0.0000,  0.0000)
  53 H      0.755434    3.795205   19.699314    ( 0.0000,  0.0000,  0.0000)
  54 H      1.356805    4.713084   18.545699    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730006    1.538083   20.265627    ( 0.0000,  0.0000,  0.0000)
  56 H      4.676897    3.119800   20.290790    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363968    6.015674   19.675763    ( 0.0000,  0.0000,  0.0000)
  58 H      7.368218    6.920587   18.570779    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103463    6.782850   20.146800    ( 0.0000,  0.0000,  0.0000)
  60 H      3.024898    8.941827   19.642773    ( 0.0000,  0.0000,  0.0000)
  61 H      4.216629    8.948771   18.582051    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828840    8.274721   19.711314    ( 0.0000,  0.0000,  0.0000)
  63 H      1.299713    9.246880   18.576637    ( 0.0000,  0.0000,  0.0000)
  64 H      4.633903    5.914354   20.103939    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636788    7.638596   20.102658    ( 0.0000,  0.0000,  0.0000)
  66 O      7.646718    2.560813   19.616101    ( 0.0000,  0.0000,  0.0000)
  67 O      4.015568    4.646696   19.584386    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370692    0.212723   19.570674    ( 0.0000,  0.0000,  0.0000)
  69 O      5.183223    2.339273   20.650786    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510992    6.875327   19.568776    ( 0.0000,  0.0000,  0.0000)
  71 O      4.047736    8.912986   19.572627    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321840    4.681802   19.549793    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110699    6.774331   20.491886    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:25:40  -5.16   +inf  -270.430323    3             
iter:   2  13:25:58  -5.82  -3.80  -270.430219    3             
iter:   3  13:26:16  -6.44  -3.93  -270.429908    2             
iter:   4  13:26:34  -6.45  -4.12  -270.429868    3             
iter:   5  13:26:53  -6.57  -4.35  -270.429928    2             
iter:   6  13:27:11  -7.10  -4.40  -270.429896    2             
iter:   7  13:27:29  -6.80  -4.65  -270.429837    2             
iter:   8  13:27:47  -7.88  -4.68  -270.429836    2             

Converged after 8 iterations.

Dipole moment: (40.310949, -10.870442, 0.099937) |e|*Ang

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

Kinetic:       -607.964144
Potential:     +455.052090
External:        +0.000000
XC:            -128.202354
Entropy (-ST):   -0.517193
Local:          +10.943169
--------------------------
Free energy:   -270.688432
Extrapolated:  -270.429836

Fermi level: -2.24417

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50483    0.23282
  0   296     -2.46715    0.22572
  0   297     -2.33346    0.17737
  0   298     -2.01356    0.02265

  1   295     -2.57191    0.24091
  1   296     -2.52199    0.23537
  1   297     -2.41018    0.21006
  1   298     -2.34826    0.18476


No gap

Forces in eV/Ang:
  0 Cu    0.00185    0.00050    0.03640
  1 Cu   -0.00692   -0.00141    0.04260
  2 Cu   -0.00161   -0.00488    0.03655
  3 Cu    0.00483   -0.00053    0.02600
  4 Cu   -0.01289   -0.02064   -0.10416
  5 Cu   -0.00551    0.02867    0.04416
  6 Cu    0.00161   -0.02168   -0.05412
  7 Cu   -0.01280    0.00052   -0.07045
  8 Cu    0.00067   -0.00590    0.00271
  9 Cu   -0.00367   -0.00188   -0.00474
 10 Cu   -0.00093   -0.00259   -0.00202
 11 Cu   -0.00341    0.00007   -0.00100
 12 Cu   -0.00328   -0.00394   -0.00286
 13 Cu    0.00083    0.00023   -0.00406
 14 Cu   -0.00117    0.00028   -0.00506
 15 Cu    0.00125   -0.00427   -0.00501
 16 Cu    0.00071    0.00280    0.04529
 17 Cu    0.01031   -0.00029    0.03679
 18 Cu    0.00500   -0.00020    0.03412
 19 Cu   -0.00580   -0.00120    0.03658
 20 Cu   -0.01159   -0.04121   -0.03253
 21 Cu   -0.00079    0.01976   -0.08292
 22 Cu   -0.02203    0.00764   -0.07996
 23 Cu    0.00002    0.00312   -0.00381
 24 Cu   -0.00355    0.00002    0.00014
 25 Cu    0.00298    0.00110   -0.00205
 26 Cu   -0.00279   -0.00075    0.00397
 27 Cu   -0.00158    0.00313   -0.00549
 28 Cu   -0.00233   -0.00271   -0.00790
 29 Cu   -0.00157    0.00236   -0.00663
 30 Cu    0.00202    0.00062    0.04571
 31 Cu    0.00363   -0.00050    0.04598
 32 Cu    0.00968    0.01463   -0.08444
 33 Cu   -0.00123   -0.01813   -0.08161
 34 Cu   -0.00171   -0.00210    0.00250
 35 Cu    0.00139   -0.00458   -0.00216
 36 Cu   -0.00013    0.00026   -0.00914
 37 Cu   -0.00819   -0.00264   -0.00281
 38 Cu   -0.00361    0.00510    0.03709
 39 Cu   -0.00357    0.00470    0.05048
 40 Cu   -0.00876    0.00025   -0.10133
 41 Cu    0.00944   -0.00702   -0.07596
 42 Cu    0.01202    0.00728   -0.05346
 43 Cu    0.00300    0.00345    0.00398
 44 Cu    0.00094   -0.00084    0.00227
 45 Cu   -0.00060   -0.00159   -0.00412
 46 Cu   -0.00127    0.00118   -0.00667
 47 Cu   -0.00138   -0.00437   -0.00930
 48 H     0.00272    0.01890   -0.00172
 49 H    -0.00703    0.00174   -0.00319
 50 H    -0.00773    0.00145    0.01540
 51 H     0.02025    0.00336    0.00270
 52 H     0.00663    0.00161   -0.01531
 53 H     0.00465    0.00201   -0.00030
 54 H     0.00099    0.00528    0.00747
 55 H     0.01395    0.02115    0.00759
 56 H     0.01007   -0.00882   -0.00377
 57 H     0.01606   -0.02901    0.00726
 58 H    -0.00534   -0.00260    0.00477
 59 H    -0.02173   -0.01487    0.00635
 60 H    -0.00011    0.00086    0.00771
 61 H     0.00264    0.00192    0.00859
 62 H    -0.01070   -0.01949    0.00351
 63 H     0.00317   -0.00439   -0.01400
 64 H    -0.00285   -0.01948   -0.01859
 65 H     0.00495   -0.00714    0.00431
 66 O     0.04193   -0.01567   -0.00846
 67 O    -0.02206    0.00181    0.02469
 68 O    -0.00446    0.01951    0.00397
 69 O    -0.00615   -0.00825   -0.00126
 70 O    -0.00741    0.02566    0.00630
 71 O     0.01370   -0.01801   -0.00853
 72 O    -0.00211    0.00623   -0.01497
 73 O     0.03699    0.06380   -0.00759

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.141758    1.485341   14.205432    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444765    3.694530   14.175688    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741133    1.483225   14.199693    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011446    3.699508   14.177133    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284248    4.444463   16.325881    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996020    2.204460   16.328214    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700872    4.447902   16.251659    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435511    2.206346   16.278356    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730470    5.933028   14.189060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015515    8.152965   14.185436    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294257    5.910841   14.204488    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580329    8.155108   14.177090    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581455    6.657026   16.263343    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291403    8.857791   16.285143    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006269    6.659913   16.296973    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299801    1.470427   14.193453    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580811    3.698396   14.183884    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167123    4.450258   16.237942    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585291    2.206144   16.354200    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159019    5.930693   14.175950    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442705    8.150557   14.174812    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721748    8.886170   16.257336    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436114    6.672516   16.287510    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148243    8.882336   16.254913    ( 0.0000,  0.0000,  0.0000)
  48 H      0.423976    1.714562   19.836845    ( 0.0000,  0.0000,  0.0000)
  49 H      6.262297    2.963062   17.215146    ( 0.0000,  0.0000,  0.0000)
  50 H      6.725980    2.479393   20.036421    ( 0.0000,  0.0000,  0.0000)
  51 H      2.996559    4.634235   19.670122    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174700    4.601297   18.594365    ( 0.0000,  0.0000,  0.0000)
  53 H      0.761141    3.797505   19.699848    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358308    4.715329   18.544908    ( 0.0000,  0.0000,  0.0000)
  55 H      4.731915    1.539782   20.265654    ( 0.0000,  0.0000,  0.0000)
  56 H      4.682853    3.120788   20.289098    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365793    6.010273   19.677995    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363223    6.918493   18.575015    ( 0.0000,  0.0000,  0.0000)
  59 H      6.102856    6.781935   20.149186    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029682    8.942021   19.642535    ( 0.0000,  0.0000,  0.0000)
  61 H      4.223192    8.953244   18.585003    ( 0.0000,  0.0000,  0.0000)
  62 H      0.831085    8.272799   19.709200    ( 0.0000,  0.0000,  0.0000)
  63 H      1.301306    9.244680   18.572796    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634587    5.915463   20.104076    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636913    7.638022   20.101809    ( 0.0000,  0.0000,  0.0000)
  66 O      7.655002    2.561333   19.617658    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018712    4.647205   19.585779    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372679    0.211004   19.566833    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191408    2.339903   20.648758    ( 0.0000,  0.0000,  0.0000)
  70 O      7.508066    6.873600   19.573092    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050135    8.914654   19.573253    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321192    4.685506   19.548504    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110195    6.779489   20.492224    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:28:18  -3.96   +inf  -270.435409    2             
iter:   2  13:28:37  -4.76  -3.29  -270.432788    2             
iter:   3  13:28:55  -5.52  -3.39  -270.430619    2             
iter:   4  13:29:13  -4.94  -3.62  -270.429987    2             
iter:   5  13:29:31  -5.86  -3.81  -270.429529    3             
iter:   6  13:29:49  -5.80  -3.94  -270.429537    2             
iter:   7  13:30:07  -6.24  -4.12  -270.429540    3             
iter:   8  13:30:25  -6.88  -4.31  -270.429518    2             
iter:   9  13:30:44  -7.04  -4.35  -270.429469    2             
iter:  10  13:31:02  -7.24  -4.50  -270.429463    2             
iter:  11  13:31:20  -7.30  -4.58  -270.429437    2             
iter:  12  13:31:38  -8.16  -4.80  -270.429433    2             

Converged after 12 iterations.

Dipole moment: (40.019912, -11.040591, 0.098715) |e|*Ang

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

Kinetic:       -607.937452
Potential:     +455.045567
External:        +0.000000
XC:            -128.232460
Entropy (-ST):   -0.517195
Local:          +10.953509
--------------------------
Free energy:   -270.688030
Extrapolated:  -270.429433

Fermi level: -2.24434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50496    0.23281
  0   296     -2.46703    0.22566
  0   297     -2.33326    0.17718
  0   298     -2.01408    0.02273

  1   295     -2.57229    0.24093
  1   296     -2.52224    0.23538
  1   297     -2.41043    0.21009
  1   298     -2.34837    0.18473


No gap

Forces in eV/Ang:
  0 Cu    0.00181    0.00039    0.03856
  1 Cu   -0.00715   -0.00145    0.04468
  2 Cu   -0.00148   -0.00501    0.03858
  3 Cu    0.00492   -0.00054    0.02800
  4 Cu   -0.01334   -0.02143   -0.10401
  5 Cu   -0.00672    0.02708    0.04473
  6 Cu    0.00048   -0.02324   -0.05361
  7 Cu   -0.01271   -0.00022   -0.06802
  8 Cu   -0.00386   -0.00257    0.00184
  9 Cu   -0.00256   -0.00287   -0.00075
 10 Cu    0.00397    0.00312    0.00047
 11 Cu   -0.00307   -0.00129    0.00038
 12 Cu   -0.00153    0.00149    0.00088
 13 Cu   -0.00756    0.00098   -0.00014
 14 Cu   -0.00219    0.00150    0.00393
 15 Cu    0.00123   -0.00039   -0.00281
 16 Cu    0.00070    0.00291    0.04719
 17 Cu    0.01043   -0.00023    0.03893
 18 Cu    0.00495   -0.00014    0.03637
 19 Cu   -0.00600   -0.00102    0.03859
 20 Cu   -0.01223   -0.03950   -0.02972
 21 Cu   -0.00086    0.01979   -0.08354
 22 Cu   -0.02227    0.00787   -0.07867
 23 Cu    0.00121    0.00106   -0.00184
 24 Cu   -0.00048   -0.00040   -0.00776
 25 Cu    0.00520   -0.00466    0.00105
 26 Cu    0.00183    0.00021   -0.00613
 27 Cu    0.00160   -0.00261   -0.00288
 28 Cu   -0.00001   -0.00398    0.00010
 29 Cu   -0.00088   -0.00283    0.00351
 30 Cu    0.00191    0.00053    0.04787
 31 Cu    0.00380   -0.00057    0.04798
 32 Cu    0.00837    0.01288   -0.07866
 33 Cu   -0.00215   -0.01970   -0.08117
 34 Cu    0.00184   -0.00259   -0.00343
 35 Cu    0.00201   -0.00285    0.00148
 36 Cu    0.00247   -0.00030   -0.00790
 37 Cu   -0.00572    0.00326    0.00278
 38 Cu   -0.00352    0.00510    0.03895
 39 Cu   -0.00350    0.00490    0.05251
 40 Cu   -0.01020    0.00100   -0.09572
 41 Cu    0.00891   -0.00608   -0.07518
 42 Cu    0.01099    0.00718   -0.05384
 43 Cu   -0.00261    0.00611    0.00496
 44 Cu   -0.00428   -0.00201   -0.00380
 45 Cu   -0.00054    0.00273    0.00623
 46 Cu   -0.00115   -0.00420    0.00124
 47 Cu    0.00011   -0.00108   -0.00670
 48 H     0.02870   -0.01394   -0.00178
 49 H    -0.00289   -0.00099   -0.00845
 50 H    -0.03814    0.00151    0.02508
 51 H    -0.02484    0.00937    0.02248
 52 H     0.00675    0.00425    0.02743
 53 H    -0.02643   -0.02881    0.00066
 54 H    -0.00402    0.00930   -0.01354
 55 H     0.04981    0.04713    0.03066
 56 H     0.04748   -0.04114    0.02268
 57 H    -0.05978    0.08378   -0.00964
 58 H    -0.00069   -0.00564    0.02544
 59 H     0.01793    0.01732   -0.00228
 60 H    -0.06878    0.00854   -0.00270
 61 H     0.00036    0.00824   -0.03892
 62 H    -0.00974   -0.00800   -0.00123
 63 H     0.00259   -0.00773   -0.01253
 64 H     0.01412    0.03969    0.01718
 65 H    -0.01498    0.07808   -0.02826
 66 O     0.06209    0.00111   -0.04873
 67 O     0.02876    0.00213   -0.04567
 68 O    -0.02145    0.01442    0.02438
 69 O    -0.11174   -0.00763   -0.03046
 70 O     0.11036   -0.10407   -0.01529
 71 O     0.07048   -0.01650    0.03368
 72 O     0.05548    0.03856   -0.00024
 73 O     0.00332   -0.16152    0.01829

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.142110    1.485989   14.205240    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445458    3.694902   14.175903    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.742142    1.483788   14.199855    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012128    3.699611   14.177407    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.285417    4.445429   16.326357    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.996328    2.205040   16.328472    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701820    4.448459   16.252135    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.436223    2.207164   16.278111    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731012    5.933229   14.189516    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.016359    8.153027   14.185057    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294712    5.910604   14.204725    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.581301    8.155539   14.176237    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582853    6.657102   16.262607    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292820    8.857940   16.285292    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007386    6.660095   16.297857    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300670    1.470575   14.193076    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581453    3.698910   14.184185    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168357    4.450857   16.237992    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.586622    2.206975   16.353955    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159264    5.931153   14.175808    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442997    8.150811   14.174497    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722666    8.886827   16.257477    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.437012    6.672674   16.288187    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.149355    8.883027   16.255236    ( 0.0000,  0.0000,  0.0000)
  48 H      0.420036    1.714229   19.835917    ( 0.0000,  0.0000,  0.0000)
  49 H      6.264092    2.962891   17.213678    ( 0.0000,  0.0000,  0.0000)
  50 H      6.720715    2.479476   20.036993    ( 0.0000,  0.0000,  0.0000)
  51 H      2.993713    4.633769   19.672419    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170630    4.601795   18.593987    ( 0.0000,  0.0000,  0.0000)
  53 H      0.757660    3.796102   19.699522    ( 0.0000,  0.0000,  0.0000)
  54 H      1.357391    4.713959   18.545391    ( 0.0000,  0.0000,  0.0000)
  55 H      4.730750    1.538746   20.265638    ( 0.0000,  0.0000,  0.0000)
  56 H      4.679220    3.120185   20.290130    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364679    6.013568   19.676633    ( 0.0000,  0.0000,  0.0000)
  58 H      7.366270    6.919770   18.572431    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103226    6.782493   20.147731    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026764    8.941903   19.642680    ( 0.0000,  0.0000,  0.0000)
  61 H      4.219188    8.950515   18.583202    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829716    8.273971   19.710489    ( 0.0000,  0.0000,  0.0000)
  63 H      1.300335    9.246022   18.575139    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634170    5.914786   20.103992    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636836    7.638372   20.102327    ( 0.0000,  0.0000,  0.0000)
  66 O      7.649949    2.561016   19.616708    ( 0.0000,  0.0000,  0.0000)
  67 O      4.016794    4.646895   19.584929    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371467    0.212053   19.569176    ( 0.0000,  0.0000,  0.0000)
  69 O      5.186415    2.339519   20.649995    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509851    6.874653   19.570459    ( 0.0000,  0.0000,  0.0000)
  71 O      4.048672    8.913637   19.572871    ( 0.0000,  0.0000,  0.0000)
  72 O      1.321587    4.683246   19.549290    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110502    6.776343   20.492018    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:32:10  -4.42   +inf  -270.430814    3             
iter:   2  13:32:28  -5.66  -3.70  -270.430675    2             
iter:   3  13:32:46  -6.19  -3.77  -270.430418    2             
iter:   4  13:33:04  -5.45  -3.83  -270.430316    3             
iter:   5  13:33:22  -6.26  -4.04  -270.430124    2             
iter:   6  13:33:40  -6.30  -4.23  -270.430137    2             
iter:   7  13:33:59  -6.71  -4.39  -270.430140    2             
iter:   8  13:34:17  -7.44  -4.59  -270.430123    2             

Converged after 8 iterations.

Dipole moment: (40.199572, -10.937971, 0.098089) |e|*Ang

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

Kinetic:       -608.167566
Potential:     +455.247757
External:        +0.000000
XC:            -128.191513
Entropy (-ST):   -0.517134
Local:          +10.939766
--------------------------
Free energy:   -270.688690
Extrapolated:  -270.430123

Fermi level: -2.24487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50544    0.23281
  0   296     -2.46767    0.22569
  0   297     -2.33394    0.17726
  0   298     -2.01455    0.02271

  1   295     -2.57266    0.24092
  1   296     -2.52268    0.23537
  1   297     -2.41095    0.21009
  1   298     -2.34900    0.18477


No gap

Forces in eV/Ang:
  0 Cu    0.00184    0.00037    0.03934
  1 Cu   -0.00675   -0.00355    0.04555
  2 Cu   -0.00189   -0.00522    0.03977
  3 Cu    0.00477   -0.00267    0.02896
  4 Cu   -0.01349   -0.02254   -0.10300
  5 Cu   -0.00613    0.02757    0.04440
  6 Cu    0.00153   -0.02357   -0.05302
  7 Cu   -0.01288   -0.00056   -0.07002
  8 Cu   -0.00136   -0.00508    0.00095
  9 Cu   -0.00408   -0.00218   -0.00335
 10 Cu    0.00010   -0.00106   -0.00291
 11 Cu   -0.00313   -0.00045   -0.00026
 12 Cu   -0.00311    0.00042    0.00215
 13 Cu   -0.00192    0.00297    0.00084
 14 Cu   -0.00166    0.00110   -0.00086
 15 Cu   -0.00100   -0.00066   -0.00123
 16 Cu    0.00082    0.00304    0.04825
 17 Cu    0.01034    0.00205    0.03984
 18 Cu    0.00507   -0.00012    0.03696
 19 Cu   -0.00547    0.00099    0.03935
 20 Cu   -0.01162   -0.03933   -0.03183
 21 Cu   -0.00058    0.02049   -0.08226
 22 Cu   -0.02215    0.00837   -0.07872
 23 Cu   -0.00007    0.00240   -0.00255
 24 Cu   -0.00253   -0.00020   -0.00379
 25 Cu    0.00354   -0.00110   -0.00066
 26 Cu   -0.00141   -0.00010    0.00027
 27 Cu   -0.00032   -0.00084   -0.00328
 28 Cu    0.00032   -0.00497   -0.00095
 29 Cu    0.00028   -0.00166    0.00105
 30 Cu    0.00233    0.00039    0.04872
 31 Cu    0.00356   -0.00277    0.04913
 32 Cu    0.00929    0.01339   -0.08290
 33 Cu   -0.00168   -0.02025   -0.08026
 34 Cu   -0.00005   -0.00251   -0.00058
 35 Cu    0.00161   -0.00437   -0.00061
 36 Cu    0.00003    0.00198   -0.00045
 37 Cu   -0.00620   -0.00040    0.00099
 38 Cu   -0.00377    0.00538    0.04005
 39 Cu   -0.00390    0.00695    0.05333
 40 Cu   -0.00966    0.00189   -0.09939
 41 Cu    0.00919   -0.00519   -0.07549
 42 Cu    0.01142    0.00775   -0.05240
 43 Cu    0.00095    0.00415    0.00508
 44 Cu   -0.00130   -0.00121   -0.00090
 45 Cu   -0.00140   -0.00128    0.00283
 46 Cu   -0.00405   -0.00280    0.00017
 47 Cu   -0.00274   -0.00525   -0.00339
 48 H     0.00825    0.00769   -0.00186
 49 H    -0.00486    0.00113   -0.00489
 50 H    -0.02534    0.00231    0.01995
 51 H     0.00123    0.00494    0.01281
 52 H     0.00173    0.00348    0.00113
 53 H    -0.01093   -0.01150    0.00030
 54 H    -0.00219    0.00355    0.00040
 55 H     0.02810    0.02850    0.01479
 56 H     0.02269   -0.02139    0.00647
 57 H    -0.01545    0.01674    0.00051
 58 H    -0.00252   -0.00098    0.01124
 59 H    -0.00364    0.00141   -0.00040
 60 H    -0.02944    0.00397    0.00320
 61 H    -0.00408    0.00104   -0.01071
 62 H    -0.01159   -0.01267    0.00386
 63 H     0.00307   -0.00424   -0.01142
 64 H     0.00237    0.00254   -0.00512
 65 H     0.00015    0.02493   -0.00765
 66 O     0.04836   -0.00420   -0.00856
 67 O    -0.00443    0.00316   -0.00225
 68 O    -0.00344    0.01086    0.01084
 69 O    -0.03083   -0.00584   -0.01449
 70 O     0.01265   -0.01010   -0.00340
 71 O     0.03551   -0.01341    0.00291
 72 O     0.01591    0.01188   -0.00928
 73 O     0.02613   -0.00963   -0.00093

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.141926    1.485181   14.205371    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444977    3.694537   14.175462    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741810    1.483359   14.199432    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011707    3.699561   14.177207    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.284753    4.445398   16.326080    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995959    2.204934   16.328258    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.701460    4.448329   16.251696    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435874    2.206722   16.278273    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730952    5.933373   14.189060    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015916    8.153027   14.184831    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294929    5.910655   14.204560    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580838    8.155372   14.176531    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.582355    6.656951   16.262744    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.292406    8.857476   16.285241    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007174    6.659919   16.297515    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.300396    1.470221   14.193236    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581392    3.698288   14.184014    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.168007    4.450743   16.237992    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.585618    2.206539   16.354247    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159426    5.931301   14.176236    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442914    8.150623   14.174383    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.722389    8.886479   16.257745    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.436512    6.672346   16.288035    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.148753    8.882340   16.255093    ( 0.0000,  0.0000,  0.0000)
  48 H      0.422367    1.715603   19.836433    ( 0.0000,  0.0000,  0.0000)
  49 H      6.262442    2.963519   17.213516    ( 0.0000,  0.0000,  0.0000)
  50 H      6.722719    2.480680   20.038459    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994109    4.634730   19.672781    ( 0.0000,  0.0000,  0.0000)
  52 H      4.170969    4.602608   18.594599    ( 0.0000,  0.0000,  0.0000)
  53 H      0.758151    3.796167   19.699241    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358048    4.714384   18.544659    ( 0.0000,  0.0000,  0.0000)
  55 H      4.732506    1.539675   20.266534    ( 0.0000,  0.0000,  0.0000)
  56 H      4.680728    3.119837   20.289996    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364640    6.013273   19.677329    ( 0.0000,  0.0000,  0.0000)
  58 H      7.365611    6.919774   18.574614    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103338    6.782027   20.148162    ( 0.0000,  0.0000,  0.0000)
  60 H      3.026653    8.941644   19.642939    ( 0.0000,  0.0000,  0.0000)
  61 H      4.219414    8.950420   18.583009    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829844    8.273042   19.710323    ( 0.0000,  0.0000,  0.0000)
  63 H      1.301330    9.244746   18.573931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.634798    5.915551   20.103595    ( 0.0000,  0.0000,  0.0000)
  65 H      4.636978    7.639860   20.101634    ( 0.0000,  0.0000,  0.0000)
  66 O      7.652930    2.562526   19.618410    ( 0.0000,  0.0000,  0.0000)
  67 O      4.016451    4.647595   19.585301    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371664    0.211252   19.568268    ( 0.0000,  0.0000,  0.0000)
  69 O      5.187935    2.340003   20.650501    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510170    6.873542   19.571799    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049498    8.912417   19.572941    ( 0.0000,  0.0000,  0.0000)
  72 O      1.322676    4.684070   19.548400    ( 0.0000,  0.0000,  0.0000)
  73 O      5.110376    6.777117   20.491845    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:34:48  -4.93   +inf  -270.430852    2             
iter:   2  13:35:06  -6.22  -3.93  -270.430560    2             
iter:   3  13:35:25  -6.24  -4.01  -270.430543    2             
iter:   4  13:35:43  -6.07  -4.10  -270.430504    2             
iter:   5  13:36:01  -6.63  -4.23  -270.430439    2             
iter:   6  13:36:19  -6.77  -4.44  -270.430423    2             
iter:   7  13:36:37  -6.99  -4.57  -270.430419    2             
iter:   8  13:36:55  -7.26  -4.74  -270.430397    2             
iter:   9  13:37:13  -7.67  -4.91  -270.430398    2             

Converged after 9 iterations.

Dipole moment: (40.075468, -10.776154, 0.099308) |e|*Ang

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

Kinetic:       -607.964904
Potential:     +455.069386
External:        +0.000000
XC:            -128.228025
Entropy (-ST):   -0.517162
Local:          +10.951727
--------------------------
Free energy:   -270.688979
Extrapolated:  -270.430398

Fermi level: -2.24407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50467    0.23281
  0   296     -2.46688    0.22569
  0   297     -2.33317    0.17728
  0   298     -2.01368    0.02270

  1   295     -2.57199    0.24093
  1   296     -2.52197    0.23538
  1   297     -2.41016    0.21009
  1   298     -2.34808    0.18472


No gap

Forces in eV/Ang:
  0 Cu    0.00172    0.00036    0.03784
  1 Cu   -0.00703   -0.00170    0.04406
  2 Cu   -0.00154   -0.00507    0.03804
  3 Cu    0.00479   -0.00086    0.02742
  4 Cu   -0.01316   -0.02102   -0.10480
  5 Cu   -0.00659    0.02767    0.04337
  6 Cu    0.00101   -0.02266   -0.05350
  7 Cu   -0.01239    0.00022   -0.07045
  8 Cu   -0.00131   -0.00088    0.00253
  9 Cu   -0.00166   -0.00133    0.00107
 10 Cu    0.00162    0.00204    0.00281
 11 Cu   -0.00160   -0.00074    0.00037
 12 Cu   -0.00002    0.00093   -0.00084
 13 Cu   -0.00522   -0.00089   -0.00215
 14 Cu   -0.00201    0.00147   -0.00126
 15 Cu    0.00029   -0.00117   -0.00447
 16 Cu    0.00081    0.00298    0.04667
 17 Cu    0.01043   -0.00003    0.03833
 18 Cu    0.00494   -0.00003    0.03584
 19 Cu   -0.00586   -0.00079    0.03795
 20 Cu   -0.01176   -0.04049   -0.03163
 21 Cu   -0.00045    0.01987   -0.08341
 22 Cu   -0.02140    0.00779   -0.07821
 23 Cu    0.00094    0.00012    0.00030
 24 Cu   -0.00081   -0.00102   -0.00129
 25 Cu    0.00235   -0.00336   -0.00015
 26 Cu    0.00049   -0.00089   -0.00272
 27 Cu    0.00046   -0.00063   -0.00198
 28 Cu   -0.00124   -0.00260   -0.00037
 29 Cu   -0.00209   -0.00042    0.00038
 30 Cu    0.00206    0.00043    0.04705
 31 Cu    0.00382   -0.00087    0.04735
 32 Cu    0.00895    0.01348   -0.08173
 33 Cu   -0.00207   -0.01958   -0.08190
 34 Cu   -0.00013   -0.00041   -0.00062
 35 Cu    0.00085   -0.00122    0.00165
 36 Cu   -0.00027   -0.00138   -0.00693
 37 Cu   -0.00360    0.00161    0.00102
 38 Cu   -0.00362    0.00520    0.03848
 39 Cu   -0.00363    0.00517    0.05204
 40 Cu   -0.00993    0.00019   -0.09826
 41 Cu    0.00891   -0.00662   -0.07717
 42 Cu    0.01091    0.00756   -0.05353
 43 Cu   -0.00116    0.00202    0.00186
 44 Cu   -0.00166   -0.00088    0.00135
 45 Cu   -0.00101    0.00029    0.00196
 46 Cu    0.00088   -0.00043   -0.00088
 47 Cu    0.00057   -0.00143   -0.00507
 48 H     0.02442   -0.00851    0.00184
 49 H    -0.00278   -0.00091   -0.00310
 50 H     0.00593    0.00385    0.00869
 51 H    -0.02190    0.00587    0.01029
 52 H     0.00399    0.00217   -0.00123
 53 H     0.00536    0.00431   -0.00256
 54 H     0.00045    0.00822   -0.00576
 55 H     0.02148    0.00896    0.00766
 56 H     0.01855   -0.00372    0.00059
 57 H     0.00441   -0.00946    0.00188
 58 H    -0.00558   -0.00488   -0.00631
 59 H    -0.00884    0.00413    0.00746
 60 H     0.00108    0.00037    0.00240
 61 H     0.00148    0.00300   -0.00414
 62 H    -0.00510   -0.00740   -0.00128
 63 H     0.00246   -0.00941   -0.00849
 64 H    -0.00318    0.00461   -0.00234
 65 H     0.00010    0.01964   -0.00880
 66 O     0.00330   -0.00346   -0.02275
 67 O     0.03224   -0.00526   -0.00047
 68 O    -0.01174    0.01584    0.01292
 69 O    -0.02599   -0.00279   -0.00546
 70 O     0.01119    0.01137    0.01168
 71 O    -0.00055    0.00172   -0.00049
 72 O     0.00116   -0.00395    0.00134
 73 O     0.03055   -0.01754   -0.00006

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.141274    1.483393   14.206007    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443567    3.693619   14.174947    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741076    1.482665   14.199046    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010506    3.699313   14.177096    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283083    4.445524   16.325899    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.994294    2.204174   16.328304    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700109    4.448128   16.250762    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.434939    2.205619   16.278724    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730581    5.933597   14.188320    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014683    8.152835   14.184382    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295242    5.910303   14.204300    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579659    8.154836   14.176825    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580825    6.656348   16.263250    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290943    8.856155   16.285480    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.005972    6.659325   16.297047    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299608    1.469455   14.193718    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580990    3.696906   14.184146    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166993    4.450155   16.237708    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.583263    2.205542   16.355322    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159244    5.931717   14.177277    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442276    8.150182   14.174319    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721394    8.885589   16.258778    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435281    6.671526   16.287895    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147296    8.880687   16.254762    ( 0.0000,  0.0000,  0.0000)
  48 H      0.430439    1.717943   19.837184    ( 0.0000,  0.0000,  0.0000)
  49 H      6.258760    2.964466   17.213356    ( 0.0000,  0.0000,  0.0000)
  50 H      6.728206    2.483393   20.041110    ( 0.0000,  0.0000,  0.0000)
  51 H      2.995355    4.636752   19.674072    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172783    4.603898   18.595172    ( 0.0000,  0.0000,  0.0000)
  53 H      0.760264    3.797376   19.698847    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359039    4.716800   18.543396    ( 0.0000,  0.0000,  0.0000)
  55 H      4.738315    1.541842   20.267363    ( 0.0000,  0.0000,  0.0000)
  56 H      4.686527    3.119576   20.287835    ( 0.0000,  0.0000,  0.0000)
  57 H      0.365128    6.010835   19.679209    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363165    6.918534   18.578478    ( 0.0000,  0.0000,  0.0000)
  59 H      6.104089    6.781582   20.149691    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028345    8.941530   19.643512    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220199    8.951864   18.582371    ( 0.0000,  0.0000,  0.0000)
  62 H      0.830056    8.270883   19.709865    ( 0.0000,  0.0000,  0.0000)
  63 H      1.303972    9.240575   18.570900    ( 0.0000,  0.0000,  0.0000)
  64 H      4.636821    5.917380   20.102662    ( 0.0000,  0.0000,  0.0000)
  65 H      4.639032    7.643136   20.100221    ( 0.0000,  0.0000,  0.0000)
  66 O      7.659651    2.565539   19.619620    ( 0.0000,  0.0000,  0.0000)
  67 O      4.019470    4.647611   19.586239    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371985    0.209764   19.567291    ( 0.0000,  0.0000,  0.0000)
  69 O      5.191210    2.341169   20.650229    ( 0.0000,  0.0000,  0.0000)
  70 O      7.509968    6.871733   19.575641    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050717    8.912370   19.572609    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325524    4.685004   19.547511    ( 0.0000,  0.0000,  0.0000)
  73 O      5.112035    6.778328   20.492160    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:37:45  -4.23   +inf  -270.432276    3             
iter:   2  13:38:03  -5.26  -3.51  -270.431755    3             
iter:   3  13:38:21  -5.97  -3.59  -270.430955    2             
iter:   4  13:38:39  -5.45  -3.77  -270.430800    3             
iter:   5  13:38:58  -5.99  -3.91  -270.430594    3             
iter:   6  13:39:16  -6.25  -4.11  -270.430567    2             
iter:   7  13:39:34  -6.38  -4.29  -270.430503    2             
iter:   8  13:39:52  -6.93  -4.44  -270.430493    2             
iter:   9  13:40:10  -7.02  -4.53  -270.430521    2             
iter:  10  13:40:28  -8.07  -4.73  -270.430501    2             

Converged after 10 iterations.

Dipole moment: (39.820773, -10.677655, 0.098774) |e|*Ang

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

Kinetic:       -608.098579
Potential:     +455.173854
External:        +0.000000
XC:            -128.195338
Entropy (-ST):   -0.517163
Local:          +10.948144
--------------------------
Free energy:   -270.689083
Extrapolated:  -270.430501

Fermi level: -2.24491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50563    0.23283
  0   296     -2.46760    0.22566
  0   297     -2.33404    0.17729
  0   298     -2.01461    0.02272

  1   295     -2.57303    0.24094
  1   296     -2.52274    0.23537
  1   297     -2.41098    0.21008
  1   298     -2.34864    0.18458


No gap

Forces in eV/Ang:
  0 Cu    0.00170    0.00043    0.03702
  1 Cu   -0.00702   -0.00141    0.04315
  2 Cu   -0.00155   -0.00500    0.03736
  3 Cu    0.00479   -0.00064    0.02662
  4 Cu   -0.01383   -0.02105   -0.10645
  5 Cu   -0.00771    0.02760    0.04240
  6 Cu    0.00049   -0.02319   -0.05294
  7 Cu   -0.01212    0.00072   -0.07201
  8 Cu   -0.00224    0.00622    0.00028
  9 Cu    0.00219    0.00051    0.00389
 10 Cu    0.00120    0.00394    0.00670
 11 Cu    0.00187   -0.00120   -0.00001
 12 Cu    0.00234   -0.00345   -0.00451
 13 Cu   -0.00557   -0.00090   -0.00715
 14 Cu   -0.00165   -0.00155   -0.00029
 15 Cu   -0.00195   -0.00030   -0.00972
 16 Cu    0.00091    0.00291    0.04579
 17 Cu    0.01045   -0.00029    0.03763
 18 Cu    0.00496   -0.00014    0.03489
 19 Cu   -0.00579   -0.00102    0.03685
 20 Cu   -0.01204   -0.04087   -0.03273
 21 Cu   -0.00006    0.01922   -0.08448
 22 Cu   -0.01996    0.00689   -0.07641
 23 Cu    0.00097   -0.00439    0.00257
 24 Cu    0.00251   -0.00162    0.00136
 25 Cu   -0.00187   -0.00506   -0.00015
 26 Cu    0.00156   -0.00103   -0.00617
 27 Cu    0.00152   -0.00226   -0.00029
 28 Cu   -0.00264    0.00163   -0.00280
 29 Cu   -0.00278   -0.00017   -0.00188
 30 Cu    0.00209    0.00048    0.04624
 31 Cu    0.00383   -0.00058    0.04662
 32 Cu    0.00844    0.01346   -0.08112
 33 Cu   -0.00331   -0.02140   -0.08256
 34 Cu    0.00020    0.00194   -0.00232
 35 Cu   -0.00128    0.00242    0.00170
 36 Cu   -0.00259   -0.00510   -0.00842
 37 Cu   -0.00087    0.00492   -0.00168
 38 Cu   -0.00373    0.00512    0.03755
 39 Cu   -0.00371    0.00493    0.05116
 40 Cu   -0.01107   -0.00069   -0.09778
 41 Cu    0.00780   -0.00661   -0.08028
 42 Cu    0.00922    0.00739   -0.05309
 43 Cu   -0.00335   -0.00377   -0.00612
 44 Cu   -0.00100    0.00029    0.00158
 45 Cu   -0.00192    0.00227   -0.00617
 46 Cu    0.00381    0.00098   -0.00169
 47 Cu    0.00297    0.00456   -0.00395
 48 H     0.00259    0.02000   -0.00945
 49 H     0.00214   -0.00366   -0.00079
 50 H     0.06150    0.00034   -0.01563
 51 H     0.02877    0.00209    0.00260
 52 H     0.00228    0.00198    0.00516
 53 H     0.00937   -0.00885   -0.00274
 54 H     0.00412    0.00791    0.00925
 55 H    -0.01857   -0.06224   -0.02653
 56 H    -0.01951    0.05278   -0.02284
 57 H     0.00210    0.00493    0.00103
 58 H     0.00055   -0.00809    0.00813
 59 H     0.02174    0.00765    0.00586
 60 H    -0.01033   -0.00235    0.00294
 61 H     0.00011    0.00131    0.00433
 62 H     0.00499    0.01202   -0.00190
 63 H     0.00317   -0.01635    0.04556
 64 H    -0.00663    0.00322    0.00417
 65 H     0.01330   -0.01396    0.00569
 66 O    -0.04858   -0.05906    0.00719
 67 O    -0.03405    0.00045   -0.01401
 68 O    -0.02887    0.01120   -0.03810
 69 O     0.06069    0.01207    0.06389
 70 O     0.03534   -0.00679   -0.02774
 71 O     0.01868    0.00140   -0.00532
 72 O     0.00126    0.01945   -0.01179
 73 O    -0.03470    0.01938   -0.00945

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.141559    1.484174   14.205729    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.444183    3.694020   14.175172    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.741397    1.482968   14.199215    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011030    3.699421   14.177145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.283812    4.445469   16.325978    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.995021    2.204506   16.328284    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.700699    4.448216   16.251169    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.435347    2.206101   16.278527    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730743    5.933499   14.188644    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015221    8.152919   14.184578    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.295105    5.910457   14.204413    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580174    8.155070   14.176697    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581493    6.656611   16.263029    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.291582    8.856732   16.285376    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006497    6.659584   16.297252    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299952    1.469790   14.193508    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.581166    3.697510   14.184088    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167436    4.450412   16.237832    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.584292    2.205977   16.354852    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159324    5.931535   14.176822    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.442555    8.150375   14.174347    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.721829    8.885978   16.258327    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435819    6.671884   16.287956    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.147932    8.881409   16.254907    ( 0.0000,  0.0000,  0.0000)
  48 H      0.426914    1.716921   19.836856    ( 0.0000,  0.0000,  0.0000)
  49 H      6.260368    2.964052   17.213426    ( 0.0000,  0.0000,  0.0000)
  50 H      6.725810    2.482208   20.039952    ( 0.0000,  0.0000,  0.0000)
  51 H      2.994811    4.635869   19.673508    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171991    4.603334   18.594922    ( 0.0000,  0.0000,  0.0000)
  53 H      0.759341    3.796848   19.699019    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358606    4.715745   18.543948    ( 0.0000,  0.0000,  0.0000)
  55 H      4.735778    1.540896   20.267001    ( 0.0000,  0.0000,  0.0000)
  56 H      4.683994    3.119690   20.288779    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364915    6.011900   19.678388    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364233    6.919076   18.576790    ( 0.0000,  0.0000,  0.0000)
  59 H      6.103761    6.781777   20.149024    ( 0.0000,  0.0000,  0.0000)
  60 H      3.027606    8.941580   19.643262    ( 0.0000,  0.0000,  0.0000)
  61 H      4.219856    8.951233   18.582650    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829963    8.271826   19.710065    ( 0.0000,  0.0000,  0.0000)
  63 H      1.302818    9.242397   18.572224    ( 0.0000,  0.0000,  0.0000)
  64 H      4.635937    5.916581   20.103070    ( 0.0000,  0.0000,  0.0000)
  65 H      4.638135    7.641705   20.100838    ( 0.0000,  0.0000,  0.0000)
  66 O      7.656716    2.564223   19.619091    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018151    4.647604   19.585829    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371844    0.210414   19.567718    ( 0.0000,  0.0000,  0.0000)
  69 O      5.189780    2.340660   20.650348    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510056    6.872523   19.573963    ( 0.0000,  0.0000,  0.0000)
  71 O      4.050185    8.912391   19.572754    ( 0.0000,  0.0000,  0.0000)
  72 O      1.324280    4.684596   19.547899    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111310    6.777799   20.492022    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:41:00  -4.85   +inf  -270.433722    3             
iter:   2  13:41:18  -4.99  -3.46  -270.432310    2             
iter:   3  13:41:36  -5.90  -3.56  -270.430788    2             
iter:   4  13:41:54  -6.04  -4.10  -270.430660    3             
iter:   5  13:42:13  -7.15  -4.30  -270.430627    2             
iter:   6  13:42:31  -6.89  -4.27  -270.430636    2             
iter:   7  13:42:49  -7.17  -4.67  -270.430668    2             
iter:   8  13:43:07  -7.76  -4.64  -270.430665    2             

Converged after 8 iterations.

Dipole moment: (39.934359, -10.720993, 0.097187) |e|*Ang

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

Kinetic:       -608.202957
Potential:     +455.278365
External:        +0.000000
XC:            -128.194059
Entropy (-ST):   -0.517096
Local:          +10.946534
--------------------------
Free energy:   -270.689214
Extrapolated:  -270.430665

Fermi level: -2.24496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50554    0.23281
  0   296     -2.46762    0.22565
  0   297     -2.33399    0.17724
  0   298     -2.01480    0.02275

  1   295     -2.57298    0.24094
  1   296     -2.52282    0.23538
  1   297     -2.41122    0.21015
  1   298     -2.34892    0.18470


No gap

Forces in eV/Ang:
  0 Cu    0.00160    0.00022    0.04016
  1 Cu   -0.00686   -0.00139    0.04665
  2 Cu   -0.00171   -0.00530    0.04046
  3 Cu    0.00460   -0.00061    0.02985
  4 Cu   -0.01366   -0.02091   -0.10337
  5 Cu   -0.00698    0.02777    0.04494
  6 Cu    0.00075   -0.02264   -0.05097
  7 Cu   -0.01239    0.00050   -0.06912
  8 Cu   -0.00259    0.00265    0.00216
  9 Cu   -0.00054   -0.00081    0.00281
 10 Cu    0.00067    0.00268    0.00453
 11 Cu    0.00010   -0.00127    0.00011
 12 Cu   -0.00033   -0.00128    0.00106
 13 Cu   -0.00648   -0.00018    0.00152
 14 Cu   -0.00295   -0.00095    0.00363
 15 Cu   -0.00374   -0.00061   -0.00096
 16 Cu    0.00103    0.00313    0.04963
 17 Cu    0.01061   -0.00016    0.04095
 18 Cu    0.00489    0.00005    0.03843
 19 Cu   -0.00568   -0.00101    0.04042
 20 Cu   -0.01197   -0.04105   -0.03061
 21 Cu   -0.00005    0.01936   -0.08203
 22 Cu   -0.02079    0.00692   -0.07560
 23 Cu    0.00039   -0.00276    0.00142
 24 Cu    0.00052   -0.00132   -0.00011
 25 Cu    0.00008   -0.00478   -0.00006
 26 Cu    0.00063   -0.00106   -0.00317
 27 Cu    0.00137   -0.00183    0.00222
 28 Cu   -0.00134   -0.00026    0.00278
 29 Cu   -0.00288   -0.00067    0.00415
 30 Cu    0.00237    0.00035    0.04950
 31 Cu    0.00386   -0.00060    0.05020
 32 Cu    0.00844    0.01360   -0.07949
 33 Cu   -0.00291   -0.02044   -0.07999
 34 Cu   -0.00009    0.00064   -0.00100
 35 Cu   -0.00034    0.00003    0.00198
 36 Cu   -0.00143   -0.00368   -0.00152
 37 Cu   -0.00011    0.00125    0.00004
 38 Cu   -0.00381    0.00542    0.04126
 39 Cu   -0.00395    0.00496    0.05444
 40 Cu   -0.01073   -0.00052   -0.09625
 41 Cu    0.00831   -0.00675   -0.07663
 42 Cu    0.00997    0.00715   -0.05147
 43 Cu   -0.00262   -0.00168   -0.00107
 44 Cu   -0.00166   -0.00053    0.00164
 45 Cu   -0.00278    0.00122    0.00390
 46 Cu    0.00061   -0.00067    0.00461
 47 Cu    0.00059    0.00154    0.00246
 48 H     0.00471    0.00682   -0.00432
 49 H     0.00093   -0.00241   -0.00123
 50 H     0.03069    0.00077   -0.00735
 51 H     0.00510    0.00112    0.00514
 52 H     0.00196    0.00020    0.00216
 53 H     0.00416   -0.00673   -0.00102
 54 H     0.00111    0.00520    0.00394
 55 H    -0.00683   -0.03184   -0.01286
 56 H    -0.00891    0.02710   -0.01050
 57 H     0.00235   -0.00018   -0.00054
 58 H     0.00008   -0.00551   -0.00172
 59 H     0.00784    0.00582    0.00499
 60 H    -0.00792   -0.00052    0.00242
 61 H    -0.00015    0.00103    0.00115
 62 H     0.00159    0.00560   -0.00040
 63 H     0.00108   -0.00850    0.02440
 64 H    -0.00598    0.00042    0.00204
 65 H     0.00635   -0.00118    0.00033
 66 O    -0.01076   -0.01800    0.00532
 67 O     0.00096    0.00118   -0.00773
 68 O    -0.01017    0.00844   -0.01398
 69 O     0.02265    0.00379    0.02006
 70 O     0.01567    0.00159   -0.01235
 71 O     0.01099    0.00059   -0.00309
 72 O     0.00084    0.00899   -0.00307
 73 O     0.00285   -0.00193   -0.00449

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  HO       H |  
 |   H|O      H    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     1.140594    1.483256   14.206435    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442729    3.693312   14.175205    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740632    1.482721   14.199522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009831    3.698986   14.177410    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282085    4.445051   16.326673    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992982    2.203705   16.329206    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698933    4.447753   16.251188    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433939    2.205149   16.278951    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729938    5.933292   14.188385    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014004    8.152516   14.184393    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294727    5.909623   14.204333    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578971    8.154512   14.176693    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579872    6.655847   16.263610    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289885    8.855583   16.285941    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004710    6.658855   16.297583    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.299076    1.469319   14.194003    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580383    3.696521   14.184578    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166011    4.449546   16.237771    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582384    2.205181   16.355839    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158400    5.931566   14.177461    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441553    8.150032   14.174545    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720267    8.885218   16.259481    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434222    6.671128   16.288234    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146385    8.880247   16.254788    ( 0.0000,  0.0000,  0.0000)
  48 H      0.434916    1.717975   19.836920    ( 0.0000,  0.0000,  0.0000)
  49 H      6.258114    2.963822   17.213916    ( 0.0000,  0.0000,  0.0000)
  50 H      6.733250    2.482848   20.039849    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998756    4.636440   19.672610    ( 0.0000,  0.0000,  0.0000)
  52 H      4.177132    4.602896   18.595263    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763120    3.796991   19.699085    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359052    4.718644   18.543844    ( 0.0000,  0.0000,  0.0000)
  55 H      4.740305    1.541299   20.266308    ( 0.0000,  0.0000,  0.0000)
  56 H      4.689895    3.121666   20.286549    ( 0.0000,  0.0000,  0.0000)
  57 H      0.363980    6.010919   19.679546    ( 0.0000,  0.0000,  0.0000)
  58 H      7.360483    6.916337   18.579395    ( 0.0000,  0.0000,  0.0000)
  59 H      6.105002    6.782530   20.151526    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028919    8.942329   19.641905    ( 0.0000,  0.0000,  0.0000)
  61 H      4.223555    8.955685   18.582616    ( 0.0000,  0.0000,  0.0000)
  62 H      0.831356    8.270288   19.708810    ( 0.0000,  0.0000,  0.0000)
  63 H      1.304964    9.238951   18.571621    ( 0.0000,  0.0000,  0.0000)
  64 H      4.637030    5.918080   20.103457    ( 0.0000,  0.0000,  0.0000)
  65 H      4.640587    7.643575   20.100992    ( 0.0000,  0.0000,  0.0000)
  66 O      7.664214    2.563461   19.619346    ( 0.0000,  0.0000,  0.0000)
  67 O      4.020800    4.647527   19.585156    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371819    0.209275   19.566191    ( 0.0000,  0.0000,  0.0000)
  69 O      5.194891    2.341735   20.650129    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510693    6.870688   19.574715    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053219    8.913681   19.572286    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326773    4.686510   19.547389    ( 0.0000,  0.0000,  0.0000)
  73 O      5.111933    6.778964   20.493167    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:43:38  -4.19   +inf  -270.432396    3             
iter:   2  13:43:57  -5.38  -3.50  -270.431454    3             
iter:   3  13:44:15  -5.77  -3.72  -270.431173    3             
iter:   4  13:44:33  -5.92  -3.71  -270.431058    3             
iter:   5  13:44:51  -5.89  -3.91  -270.430764    3             
iter:   6  13:45:09  -6.20  -4.14  -270.430766    2             
iter:   7  13:45:27  -6.07  -4.26  -270.430796    2             
iter:   8  13:45:46  -7.47  -4.43  -270.430756    2             

Converged after 8 iterations.

Dipole moment: (39.603084, -10.845109, 0.098048) |e|*Ang

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

Kinetic:       -607.946311
Potential:     +455.052592
External:        +0.000000
XC:            -128.236652
Entropy (-ST):   -0.517170
Local:          +10.958201
--------------------------
Free energy:   -270.689341
Extrapolated:  -270.430756

Fermi level: -2.24424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50491    0.23282
  0   296     -2.46694    0.22566
  0   297     -2.33321    0.17721
  0   298     -2.01414    0.02276

  1   295     -2.57246    0.24095
  1   296     -2.52218    0.23539
  1   297     -2.41054    0.21016
  1   298     -2.34789    0.18454


No gap

Forces in eV/Ang:
  0 Cu    0.00220    0.00060    0.04206
  1 Cu   -0.00706   -0.00135    0.04766
  2 Cu   -0.00163   -0.00469    0.04201
  3 Cu    0.00522   -0.00060    0.03109
  4 Cu   -0.01527   -0.02153   -0.10574
  5 Cu   -0.00781    0.02771    0.04524
  6 Cu   -0.00002   -0.02352   -0.05300
  7 Cu   -0.01341    0.00025   -0.07173
  8 Cu   -0.00021    0.00316   -0.00244
  9 Cu    0.00331    0.00186    0.00116
 10 Cu   -0.00143    0.00045    0.00287
 11 Cu    0.00105   -0.00034   -0.00276
 12 Cu    0.00460   -0.00003    0.00177
 13 Cu   -0.00363   -0.00026   -0.00062
 14 Cu   -0.00303    0.00015    0.00488
 15 Cu   -0.00288   -0.00086   -0.00173
 16 Cu    0.00034    0.00265    0.05014
 17 Cu    0.00982    0.00000    0.04215
 18 Cu    0.00552   -0.00055    0.03963
 19 Cu   -0.00571   -0.00086    0.04155
 20 Cu   -0.01317   -0.04107   -0.03293
 21 Cu   -0.00133    0.01914   -0.08522
 22 Cu   -0.01997    0.00639   -0.07589
 23 Cu   -0.00118   -0.00322    0.00181
 24 Cu    0.00276   -0.00138    0.00130
 25 Cu   -0.00109   -0.00094    0.00112
 26 Cu    0.00401   -0.00088   -0.00255
 27 Cu    0.00524    0.00131    0.00273
 28 Cu    0.00427   -0.00097    0.00337
 29 Cu    0.00143    0.00029    0.00557
 30 Cu    0.00169    0.00044    0.05077
 31 Cu    0.00345   -0.00057    0.05082
 32 Cu    0.00877    0.01343   -0.07988
 33 Cu   -0.00305   -0.02216   -0.08103
 34 Cu    0.00091   -0.00103   -0.00406
 35 Cu    0.00078    0.00403   -0.00217
 36 Cu   -0.00191   -0.00011    0.00143
 37 Cu    0.00222    0.00157    0.00245
 38 Cu   -0.00371    0.00473    0.04193
 39 Cu   -0.00315    0.00519    0.05613
 40 Cu   -0.01065   -0.00034   -0.09557
 41 Cu    0.00696   -0.00636   -0.07936
 42 Cu    0.00908    0.00704   -0.05130
 43 Cu   -0.00048   -0.00271   -0.00477
 44 Cu   -0.00147    0.00040    0.00107
 45 Cu   -0.00487   -0.00001    0.00272
 46 Cu   -0.00122    0.00239    0.00555
 47 Cu    0.00062    0.00043   -0.00042
 48 H     0.03261   -0.04215    0.00858
 49 H     0.00028   -0.00341    0.00067
 50 H     0.04065   -0.00789   -0.00437
 51 H    -0.03054    0.00033    0.00039
 52 H     0.00320    0.00002   -0.01863
 53 H     0.02189    0.00978   -0.00915
 54 H     0.00592    0.00885   -0.01107
 55 H     0.01474    0.00393    0.00361
 56 H     0.01440   -0.00565    0.00349
 57 H     0.03281   -0.03713    0.00121
 58 H    -0.00382   -0.00901   -0.04104
 59 H     0.00607    0.00310    0.01003
 60 H     0.04807   -0.00232    0.00074
 61 H     0.00555    0.00287   -0.00793
 62 H    -0.00544   -0.00700    0.00356
 63 H    -0.00097   -0.00405   -0.02896
 64 H    -0.00401    0.00321    0.00152
 65 H     0.00227   -0.00217   -0.00173
 66 O    -0.05381    0.03707   -0.02589
 67 O     0.04051    0.00557    0.02028
 68 O     0.01263    0.00884    0.04470
 69 O    -0.03088    0.00324   -0.00073
 70 O    -0.00822    0.05092    0.03203
 71 O    -0.07110   -0.00115    0.01385
 72 O    -0.01874   -0.01991    0.01756
 73 O     0.00165    0.00162   -0.01008

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140121    1.483045   14.206671    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442139    3.693082   14.175268    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740229    1.482708   14.199837    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009327    3.698736   14.177499    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281572    4.444885   16.327729    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991794    2.203500   16.330280    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697877    4.447562   16.251810    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433010    2.204761   16.279402    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729394    5.933015   14.188375    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013597    8.152213   14.184259    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294466    5.909028   14.204392    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578633    8.154234   14.176474    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579576    6.655488   16.264160    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289542    8.854801   16.286639    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.003972    6.658450   16.298596    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298809    1.469041   14.194015    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580108    3.696230   14.184798    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165387    4.449239   16.238462    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581942    2.204841   16.356576    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.157914    5.931474   14.177530    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.440945    8.149952   14.174661    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719132    8.884827   16.260470    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433226    6.670873   16.289343    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145707    8.879611   16.255171    ( 0.0000,  0.0000,  0.0000)
  48 H      0.438787    1.718761   19.836059    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257343    2.963462   17.213910    ( 0.0000,  0.0000,  0.0000)
  50 H      6.737026    2.482510   20.039301    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000243    4.636127   19.673269    ( 0.0000,  0.0000,  0.0000)
  52 H      4.178253    4.602455   18.594225    ( 0.0000,  0.0000,  0.0000)
  53 H      0.764598    3.796779   19.698909    ( 0.0000,  0.0000,  0.0000)
  54 H      1.358971    4.720729   18.544739    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743001    1.541222   20.264560    ( 0.0000,  0.0000,  0.0000)
  56 H      4.692910    3.122282   20.283886    ( 0.0000,  0.0000,  0.0000)
  57 H      0.364308    6.010238   19.680028    ( 0.0000,  0.0000,  0.0000)
  58 H      7.359215    6.914358   18.578727    ( 0.0000,  0.0000,  0.0000)
  59 H      6.107650    6.783527   20.152397    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029755    8.942942   19.642291    ( 0.0000,  0.0000,  0.0000)
  61 H      4.223499    8.957945   18.582248    ( 0.0000,  0.0000,  0.0000)
  62 H      0.831246    8.270150   19.709571    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305975    9.236945   18.572023    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638273    5.918909   20.103590    ( 0.0000,  0.0000,  0.0000)
  65 H      4.642718    7.644002   20.101054    ( 0.0000,  0.0000,  0.0000)
  66 O      7.667034    2.564120   19.618323    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022667    4.647962   19.584860    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372234    0.209050   19.567104    ( 0.0000,  0.0000,  0.0000)
  69 O      5.196099    2.341975   20.649280    ( 0.0000,  0.0000,  0.0000)
  70 O      7.510934    6.871404   19.574637    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053138    8.914021   19.571672    ( 0.0000,  0.0000,  0.0000)
  72 O      1.326913    4.687034   19.548267    ( 0.0000,  0.0000,  0.0000)
  73 O      5.114071    6.779697   20.492861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:46:17  -4.55   +inf  -270.433203    3             
iter:   2  13:46:35  -5.28  -3.55  -270.432220    3             
iter:   3  13:46:53  -5.92  -3.70  -270.431173    2             
iter:   4  13:47:12  -5.83  -3.93  -270.430988    3             
iter:   5  13:47:30  -5.78  -4.11  -270.431040    2             
iter:   6  13:47:48  -6.49  -4.29  -270.430951    2             
iter:   7  13:48:06  -6.14  -4.42  -270.430933    2             
iter:   8  13:48:24  -6.87  -4.54  -270.430951    2             
iter:   9  13:48:42  -6.74  -4.60  -270.430907    2             
iter:  10  13:49:00  -7.81  -4.97  -270.430906    2             

Converged after 10 iterations.

Dipole moment: (39.458851, -10.878129, 0.098033) |e|*Ang

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

Kinetic:       -608.116423
Potential:     +455.194903
External:        +0.000000
XC:            -128.194555
Entropy (-ST):   -0.517200
Local:          +10.943770
--------------------------
Free energy:   -270.689506
Extrapolated:  -270.430906

Fermi level: -2.24512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50611    0.23287
  0   296     -2.46803    0.22571
  0   297     -2.33447    0.17740
  0   298     -2.01488    0.02273

  1   295     -2.57342    0.24096
  1   296     -2.52323    0.23541
  1   297     -2.41137    0.21014
  1   298     -2.34848    0.18440


No gap

Forces in eV/Ang:
  0 Cu    0.00177    0.00069    0.03827
  1 Cu   -0.00708   -0.00133    0.04437
  2 Cu   -0.00161   -0.00486    0.03888
  3 Cu    0.00501   -0.00061    0.02794
  4 Cu   -0.01524   -0.02182   -0.10456
  5 Cu   -0.00789    0.02794    0.04549
  6 Cu   -0.00020   -0.02328   -0.05129
  7 Cu   -0.01367    0.00103   -0.06988
  8 Cu   -0.00136    0.00426   -0.00124
  9 Cu    0.00432    0.00202    0.00399
 10 Cu    0.00087   -0.00129    0.00589
 11 Cu    0.00285   -0.00049    0.00250
 12 Cu    0.00010   -0.00307   -0.00780
 13 Cu   -0.00077   -0.00251   -0.00900
 14 Cu    0.00050   -0.00162   -0.00202
 15 Cu   -0.00224   -0.00060   -0.00634
 16 Cu    0.00070    0.00271    0.04725
 17 Cu    0.01042   -0.00014    0.03909
 18 Cu    0.00511   -0.00048    0.03608
 19 Cu   -0.00573   -0.00101    0.03804
 20 Cu   -0.01313   -0.04189   -0.03264
 21 Cu   -0.00108    0.01844   -0.08359
 22 Cu   -0.02024    0.00558   -0.07568
 23 Cu    0.00090   -0.00249    0.00730
 24 Cu    0.00136   -0.00076    0.00844
 25 Cu   -0.00442   -0.00039    0.00479
 26 Cu    0.00022   -0.00053   -0.00012
 27 Cu   -0.00130   -0.00198   -0.00351
 28 Cu   -0.00463    0.00499   -0.00569
 29 Cu   -0.00081    0.00065   -0.00681
 30 Cu    0.00212    0.00068    0.04745
 31 Cu    0.00373   -0.00058    0.04816
 32 Cu    0.00827    0.01382   -0.08039
 33 Cu   -0.00416   -0.02222   -0.08102
 34 Cu   -0.00204    0.00054    0.00216
 35 Cu   -0.00259    0.00290    0.00116
 36 Cu   -0.00282   -0.00350   -0.00600
 37 Cu   -0.00193    0.00115   -0.00439
 38 Cu   -0.00365    0.00500    0.03920
 39 Cu   -0.00369    0.00495    0.05258
 40 Cu   -0.01111   -0.00106   -0.09735
 41 Cu    0.00607   -0.00661   -0.07849
 42 Cu    0.00807    0.00670   -0.05173
 43 Cu    0.00011   -0.00502   -0.00352
 44 Cu    0.00307   -0.00076    0.00302
 45 Cu    0.00180    0.00158   -0.01103
 46 Cu    0.00556    0.00037   -0.00446
 47 Cu    0.00099    0.00616   -0.00189
 48 H     0.01803   -0.03255    0.00357
 49 H     0.00225   -0.00392    0.00177
 50 H     0.01818   -0.00710    0.00282
 51 H    -0.01550    0.00183   -0.00410
 52 H    -0.00727    0.00493    0.00360
 53 H     0.01043    0.00327   -0.00635
 54 H     0.00777    0.00600   -0.00845
 55 H     0.00602    0.00453    0.00254
 56 H     0.00713   -0.01113    0.00552
 57 H     0.01830   -0.00866   -0.00107
 58 H     0.00461   -0.00442   -0.02007
 59 H     0.00759   -0.00096    0.00097
 60 H     0.02448   -0.00356    0.00229
 61 H     0.00114   -0.00364   -0.01236
 62 H    -0.00443   -0.00094    0.00648
 63 H    -0.00186    0.00049   -0.01858
 64 H     0.00588    0.00575   -0.00050
 65 H     0.00079   -0.00291   -0.00441
 66 O    -0.03228    0.01613   -0.01320
 67 O     0.01752    0.00511   -0.00454
 68 O     0.00507    0.00250    0.02022
 69 O    -0.00908    0.00471    0.00809
 70 O     0.00928    0.00676    0.00385
 71 O    -0.02590    0.00476    0.02115
 72 O    -0.00369   -0.00397    0.01451
 73 O    -0.01150   -0.00446    0.00130

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140157    1.483715   14.206433    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.442958    3.693387   14.175694    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740560    1.482776   14.200522    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009968    3.698746   14.177658    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282145    4.444734   16.326955    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991731    2.203743   16.329260    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698161    4.447616   16.251944    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432785    2.205030   16.278613    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729853    5.932652   14.189233    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014185    8.152102   14.185023    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294437    5.908818   14.204870    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579134    8.154235   14.176189    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580367    6.655375   16.263910    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289715    8.855424   16.286131    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004372    6.658691   16.298448    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469172   14.193909    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580253    3.696645   14.184822    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.448986   16.238006    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.582247    2.205287   16.355746    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158308    5.930974   14.176995    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441507    8.149953   14.175018    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719538    8.885216   16.259577    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434359    6.671050   16.289716    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146397    8.880434   16.255421    ( 0.0000,  0.0000,  0.0000)
  48 H      0.437018    1.717967   19.835281    ( 0.0000,  0.0000,  0.0000)
  49 H      6.258156    2.963074   17.213305    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735986    2.481671   20.040994    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998737    4.636529   19.675463    ( 0.0000,  0.0000,  0.0000)
  52 H      4.174281    4.603668   18.594048    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763824    3.796195   19.697740    ( 0.0000,  0.0000,  0.0000)
  54 H      1.359599    4.721098   18.545101    ( 0.0000,  0.0000,  0.0000)
  55 H      4.742955    1.540367   20.264333    ( 0.0000,  0.0000,  0.0000)
  56 H      4.691145    3.121097   20.283826    ( 0.0000,  0.0000,  0.0000)
  57 H      0.366897    6.010379   19.679317    ( 0.0000,  0.0000,  0.0000)
  58 H      7.362064    6.914401   18.576172    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109427    6.783604   20.151461    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030025    8.942258   19.644802    ( 0.0000,  0.0000,  0.0000)
  61 H      4.220243    8.954756   18.581844    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829492    8.271744   19.711634    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305160    9.237017   18.572931    ( 0.0000,  0.0000,  0.0000)
  64 H      4.638241    5.918734   20.102817    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643250    7.643201   20.100054    ( 0.0000,  0.0000,  0.0000)
  66 O      7.663560    2.563909   19.616854    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022097    4.649141   19.584862    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371615    0.210276   19.568861    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193621    2.341582   20.650947    ( 0.0000,  0.0000,  0.0000)
  70 O      7.512933    6.872355   19.573190    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051900    8.913710   19.572298    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325853    4.686541   19.549036    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115295    6.779322   20.491299    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:49:32  -4.55   +inf  -270.432247    3             
iter:   2  13:49:50  -5.79  -3.68  -270.431523    3             
iter:   3  13:50:08  -5.60  -3.83  -270.431157    3             
iter:   4  13:50:27  -5.98  -4.03  -270.431212    2             
iter:   5  13:50:45  -6.87  -4.15  -270.431172    2             
iter:   6  13:51:03  -6.63  -4.28  -270.431165    2             
iter:   7  13:51:21  -6.52  -4.36  -270.431113    2             
iter:   8  13:51:39  -7.47  -4.41  -270.431097    2             

Converged after 8 iterations.

Dipole moment: (39.637906, -10.848365, 0.099269) |e|*Ang

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

Kinetic:       -607.911264
Potential:     +455.001902
External:        +0.000000
XC:            -128.197796
Entropy (-ST):   -0.517222
Local:          +10.934672
--------------------------
Free energy:   -270.689708
Extrapolated:  -270.431097

Fermi level: -2.24531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50626    0.23287
  0   296     -2.46803    0.22566
  0   297     -2.33471    0.17743
  0   298     -2.01504    0.02272

  1   295     -2.57348    0.24095
  1   296     -2.52312    0.23537
  1   297     -2.41141    0.21009
  1   298     -2.34883    0.18448


No gap

Forces in eV/Ang:
  0 Cu    0.00166   -0.00055    0.03428
  1 Cu   -0.00640   -0.00213    0.04108
  2 Cu   -0.00207   -0.00604    0.03341
  3 Cu    0.00414   -0.00123    0.02429
  4 Cu   -0.01446   -0.02210   -0.10206
  5 Cu   -0.00675    0.02754    0.04701
  6 Cu    0.00013   -0.02299   -0.05090
  7 Cu   -0.01404   -0.00035   -0.06784
  8 Cu   -0.00118    0.00049   -0.00429
  9 Cu    0.00193   -0.00060   -0.00343
 10 Cu   -0.00015    0.00013   -0.00564
 11 Cu   -0.00003   -0.00122   -0.00145
 12 Cu   -0.00431   -0.00418   -0.00534
 13 Cu    0.00277    0.00177   -0.00344
 14 Cu    0.00228   -0.00409   -0.00756
 15 Cu    0.00168    0.00097   -0.00588
 16 Cu    0.00169    0.00367    0.04404
 17 Cu    0.01069    0.00044    0.03436
 18 Cu    0.00478    0.00073    0.03264
 19 Cu   -0.00533   -0.00025    0.03507
 20 Cu   -0.01474   -0.04231   -0.03197
 21 Cu   -0.00083    0.01971   -0.08190
 22 Cu   -0.02208    0.00585   -0.07696
 23 Cu    0.00001    0.00010   -0.00246
 24 Cu    0.00035   -0.00113   -0.00339
 25 Cu   -0.00285    0.00214   -0.00190
 26 Cu   -0.00008   -0.00052    0.00084
 27 Cu   -0.00281   -0.00029   -0.00971
 28 Cu   -0.00213    0.00219   -0.00854
 29 Cu    0.00192   -0.00191   -0.01003
 30 Cu    0.00272   -0.00026    0.04336
 31 Cu    0.00389   -0.00114    0.04416
 32 Cu    0.00758    0.01396   -0.08078
 33 Cu   -0.00402   -0.02144   -0.07995
 34 Cu   -0.00132    0.00028   -0.00196
 35 Cu   -0.00216   -0.00001   -0.00405
 36 Cu   -0.00060    0.00083   -0.00784
 37 Cu   -0.00550   -0.00010   -0.00641
 38 Cu   -0.00432    0.00586    0.03495
 39 Cu   -0.00434    0.00563    0.04786
 40 Cu   -0.01032   -0.00062   -0.09863
 41 Cu    0.00807   -0.00701   -0.07608
 42 Cu    0.01011    0.00692   -0.05170
 43 Cu   -0.00016   -0.00002   -0.00147
 44 Cu   -0.00059   -0.00191   -0.00337
 45 Cu    0.00169    0.00191   -0.01018
 46 Cu   -0.00143   -0.00188   -0.01212
 47 Cu   -0.00243    0.00079   -0.00760
 48 H    -0.01145    0.01197   -0.01103
 49 H    -0.00106   -0.00297    0.00044
 50 H    -0.01227   -0.00195    0.01161
 51 H     0.01823    0.00248   -0.00369
 52 H    -0.00513    0.00647   -0.00979
 53 H    -0.00334   -0.00174   -0.00063
 54 H     0.00709    0.00271    0.00679
 55 H     0.00185    0.00501    0.00324
 56 H    -0.00127   -0.00316    0.00270
 57 H     0.00058    0.01453   -0.00306
 58 H     0.01223   -0.00238    0.01057
 59 H    -0.00102   -0.00401   -0.00497
 60 H    -0.01724    0.00081    0.00583
 61 H    -0.00639   -0.00636    0.00656
 62 H    -0.00013    0.00817    0.00649
 63 H     0.00105    0.00058    0.00964
 64 H     0.01303    0.00050   -0.00392
 65 H     0.00424   -0.00102   -0.00109
 66 O     0.02779   -0.02529    0.00331
 67 O    -0.02580   -0.00612    0.01990
 68 O    -0.00249   -0.00323   -0.01115
 69 O     0.00911   -0.00406   -0.00778
 70 O     0.00440   -0.01812   -0.00879
 71 O     0.02629    0.01122   -0.00768
 72 O     0.00860   -0.00121   -0.00588
 73 O    -0.00263    0.00266    0.00921

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140101    1.483858   14.205930    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443431    3.693385   14.175386    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740573    1.482758   14.200075    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010182    3.698664   14.177249    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282060    4.444358   16.326134    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991961    2.204010   16.328543    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698484    4.447247   16.251441    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432889    2.205085   16.277949    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730062    5.932538   14.189046    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014481    8.151999   14.184802    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294360    5.909050   14.204696    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579423    8.154159   14.176218    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580546    6.655458   16.263155    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289805    8.855778   16.285425    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004860    6.658653   16.297577    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469158   14.193512    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580244    3.696786   14.184261    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449007   16.237270    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581792    2.205401   16.355099    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158496    5.930819   14.176682    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441594    8.149754   14.174790    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719748    8.885518   16.258696    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434512    6.671000   16.288799    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146384    8.880647   16.254825    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436675    1.717575   19.834656    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257991    2.962874   17.213203    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735976    2.481485   20.042509    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998110    4.637217   19.676185    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172346    4.604939   18.594563    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763536    3.796156   19.697273    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360762    4.721510   18.545035    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743267    1.540090   20.264683    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690691    3.120726   20.284079    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368409    6.010617   19.679123    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363898    6.914272   18.576240    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109768    6.783245   20.150992    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029755    8.941913   19.646267    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218773    8.953014   18.581802    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828842    8.272613   19.712818    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305137    9.236811   18.573038    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639140    5.918831   20.102167    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643599    7.643255   20.099241    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662900    2.563605   19.616778    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021430    4.649051   19.585424    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371330    0.210707   19.569149    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193503    2.341509   20.651156    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513770    6.872178   19.573257    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051438    8.913783   19.572713    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325807    4.686446   19.548957    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115598    6.779459   20.490898    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:52:11  -4.66   +inf  -270.436343    3             
iter:   2  13:52:29  -4.96  -3.40  -270.433203    3             
iter:   3  13:52:47  -5.67  -3.59  -270.431535    2             
iter:   4  13:53:05  -6.13  -3.95  -270.431249    3             
iter:   5  13:53:23  -6.18  -4.20  -270.431204    2             
iter:   6  13:53:42  -7.02  -4.49  -270.431201    2             
iter:   7  13:54:00  -6.76  -4.55  -270.431182    2             
iter:   8  13:54:18  -7.38  -4.68  -270.431195    2             
iter:   9  13:54:36  -7.28  -4.77  -270.431190    2             
iter:  10  13:54:54  -8.45  -5.14  -270.431188    2             

Converged after 10 iterations.

Dipole moment: (39.685490, -10.850870, 0.097871) |e|*Ang

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

Kinetic:       -608.229753
Potential:     +455.294231
External:        +0.000000
XC:            -128.182753
Entropy (-ST):   -0.517132
Local:          +10.945653
--------------------------
Free energy:   -270.689755
Extrapolated:  -270.431188

Fermi level: -2.24515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50588    0.23283
  0   296     -2.46760    0.22561
  0   297     -2.33427    0.17728
  0   298     -2.01505    0.02276

  1   295     -2.57339    0.24095
  1   296     -2.52289    0.23536
  1   297     -2.41141    0.21015
  1   298     -2.34878    0.18453


No gap

Forces in eV/Ang:
  0 Cu    0.00172    0.00027    0.03836
  1 Cu   -0.00684   -0.00162    0.04489
  2 Cu   -0.00170   -0.00523    0.03835
  3 Cu    0.00473   -0.00076    0.02814
  4 Cu   -0.01428   -0.02201   -0.10364
  5 Cu   -0.00703    0.02733    0.04648
  6 Cu   -0.00018   -0.02322   -0.05209
  7 Cu   -0.01397   -0.00022   -0.06835
  8 Cu   -0.00034    0.00067   -0.00045
  9 Cu   -0.00031   -0.00034   -0.00053
 10 Cu    0.00012   -0.00101   -0.00211
 11 Cu   -0.00004   -0.00040   -0.00040
 12 Cu   -0.00060    0.00114   -0.00084
 13 Cu   -0.00051   -0.00221   -0.00160
 14 Cu   -0.00013    0.00071    0.00032
 15 Cu   -0.00136    0.00028   -0.00133
 16 Cu    0.00099    0.00302    0.04762
 17 Cu    0.01049   -0.00002    0.03880
 18 Cu    0.00497    0.00004    0.03661
 19 Cu   -0.00567   -0.00080    0.03849
 20 Cu   -0.01346   -0.04196   -0.03139
 21 Cu   -0.00096    0.01909   -0.08253
 22 Cu   -0.02172    0.00643   -0.07670
 23 Cu   -0.00033   -0.00019   -0.00013
 24 Cu   -0.00075    0.00042   -0.00070
 25 Cu   -0.00048   -0.00006   -0.00098
 26 Cu   -0.00045    0.00040   -0.00051
 27 Cu   -0.00144   -0.00056   -0.00111
 28 Cu   -0.00112    0.00005   -0.00138
 29 Cu   -0.00122   -0.00048    0.00064
 30 Cu    0.00227    0.00037    0.04751
 31 Cu    0.00376   -0.00075    0.04802
 32 Cu    0.00772    0.01317   -0.08076
 33 Cu   -0.00324   -0.02097   -0.08098
 34 Cu   -0.00071   -0.00019   -0.00050
 35 Cu   -0.00059    0.00027   -0.00023
 36 Cu   -0.00062    0.00017   -0.00069
 37 Cu    0.00098   -0.00071   -0.00255
 38 Cu   -0.00382    0.00535    0.03905
 39 Cu   -0.00382    0.00515    0.05239
 40 Cu   -0.01047   -0.00070   -0.09760
 41 Cu    0.00759   -0.00710   -0.07595
 42 Cu    0.01014    0.00671   -0.05204
 43 Cu   -0.00081   -0.00070   -0.00085
 44 Cu    0.00039    0.00002   -0.00128
 45 Cu    0.00047   -0.00167   -0.00011
 46 Cu    0.00070   -0.00059   -0.00123
 47 Cu   -0.00066    0.00083   -0.00129
 48 H    -0.00883    0.01543   -0.01080
 49 H    -0.00032   -0.00205    0.00099
 50 H    -0.01055    0.00013    0.00558
 51 H     0.01773    0.00140   -0.00095
 52 H     0.00393    0.00300   -0.01684
 53 H    -0.00279   -0.00122   -0.00132
 54 H     0.00480    0.00057    0.00779
 55 H     0.00021    0.00446    0.00197
 56 H     0.00028   -0.00006    0.00071
 57 H    -0.00295    0.01081    0.00168
 58 H     0.00597   -0.00017    0.00775
 59 H    -0.00347   -0.00113   -0.00290
 60 H    -0.02020    0.00230    0.00140
 61 H    -0.00577   -0.00016    0.01474
 62 H     0.00228    0.00381    0.00185
 63 H     0.00250   -0.00171    0.01121
 64 H     0.00612   -0.00094   -0.00063
 65 H     0.00136    0.00129    0.00255
 66 O     0.02700   -0.02456    0.00207
 67 O    -0.02244   -0.00249    0.01898
 68 O    -0.00108   -0.00462   -0.01435
 69 O     0.01108   -0.00417   -0.00357
 70 O     0.00146   -0.01661   -0.00642
 71 O     0.03268    0.00550   -0.01989
 72 O     0.00761    0.00084   -0.01096
 73 O     0.00205    0.00139    0.00447

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.139874    1.484428   14.203921    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.445321    3.693378   14.174151    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740625    1.482688   14.198284    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011037    3.698336   14.175611    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.281722    4.442853   16.322849    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992883    2.205081   16.325674    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.699777    4.445772   16.249429    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.433303    2.205306   16.275292    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730901    5.932083   14.188300    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.015664    8.151588   14.183916    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294053    5.909977   14.203998    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.580577    8.153856   14.176332    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.581266    6.655792   16.260134    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.290162    8.857197   16.282600    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.006812    6.658500   16.294095    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298935    1.469104   14.191925    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580208    3.697347   14.182020    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165608    4.449091   16.234325    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.579974    2.205856   16.352512    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.159248    5.930199   14.175430    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441942    8.148956   14.173881    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.720586    8.886726   16.255175    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.435124    6.670798   16.285130    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146329    8.881496   16.252443    ( 0.0000,  0.0000,  0.0000)
  48 H      0.435303    1.716010   19.832156    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257331    2.962074   17.212796    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735938    2.480741   20.048568    ( 0.0000,  0.0000,  0.0000)
  51 H      2.995601    4.639969   19.679075    ( 0.0000,  0.0000,  0.0000)
  52 H      4.164606    4.610023   18.596624    ( 0.0000,  0.0000,  0.0000)
  53 H      0.762381    3.796000   19.695406    ( 0.0000,  0.0000,  0.0000)
  54 H      1.365411    4.723160   18.544773    ( 0.0000,  0.0000,  0.0000)
  55 H      4.744513    1.538982   20.266084    ( 0.0000,  0.0000,  0.0000)
  56 H      4.688875    3.119240   20.285088    ( 0.0000,  0.0000,  0.0000)
  57 H      0.374458    6.011573   19.678347    ( 0.0000,  0.0000,  0.0000)
  58 H      7.371234    6.913757   18.576511    ( 0.0000,  0.0000,  0.0000)
  59 H      6.111129    6.781812   20.149116    ( 0.0000,  0.0000,  0.0000)
  60 H      3.028673    8.940531   19.652125    ( 0.0000,  0.0000,  0.0000)
  61 H      4.212893    8.946044   18.581635    ( 0.0000,  0.0000,  0.0000)
  62 H      0.826243    8.276090   19.717554    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305044    9.235987   18.573468    ( 0.0000,  0.0000,  0.0000)
  64 H      4.642736    5.919221   20.099570    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644996    7.643472   20.095992    ( 0.0000,  0.0000,  0.0000)
  66 O      7.660261    2.562390   19.616473    ( 0.0000,  0.0000,  0.0000)
  67 O      4.018762    4.648693   19.587671    ( 0.0000,  0.0000,  0.0000)
  68 O      1.370189    0.212433   19.570304    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193031    2.341217   20.651994    ( 0.0000,  0.0000,  0.0000)
  70 O      7.517116    6.871470   19.573526    ( 0.0000,  0.0000,  0.0000)
  71 O      4.049589    8.914075   19.574372    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325625    4.686069   19.548644    ( 0.0000,  0.0000,  0.0000)
  73 O      5.116810    6.780008   20.489293    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:55:26  -3.65   +inf  -270.467491    4             
iter:   2  13:55:44  -4.02  -2.93  -270.447840    3             
iter:   3  13:56:02  -4.70  -3.10  -270.433272    3             
iter:   4  13:56:21  -5.10  -3.37  -270.430975    3             
iter:   5  13:56:39  -5.15  -3.68  -270.431155    3             
iter:   6  13:56:57  -5.92  -3.75  -270.430946    3             
iter:   7  13:57:15  -5.50  -3.89  -270.430690    3             
iter:   8  13:57:33  -6.61  -4.13  -270.430582    2             
iter:   9  13:57:51  -6.09  -4.15  -270.430538    2             
iter:  10  13:58:09  -7.26  -4.50  -270.430518    2             
iter:  11  13:58:28  -7.12  -4.53  -270.430561    2             
iter:  12  13:58:46  -8.01  -4.72  -270.430543    2             

Converged after 12 iterations.

Dipole moment: (39.870460, -10.855341, 0.100572) |e|*Ang

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

Kinetic:       -607.836587
Potential:     +454.996630
External:        +0.000000
XC:            -128.280908
Entropy (-ST):   -0.517047
Local:          +10.948844
--------------------------
Free energy:   -270.689067
Extrapolated:  -270.430543

Fermi level: -2.24319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50344    0.23276
  0   296     -2.46478    0.22542
  0   297     -2.33168    0.17696
  0   298     -2.01323    0.02279

  1   295     -2.57179    0.24099
  1   296     -2.52053    0.23531
  1   297     -2.40921    0.21007
  1   298     -2.34694    0.18459


No gap

Forces in eV/Ang:
  0 Cu    0.00162    0.00053    0.03695
  1 Cu   -0.00694   -0.00148    0.04335
  2 Cu   -0.00155   -0.00500    0.03700
  3 Cu    0.00482   -0.00065    0.02654
  4 Cu   -0.01337   -0.02208   -0.11177
  5 Cu   -0.00723    0.02625    0.04133
  6 Cu   -0.00014   -0.02390   -0.06012
  7 Cu   -0.01389   -0.00119   -0.07399
  8 Cu    0.00137   -0.00031    0.00608
  9 Cu   -0.00957   -0.00097    0.00004
 10 Cu    0.00166   -0.00223    0.00005
 11 Cu   -0.00082    0.00121   -0.00001
 12 Cu    0.00539    0.01044    0.00609
 13 Cu   -0.00819   -0.01026    0.00112
 14 Cu   -0.00613    0.01091    0.00622
 15 Cu   -0.00641   -0.00019    0.00194
 16 Cu    0.00093    0.00268    0.04619
 17 Cu    0.01062   -0.00018    0.03757
 18 Cu    0.00489   -0.00021    0.03518
 19 Cu   -0.00592   -0.00099    0.03731
 20 Cu   -0.01154   -0.04143   -0.03458
 21 Cu   -0.00041    0.01945   -0.08751
 22 Cu   -0.02244    0.00816   -0.08205
 23 Cu   -0.00157    0.00061   -0.00295
 24 Cu   -0.00541    0.00458   -0.00384
 25 Cu    0.00607   -0.00751   -0.00613
 26 Cu   -0.00390    0.00338   -0.00960
 27 Cu   -0.00138   -0.00267    0.00891
 28 Cu   -0.00125   -0.00581    0.00569
 29 Cu   -0.01019    0.00165    0.01273
 30 Cu    0.00221    0.00073    0.04634
 31 Cu    0.00372   -0.00062    0.04656
 32 Cu    0.00733    0.01124   -0.08527
 33 Cu   -0.00191   -0.01999   -0.08736
 34 Cu    0.00063   -0.00081    0.00007
 35 Cu    0.00294   -0.00150    0.00581
 36 Cu    0.00171   -0.00173    0.00732
 37 Cu    0.01433   -0.00201   -0.00131
 38 Cu   -0.00368    0.00510    0.03756
 39 Cu   -0.00373    0.00495    0.05115
 40 Cu   -0.01099   -0.00061   -0.10161
 41 Cu    0.00835   -0.00737   -0.07946
 42 Cu    0.01119    0.00681   -0.05744
 43 Cu   -0.00358    0.00046   -0.00333
 44 Cu    0.00186    0.00533   -0.00359
 45 Cu   -0.00111   -0.00869    0.01019
 46 Cu    0.00442    0.00032    0.01143
 47 Cu    0.00347    0.00011    0.00643
 48 H    -0.01200    0.02979   -0.01271
 49 H     0.00108    0.00134    0.00069
 50 H    -0.00835    0.00325   -0.01155
 51 H     0.01185   -0.00508    0.01822
 52 H     0.02212   -0.00858   -0.04677
 53 H    -0.00357   -0.00416   -0.00620
 54 H    -0.00523   -0.00910    0.01483
 55 H    -0.00597   -0.00177   -0.00683
 56 H    -0.00287    0.00783   -0.00724
 57 H    -0.01012   -0.00116    0.01561
 58 H    -0.00468    0.00821   -0.01034
 59 H    -0.00485    0.01061    0.00434
 60 H    -0.03447    0.00881   -0.00657
 61 H    -0.01549    0.01087    0.04511
 62 H     0.00294   -0.00218   -0.00961
 63 H     0.00216   -0.00994    0.02564
 64 H    -0.02105   -0.00839    0.01262
 65 H    -0.00441    0.00635    0.01359
 66 O     0.03206   -0.02150    0.01475
 67 O    -0.01187    0.00433    0.02245
 68 O     0.00737   -0.00628   -0.02771
 69 O     0.01901   -0.00228    0.01087
 70 O    -0.01177   -0.01679    0.00507
 71 O     0.07123   -0.00599   -0.06383
 72 O     0.00881    0.00175   -0.01882
 73 O     0.03001   -0.00257   -0.00638

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140086    1.483894   14.205803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443551    3.693385   14.175307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740576    1.482754   14.199961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010236    3.698643   14.177145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282039    4.444263   16.325926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992020    2.204078   16.328361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698566    4.447154   16.251314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432915    2.205099   16.277780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730116    5.932509   14.188999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014556    8.151973   14.184746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294341    5.909109   14.204652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579496    8.154140   14.176225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580592    6.655479   16.262963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289827    8.855868   16.285246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004984    6.658643   16.297356    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469155   14.193411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580242    3.696821   14.184119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449013   16.237083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581677    2.205430   16.354935    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158544    5.930780   14.176603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441616    8.149703   14.174733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719801    8.885595   16.258473    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434551    6.670987   16.288566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146380    8.880701   16.254674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436588    1.717476   19.834497    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257949    2.962823   17.213177    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735974    2.481438   20.042893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997951    4.637391   19.676369    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171855    4.605262   18.594694    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763462    3.796146   19.697155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361057    4.721615   18.545018    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743346    1.540019   20.264772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690576    3.120632   20.284143    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368793    6.010678   19.679074    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364363    6.914240   18.576257    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109854    6.783154   20.150873    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029686    8.941825   19.646638    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218400    8.952572   18.581791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828677    8.272834   19.713118    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305131    9.236758   18.573066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639368    5.918856   20.102003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643688    7.643269   20.099035    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662732    2.563528   19.616759    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021261    4.649028   19.585566    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371258    0.210817   19.569222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193473    2.341490   20.651210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513982    6.872133   19.573274    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051321    8.913801   19.572818    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325796    4.686423   19.548937    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115675    6.779494   20.490796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:59:17  -3.70   +inf  -270.468205    3             
iter:   2  13:59:36  -4.01  -2.93  -270.447807    3             
iter:   3  13:59:54  -4.71  -3.08  -270.433663    3             
iter:   4  14:00:12  -5.12  -3.40  -270.431792    3             
iter:   5  14:00:30  -5.19  -3.71  -270.431491    3             
iter:   6  14:00:48  -5.99  -3.75  -270.431307    2             
iter:   7  14:01:06  -5.54  -3.94  -270.431372    3             
iter:   8  14:01:24  -6.73  -4.16  -270.431335    2             
iter:   9  14:01:43  -6.25  -4.17  -270.431226    2             
iter:  10  14:02:01  -7.61  -4.50  -270.431213    2             

Converged after 10 iterations.

Dipole moment: (39.698685, -10.852219, 0.097249) |e|*Ang

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

Kinetic:       -608.131281
Potential:     +455.207920
External:        +0.000000
XC:            -128.192923
Entropy (-ST):   -0.517097
Local:          +10.943619
--------------------------
Free energy:   -270.689762
Extrapolated:  -270.431213

Fermi level: -2.24553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50613    0.23281
  0   296     -2.46786    0.22558
  0   297     -2.33456    0.17724
  0   298     -2.01551    0.02278

  1   295     -2.57385    0.24096
  1   296     -2.52326    0.23536
  1   297     -2.41183    0.21016
  1   298     -2.34920    0.18455


No gap

Forces in eV/Ang:
  0 Cu    0.00167    0.00025    0.03818
  1 Cu   -0.00705   -0.00158    0.04410
  2 Cu   -0.00155   -0.00526    0.03824
  3 Cu    0.00476   -0.00085    0.02737
  4 Cu   -0.01463   -0.02242   -0.10340
  5 Cu   -0.00736    0.02775    0.04638
  6 Cu    0.00039   -0.02373   -0.05201
  7 Cu   -0.01419    0.00013   -0.06883
  8 Cu    0.00010   -0.00047    0.00025
  9 Cu    0.00017    0.00025   -0.00037
 10 Cu    0.00039   -0.00071   -0.00059
 11 Cu   -0.00041   -0.00028    0.00199
 12 Cu   -0.00177   -0.00017   -0.00101
 13 Cu    0.00062   -0.00163    0.00040
 14 Cu    0.00134   -0.00132    0.00469
 15 Cu    0.00023   -0.00030    0.00276
 16 Cu    0.00103    0.00314    0.04677
 17 Cu    0.01058    0.00005    0.03827
 18 Cu    0.00491   -0.00004    0.03559
 19 Cu   -0.00574   -0.00067    0.03787
 20 Cu   -0.01358   -0.04191   -0.03114
 21 Cu   -0.00110    0.01904   -0.08202
 22 Cu   -0.02112    0.00616   -0.07662
 23 Cu   -0.00018    0.00041    0.00107
 24 Cu   -0.00037   -0.00097    0.00179
 25 Cu   -0.00022    0.00086    0.00118
 26 Cu   -0.00073   -0.00074    0.00245
 27 Cu   -0.00112    0.00165    0.00233
 28 Cu   -0.00003    0.00101    0.00035
 29 Cu    0.00016    0.00054    0.00147
 30 Cu    0.00218    0.00021    0.04697
 31 Cu    0.00389   -0.00068    0.04777
 32 Cu    0.00817    0.01383   -0.08085
 33 Cu   -0.00309   -0.02111   -0.08078
 34 Cu   -0.00076   -0.00019    0.00203
 35 Cu   -0.00099    0.00046    0.00013
 36 Cu   -0.00028    0.00016    0.00195
 37 Cu   -0.00107   -0.00300    0.00042
 38 Cu   -0.00378    0.00536    0.03855
 39 Cu   -0.00387    0.00526    0.05234
 40 Cu   -0.00987   -0.00087   -0.09710
 41 Cu    0.00747   -0.00725   -0.07536
 42 Cu    0.00978    0.00677   -0.05138
 43 Cu   -0.00034    0.00093    0.00060
 44 Cu   -0.00013   -0.00088    0.00075
 45 Cu    0.00107   -0.00077    0.00240
 46 Cu   -0.00085    0.00048    0.00077
 47 Cu   -0.00181    0.00073    0.00177
 48 H    -0.00704    0.01621   -0.00804
 49 H    -0.00062   -0.00220   -0.00061
 50 H    -0.00996   -0.00026    0.00015
 51 H     0.01887    0.00115   -0.00326
 52 H     0.00989   -0.00050   -0.01933
 53 H    -0.00114   -0.00146   -0.00052
 54 H     0.00181    0.00033    0.00847
 55 H    -0.00145    0.00528    0.00260
 56 H     0.00124    0.00067    0.00091
 57 H    -0.00559    0.01118    0.00212
 58 H     0.00150    0.00168    0.00715
 59 H    -0.00771    0.00079   -0.00042
 60 H    -0.01864    0.00153   -0.00249
 61 H    -0.00230    0.00492    0.01654
 62 H     0.00389   -0.00045   -0.00242
 63 H     0.00101   -0.00154    0.01175
 64 H     0.00127   -0.00071    0.00113
 65 H    -0.00177    0.00211    0.00399
 66 O     0.03283   -0.02954    0.00248
 67 O    -0.03194    0.01718    0.00823
 68 O    -0.01470    0.00107   -0.00103
 69 O     0.00732   -0.01005    0.00394
 70 O     0.02869   -0.00320   -0.01856
 71 O     0.02244   -0.01948   -0.01017
 72 O     0.02035    0.01020   -0.01411
 73 O     0.00740   -0.00806   -0.01057

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140095    1.483871   14.205884    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443475    3.693385   14.175357    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740574    1.482757   14.200033    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010202    3.698656   14.177211    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282053    4.444323   16.326058    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991983    2.204035   16.328476    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698514    4.447213   16.251395    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432898    2.205090   16.277887    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730082    5.932528   14.189029    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014508    8.151989   14.184781    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294353    5.909072   14.204680    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579450    8.154152   14.176220    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580563    6.655466   16.263084    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289813    8.855811   16.285360    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004906    6.658649   16.297496    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469157   14.193475    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580243    3.696799   14.184209    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449009   16.237201    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581750    2.205412   16.355039    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158513    5.930805   14.176653    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441602    8.149735   14.174769    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719767    8.885546   16.258615    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434526    6.670995   16.288713    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146382    8.880667   16.254770    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436643    1.717539   19.834598    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257975    2.962856   17.213194    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735975    2.481468   20.042649    ( 0.0000,  0.0000,  0.0000)
  51 H      2.998051    4.637281   19.676252    ( 0.0000,  0.0000,  0.0000)
  52 H      4.172166    4.605057   18.594611    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763509    3.796152   19.697230    ( 0.0000,  0.0000,  0.0000)
  54 H      1.360870    4.721548   18.545029    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743296    1.540064   20.264716    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690649    3.120691   20.284102    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368549    6.010640   19.679105    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364068    6.914260   18.576246    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109799    6.783212   20.150948    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029729    8.941881   19.646403    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218637    8.952852   18.581798    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828782    8.272694   19.712928    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305135    9.236792   18.573048    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639223    5.918840   20.102107    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643632    7.643260   20.099166    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662839    2.563577   19.616771    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021368    4.649043   19.585476    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371303    0.210747   19.569176    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193492    2.341502   20.651176    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513847    6.872162   19.573263    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051395    8.913790   19.572751    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325803    4.686438   19.548950    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115626    6.779472   20.490861    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:02:32  -5.48   +inf  -270.432769    2             
iter:   2  14:02:51  -5.16  -3.56  -270.432645    2             
iter:   3  14:03:09  -6.02  -3.73  -270.431158    2             
iter:   4  14:03:27  -6.78  -4.36  -270.431191    2             
iter:   5  14:03:45  -7.54  -4.77  -270.431212    2             

Converged after 5 iterations.

Dipole moment: (39.689670, -10.851070, 0.096900) |e|*Ang

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

Kinetic:       -608.244551
Potential:     +455.307838
External:        +0.000000
XC:            -128.180593
Entropy (-ST):   -0.517096
Local:          +10.944642
--------------------------
Free energy:   -270.689760
Extrapolated:  -270.431212

Fermi level: -2.24552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50618    0.23282
  0   296     -2.46791    0.22559
  0   297     -2.33460    0.17726
  0   298     -2.01552    0.02278

  1   295     -2.57379    0.24096
  1   296     -2.52325    0.23536
  1   297     -2.41185    0.21017
  1   298     -2.34920    0.18456


No gap

Forces in eV/Ang:
  0 Cu    0.00155    0.00039    0.03931
  1 Cu   -0.00704   -0.00155    0.04559
  2 Cu   -0.00151   -0.00518    0.03937
  3 Cu    0.00483   -0.00074    0.02871
  4 Cu   -0.01416   -0.02194   -0.10324
  5 Cu   -0.00707    0.02695    0.04708
  6 Cu   -0.00028   -0.02321   -0.05129
  7 Cu   -0.01382   -0.00050   -0.06739
  8 Cu   -0.00065    0.00056    0.00010
  9 Cu   -0.00034   -0.00039    0.00001
 10 Cu    0.00026   -0.00173   -0.00177
 11 Cu    0.00050   -0.00034   -0.00038
 12 Cu   -0.00004    0.00235   -0.00024
 13 Cu   -0.00101   -0.00303   -0.00100
 14 Cu    0.00002    0.00137    0.00174
 15 Cu   -0.00166    0.00000   -0.00053
 16 Cu    0.00090    0.00293    0.04845
 17 Cu    0.01070   -0.00001    0.03995
 18 Cu    0.00485   -0.00008    0.03740
 19 Cu   -0.00591   -0.00085    0.03954
 20 Cu   -0.01324   -0.04186   -0.03035
 21 Cu   -0.00095    0.01928   -0.08176
 22 Cu   -0.02170    0.00678   -0.07568
 23 Cu    0.00012   -0.00003    0.00038
 24 Cu   -0.00045    0.00059   -0.00009
 25 Cu   -0.00038    0.00030   -0.00073
 26 Cu   -0.00041    0.00057   -0.00006
 27 Cu   -0.00146   -0.00051    0.00043
 28 Cu   -0.00127   -0.00008   -0.00021
 29 Cu   -0.00098   -0.00011    0.00235
 30 Cu    0.00224    0.00054    0.04856
 31 Cu    0.00384   -0.00072    0.04878
 32 Cu    0.00768    0.01272   -0.07970
 33 Cu   -0.00324   -0.02095   -0.08034
 34 Cu   -0.00052   -0.00057   -0.00030
 35 Cu   -0.00054    0.00043    0.00019
 36 Cu   -0.00101    0.00021    0.00033
 37 Cu    0.00165   -0.00091   -0.00213
 38 Cu   -0.00359    0.00528    0.03986
 39 Cu   -0.00380    0.00513    0.05342
 40 Cu   -0.01052   -0.00069   -0.09665
 41 Cu    0.00748   -0.00712   -0.07511
 42 Cu    0.01020    0.00698   -0.05151
 43 Cu   -0.00100   -0.00090   -0.00056
 44 Cu    0.00066    0.00008   -0.00077
 45 Cu    0.00075   -0.00220    0.00166
 46 Cu    0.00131   -0.00037    0.00010
 47 Cu   -0.00053    0.00090   -0.00001
 48 H    -0.00798    0.01634   -0.00935
 49 H    -0.00019   -0.00182    0.00135
 50 H    -0.01052    0.00040    0.00262
 51 H     0.01843    0.00031   -0.00112
 52 H     0.00780    0.00029   -0.01796
 53 H    -0.00249   -0.00140   -0.00097
 54 H     0.00238   -0.00020    0.00809
 55 H    -0.00035    0.00485    0.00132
 56 H     0.00126    0.00045    0.00015
 57 H    -0.00551    0.01003    0.00258
 58 H     0.00230    0.00022    0.00750
 59 H    -0.00404   -0.00017   -0.00189
 60 H    -0.02005    0.00279   -0.00097
 61 H    -0.00371    0.00346    0.01584
 62 H     0.00359    0.00200   -0.00048
 63 H     0.00241   -0.00179    0.01172
 64 H     0.00401   -0.00140    0.00066
 65 H     0.00057    0.00172    0.00379
 66 O     0.02593   -0.02349    0.00219
 67 O    -0.02039   -0.00523    0.02038
 68 O     0.00185   -0.00556   -0.01744
 69 O     0.01279   -0.00316   -0.00449
 70 O    -0.00411   -0.01930   -0.00434
 71 O     0.03619    0.00878   -0.02398
 72 O     0.00595    0.00029   -0.01120
 73 O     0.00244    0.00315    0.00648

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140088    1.483891   14.205814    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443540    3.693385   14.175314    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740576    1.482754   14.199971    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010231    3.698645   14.177154    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282041    4.444271   16.325944    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992015    2.204072   16.328377    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698559    4.447162   16.251325    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432913    2.205098   16.277795    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730111    5.932512   14.189003    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014549    8.151975   14.184751    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294342    5.909104   14.204655    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579490    8.154142   14.176224    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580588    6.655478   16.262980    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289825    8.855860   16.285262    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004973    6.658644   16.297376    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469155   14.193420    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580242    3.696818   14.184132    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449012   16.237099    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581687    2.205427   16.354950    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158539    5.930783   14.176610    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441614    8.149708   14.174738    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719796    8.885588   16.258493    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434547    6.670988   16.288586    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146381    8.880696   16.254688    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436595    1.717485   19.834511    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257953    2.962828   17.213179    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735974    2.481442   20.042859    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997965    4.637376   19.676353    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171898    4.605233   18.594682    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763469    3.796147   19.697165    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361031    4.721605   18.545020    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743339    1.540026   20.264764    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690586    3.120640   20.284137    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368759    6.010673   19.679078    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364322    6.914242   18.576255    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109846    6.783162   20.150883    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029692    8.941833   19.646606    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218433    8.952611   18.581792    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828692    8.272815   19.713092    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305132    9.236763   18.573063    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639348    5.918854   20.102017    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643680    7.643268   20.099053    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662747    2.563535   19.616760    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021275    4.649030   19.585554    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371264    0.210807   19.569216    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193475    2.341492   20.651205    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513963    6.872137   19.573273    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051331    8.913800   19.572809    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325797    4.686425   19.548939    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115668    6.779491   20.490805    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:04:17  -5.44   +inf  -270.433176    3             
iter:   2  14:04:35  -5.08  -3.53  -270.432957    2             
iter:   3  14:04:53  -5.96  -3.67  -270.431164    2             
iter:   4  14:05:11  -6.78  -4.46  -270.431185    2             
iter:   5  14:05:29  -7.94  -4.92  -270.431197    2             

Converged after 5 iterations.

Dipole moment: (39.697031, -10.852076, 0.097812) |e|*Ang

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

Kinetic:       -608.173514
Potential:     +455.247852
External:        +0.000000
XC:            -128.192521
Entropy (-ST):   -0.517121
Local:          +10.945547
--------------------------
Free energy:   -270.689758
Extrapolated:  -270.431197

Fermi level: -2.24501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50570    0.23283
  0   296     -2.46740    0.22559
  0   297     -2.33409    0.17726
  0   298     -2.01494    0.02277

  1   295     -2.57328    0.24096
  1   296     -2.52274    0.23536
  1   297     -2.41131    0.21016
  1   298     -2.34867    0.18455


No gap

Forces in eV/Ang:
  0 Cu    0.00164    0.00023    0.03857
  1 Cu   -0.00703   -0.00162    0.04464
  2 Cu   -0.00154   -0.00530    0.03861
  3 Cu    0.00481   -0.00086    0.02787
  4 Cu   -0.01443   -0.02224   -0.10392
  5 Cu   -0.00724    0.02730    0.04617
  6 Cu    0.00014   -0.02354   -0.05228
  7 Cu   -0.01407   -0.00026   -0.06879
  8 Cu   -0.00008   -0.00016    0.00092
  9 Cu   -0.00102   -0.00005    0.00002
 10 Cu    0.00024   -0.00118   -0.00050
 11 Cu   -0.00019   -0.00013    0.00133
 12 Cu   -0.00078    0.00096   -0.00033
 13 Cu   -0.00013   -0.00257   -0.00030
 14 Cu    0.00015    0.00065    0.00237
 15 Cu   -0.00105   -0.00027    0.00041
 16 Cu    0.00094    0.00310    0.04739
 17 Cu    0.01060    0.00007    0.03891
 18 Cu    0.00492    0.00000    0.03624
 19 Cu   -0.00580   -0.00071    0.03855
 20 Cu   -0.01344   -0.04187   -0.03125
 21 Cu   -0.00099    0.01927   -0.08246
 22 Cu   -0.02146    0.00653   -0.07680
 23 Cu   -0.00040    0.00054    0.00063
 24 Cu   -0.00094   -0.00016    0.00089
 25 Cu   -0.00007    0.00010    0.00029
 26 Cu   -0.00109   -0.00008    0.00077
 27 Cu   -0.00167    0.00044    0.00056
 28 Cu   -0.00087   -0.00025   -0.00030
 29 Cu   -0.00132    0.00042    0.00133
 30 Cu    0.00219    0.00030    0.04761
 31 Cu    0.00384   -0.00077    0.04814
 32 Cu    0.00792    0.01325   -0.08091
 33 Cu   -0.00318   -0.02103   -0.08103
 34 Cu   -0.00065   -0.00042    0.00140
 35 Cu   -0.00062    0.00027    0.00102
 36 Cu   -0.00058    0.00017    0.00088
 37 Cu    0.00062   -0.00182   -0.00124
 38 Cu   -0.00370    0.00539    0.03902
 39 Cu   -0.00382    0.00523    0.05266
 40 Cu   -0.01023   -0.00074   -0.09750
 41 Cu    0.00753   -0.00715   -0.07575
 42 Cu    0.00994    0.00693   -0.05193
 43 Cu   -0.00101    0.00033    0.00011
 44 Cu    0.00018   -0.00004    0.00000
 45 Cu    0.00056   -0.00194    0.00103
 46 Cu    0.00012    0.00025    0.00028
 47 Cu   -0.00091    0.00043    0.00022
 48 H    -0.00905    0.01563   -0.01091
 49 H    -0.00053   -0.00206    0.00018
 50 H    -0.01023   -0.00011    0.00493
 51 H     0.01738    0.00187   -0.00095
 52 H     0.00421    0.00328   -0.01841
 53 H    -0.00241   -0.00115   -0.00146
 54 H     0.00500    0.00063    0.00819
 55 H    -0.00037    0.00413    0.00230
 56 H    -0.00026    0.00026    0.00089
 57 H    -0.00229    0.01098    0.00176
 58 H     0.00660    0.00069    0.00678
 59 H    -0.00488   -0.00050   -0.00234
 60 H    -0.02025    0.00194    0.00117
 61 H    -0.00650   -0.00058    0.01617
 62 H     0.00188    0.00317    0.00140
 63 H     0.00203   -0.00200    0.01174
 64 H     0.00448   -0.00079   -0.00030
 65 H     0.00041    0.00150    0.00266
 66 O     0.03064   -0.02726    0.00252
 67 O    -0.02713    0.00836    0.01297
 68 O    -0.00833   -0.00236   -0.00782
 69 O     0.00881   -0.00736    0.00063
 70 O     0.01633   -0.00878   -0.01343
 71 O     0.02737   -0.00814   -0.01547
 72 O     0.01412    0.00537   -0.01311
 73 O     0.00463   -0.00407   -0.00407

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140086    1.483894   14.205803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443550    3.693385   14.175307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740576    1.482754   14.199961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010236    3.698643   14.177145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282039    4.444263   16.325926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992020    2.204078   16.328361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698566    4.447154   16.251314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432915    2.205099   16.277781    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730115    5.932510   14.188999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014555    8.151973   14.184746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294341    5.909109   14.204652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579496    8.154140   14.176225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580592    6.655479   16.262964    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289827    8.855868   16.285246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004984    6.658643   16.297357    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469155   14.193411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580242    3.696821   14.184120    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449013   16.237083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581677    2.205430   16.354936    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158544    5.930780   14.176603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441616    8.149703   14.174733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719801    8.885595   16.258474    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434551    6.670987   16.288567    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146380    8.880701   16.254675    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436588    1.717476   19.834498    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257949    2.962823   17.213177    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735974    2.481438   20.042892    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997951    4.637391   19.676368    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171856    4.605261   18.594693    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763463    3.796146   19.697155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361056    4.721614   18.545019    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743346    1.540020   20.264772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690576    3.120632   20.284142    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368791    6.010678   19.679074    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364362    6.914240   18.576257    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109854    6.783155   20.150873    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029686    8.941825   19.646637    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218401    8.952573   18.581791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828678    8.272833   19.713117    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305131    9.236759   18.573065    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639367    5.918856   20.102003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643687    7.643269   20.099036    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662733    2.563528   19.616759    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021261    4.649028   19.585566    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371258    0.210816   19.569222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193473    2.341490   20.651209    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513981    6.872133   19.573274    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051321    8.913801   19.572817    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325796    4.686423   19.548937    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115675    6.779494   20.490797    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:06:01  -5.90   +inf  -270.431855    2             
iter:   2  14:06:19  -5.51  -3.77  -270.431893    2             
iter:   3  14:06:37  -6.43  -3.88  -270.431179    2             
iter:   4  14:06:55  -7.70  -5.01  -270.431180    2             

Converged after 4 iterations.

Dipole moment: (39.697572, -10.851580, 0.098472) |e|*Ang

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

Kinetic:       -608.027446
Potential:     +455.115537
External:        +0.000000
XC:            -128.206019
Entropy (-ST):   -0.517154
Local:          +10.945324
--------------------------
Free energy:   -270.689757
Extrapolated:  -270.431180

Fermi level: -2.24490

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50562    0.23283
  0   296     -2.46730    0.22560
  0   297     -2.33399    0.17727
  0   298     -2.01475    0.02275

  1   295     -2.57317    0.24096
  1   296     -2.52260    0.23535
  1   297     -2.41110    0.21012
  1   298     -2.34851    0.18452


No gap

Forces in eV/Ang:
  0 Cu    0.00171    0.00042    0.03790
  1 Cu   -0.00695   -0.00152    0.04416
  2 Cu   -0.00161   -0.00510    0.03803
  3 Cu    0.00486   -0.00072    0.02738
  4 Cu   -0.01425   -0.02203   -0.10547
  5 Cu   -0.00714    0.02714    0.04534
  6 Cu   -0.00007   -0.02333   -0.05366
  7 Cu   -0.01391   -0.00041   -0.06975
  8 Cu   -0.00026    0.00054   -0.00046
  9 Cu   -0.00139   -0.00029   -0.00115
 10 Cu   -0.00011   -0.00151   -0.00248
 11 Cu   -0.00000   -0.00006   -0.00147
 12 Cu    0.00034    0.00155   -0.00109
 13 Cu   -0.00046   -0.00294   -0.00172
 14 Cu   -0.00092    0.00188   -0.00067
 15 Cu   -0.00215   -0.00036   -0.00240
 16 Cu    0.00086    0.00287    0.04699
 17 Cu    0.01050   -0.00008    0.03855
 18 Cu    0.00498   -0.00015    0.03592
 19 Cu   -0.00578   -0.00091    0.03809
 20 Cu   -0.01322   -0.04185   -0.03235
 21 Cu   -0.00090    0.01920   -0.08398
 22 Cu   -0.02168    0.00666   -0.07787
 23 Cu   -0.00057    0.00034   -0.00072
 24 Cu   -0.00114    0.00051   -0.00143
 25 Cu    0.00013   -0.00030   -0.00179
 26 Cu   -0.00046    0.00059   -0.00180
 27 Cu   -0.00138   -0.00079   -0.00176
 28 Cu   -0.00135   -0.00069   -0.00204
 29 Cu   -0.00176    0.00016    0.00031
 30 Cu    0.00218    0.00050    0.04718
 31 Cu    0.00371   -0.00066    0.04746
 32 Cu    0.00774    0.01293   -0.08179
 33 Cu   -0.00320   -0.02093   -0.08220
 34 Cu   -0.00022   -0.00065   -0.00139
 35 Cu    0.00018    0.00033   -0.00048
 36 Cu   -0.00067    0.00005   -0.00199
 37 Cu    0.00188   -0.00061   -0.00323
 38 Cu   -0.00369    0.00523    0.03849
 39 Cu   -0.00373    0.00503    0.05207
 40 Cu   -0.01057   -0.00062   -0.09872
 41 Cu    0.00762   -0.00704   -0.07711
 42 Cu    0.01011    0.00680   -0.05328
 43 Cu   -0.00086   -0.00055   -0.00155
 44 Cu    0.00046    0.00026   -0.00171
 45 Cu    0.00015   -0.00247   -0.00037
 46 Cu    0.00111   -0.00005   -0.00181
 47 Cu    0.00008    0.00096   -0.00224
 48 H    -0.00870    0.01657   -0.01032
 49 H    -0.00021   -0.00183    0.00075
 50 H    -0.01024    0.00035    0.00347
 51 H     0.01764    0.00083   -0.00029
 52 H     0.00638    0.00151   -0.01905
 53 H    -0.00273   -0.00158   -0.00137
 54 H     0.00342   -0.00013    0.00803
 55 H    -0.00040    0.00436    0.00151
 56 H     0.00046    0.00049    0.00028
 57 H    -0.00409    0.01000    0.00263
 58 H     0.00416    0.00054    0.00650
 59 H    -0.00422   -0.00014   -0.00201
 60 H    -0.02072    0.00264    0.00001
 61 H    -0.00547    0.00164    0.01643
 62 H     0.00271    0.00262    0.00035
 63 H     0.00234   -0.00205    0.01188
 64 H     0.00382   -0.00137    0.00050
 65 H     0.00055    0.00175    0.00346
 66 O     0.02793   -0.02411    0.00317
 67 O    -0.02250   -0.00008    0.01901
 68 O    -0.00173   -0.00396   -0.01296
 69 O     0.01126   -0.00445   -0.00207
 70 O     0.00340   -0.01555   -0.00585
 71 O     0.03367    0.00208   -0.02075
 72 O     0.00859    0.00173   -0.01068
 73 O     0.00479    0.00000    0.00213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140086    1.483894   14.205803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443551    3.693385   14.175307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740576    1.482754   14.199961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010236    3.698643   14.177145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282039    4.444263   16.325926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992020    2.204078   16.328361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698566    4.447154   16.251314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432915    2.205099   16.277780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730116    5.932509   14.188999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014556    8.151973   14.184746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294341    5.909109   14.204652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579496    8.154140   14.176225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580592    6.655479   16.262963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289827    8.855868   16.285246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004984    6.658643   16.297356    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469155   14.193411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580242    3.696821   14.184119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449013   16.237083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581677    2.205430   16.354935    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158544    5.930780   14.176603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441616    8.149703   14.174733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719801    8.885595   16.258473    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434551    6.670987   16.288566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146380    8.880701   16.254674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436588    1.717476   19.834497    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257949    2.962823   17.213177    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735974    2.481438   20.042893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997951    4.637391   19.676369    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171855    4.605262   18.594694    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763462    3.796146   19.697155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361057    4.721615   18.545018    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743346    1.540019   20.264772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690576    3.120632   20.284143    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368793    6.010678   19.679074    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364363    6.914240   18.576257    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109854    6.783154   20.150873    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029686    8.941825   19.646638    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218400    8.952572   18.581791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828677    8.272834   19.713118    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305131    9.236758   18.573066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639368    5.918856   20.102003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643688    7.643269   20.099035    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662732    2.563528   19.616759    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021261    4.649028   19.585566    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371258    0.210817   19.569222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193473    2.341490   20.651210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513982    6.872133   19.573274    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051321    8.913801   19.572818    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325796    4.686423   19.548937    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115675    6.779494   20.490796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:07:27  -6.04   +inf  -270.432009    2             
iter:   2  14:07:45  -5.62  -3.81  -270.431525    2             
iter:   3  14:08:03  -6.53  -3.94  -270.431208    2             
iter:   4  14:08:21  -7.74  -4.92  -270.431195    2             

Converged after 4 iterations.

Dipole moment: (39.697908, -10.851796, 0.097725) |e|*Ang

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

Kinetic:       -608.143902
Potential:     +455.220587
External:        +0.000000
XC:            -128.194539
Entropy (-ST):   -0.517124
Local:          +10.945221
--------------------------
Free energy:   -270.689757
Extrapolated:  -270.431195

Fermi level: -2.24507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50575    0.23282
  0   296     -2.46746    0.22559
  0   297     -2.33414    0.17726
  0   298     -2.01499    0.02276

  1   295     -2.57334    0.24096
  1   296     -2.52279    0.23536
  1   297     -2.41137    0.21016
  1   298     -2.34873    0.18455


No gap

Forces in eV/Ang:
  0 Cu    0.00177    0.00043    0.03861
  1 Cu   -0.00694   -0.00152    0.04474
  2 Cu   -0.00163   -0.00507    0.03870
  3 Cu    0.00482   -0.00073    0.02813
  4 Cu   -0.01446   -0.02213   -0.10403
  5 Cu   -0.00724    0.02745    0.04628
  6 Cu    0.00009   -0.02342   -0.05253
  7 Cu   -0.01404   -0.00009   -0.06880
  8 Cu   -0.00013    0.00005    0.00035
  9 Cu   -0.00065   -0.00015   -0.00036
 10 Cu    0.00017   -0.00111   -0.00110
 11 Cu   -0.00013   -0.00031    0.00071
 12 Cu   -0.00074    0.00091   -0.00117
 13 Cu   -0.00033   -0.00243   -0.00149
 14 Cu   -0.00009    0.00070    0.00169
 15 Cu   -0.00114   -0.00003   -0.00062
 16 Cu    0.00095    0.00291    0.04742
 17 Cu    0.01046   -0.00009    0.03892
 18 Cu    0.00502   -0.00016    0.03639
 19 Cu   -0.00570   -0.00083    0.03850
 20 Cu   -0.01335   -0.04194   -0.03130
 21 Cu   -0.00102    0.01908   -0.08251
 22 Cu   -0.02142    0.00638   -0.07672
 23 Cu   -0.00049    0.00026    0.00030
 24 Cu   -0.00083    0.00004    0.00042
 25 Cu   -0.00004    0.00015   -0.00029
 26 Cu   -0.00055    0.00002    0.00054
 27 Cu   -0.00100    0.00055   -0.00021
 28 Cu   -0.00049    0.00001   -0.00109
 29 Cu   -0.00134    0.00019    0.00092
 30 Cu    0.00216    0.00046    0.04757
 31 Cu    0.00374   -0.00062    0.04828
 32 Cu    0.00795    0.01339   -0.08090
 33 Cu   -0.00313   -0.02097   -0.08119
 34 Cu   -0.00061   -0.00032    0.00086
 35 Cu   -0.00050    0.00031    0.00037
 36 Cu   -0.00024    0.00037    0.00013
 37 Cu    0.00073   -0.00176   -0.00208
 38 Cu   -0.00381    0.00521    0.03917
 39 Cu   -0.00378    0.00511    0.05271
 40 Cu   -0.01025   -0.00080   -0.09731
 41 Cu    0.00746   -0.00722   -0.07570
 42 Cu    0.00998    0.00671   -0.05183
 43 Cu   -0.00077    0.00009   -0.00034
 44 Cu    0.00017   -0.00015   -0.00033
 45 Cu    0.00036   -0.00197    0.00014
 46 Cu    0.00023   -0.00005    0.00010
 47 Cu   -0.00097    0.00034   -0.00052
 48 H    -0.00845    0.01613   -0.01019
 49 H    -0.00034   -0.00198    0.00045
 50 H    -0.01045    0.00009    0.00346
 51 H     0.01775    0.00117   -0.00070
 52 H     0.00618    0.00167   -0.01889
 53 H    -0.00229   -0.00134   -0.00141
 54 H     0.00370    0.00018    0.00823
 55 H    -0.00052    0.00431    0.00174
 56 H     0.00032    0.00049    0.00038
 57 H    -0.00379    0.01041    0.00236
 58 H     0.00448    0.00077    0.00668
 59 H    -0.00472   -0.00005   -0.00195
 60 H    -0.02043    0.00228    0.00007
 61 H    -0.00543    0.00155    0.01666
 62 H     0.00272    0.00234    0.00020
 63 H     0.00208   -0.00218    0.01192
 64 H     0.00348   -0.00115    0.00041
 65 H     0.00019    0.00168    0.00342
 66 O     0.02871   -0.02637    0.00278
 67 O    -0.02476    0.00338    0.01626
 68 O    -0.00433   -0.00386   -0.01141
 69 O     0.01052   -0.00588   -0.00064
 70 O     0.00845   -0.01278   -0.00932
 71 O     0.03158   -0.00179   -0.01883
 72 O     0.01146    0.00384   -0.01262
 73 O     0.00384   -0.00098    0.00017

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140086    1.483894   14.205803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443551    3.693385   14.175307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740576    1.482754   14.199961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010236    3.698643   14.177145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282039    4.444263   16.325926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992020    2.204078   16.328361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698566    4.447154   16.251314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432915    2.205099   16.277780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730116    5.932509   14.188999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014556    8.151973   14.184746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294341    5.909109   14.204652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579496    8.154140   14.176225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580592    6.655479   16.262963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289827    8.855868   16.285246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004984    6.658643   16.297356    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469155   14.193411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580242    3.696821   14.184119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449013   16.237083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581677    2.205430   16.354935    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158544    5.930780   14.176603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441616    8.149703   14.174733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719801    8.885595   16.258473    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434551    6.670987   16.288566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146380    8.880701   16.254674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436588    1.717476   19.834497    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257949    2.962823   17.213177    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735974    2.481438   20.042893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997951    4.637391   19.676369    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171855    4.605262   18.594694    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763462    3.796146   19.697155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361057    4.721615   18.545018    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743346    1.540019   20.264772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690576    3.120632   20.284143    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368793    6.010678   19.679074    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364363    6.914240   18.576257    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109854    6.783154   20.150873    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029686    8.941825   19.646638    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218400    8.952572   18.581791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828677    8.272834   19.713118    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305131    9.236758   18.573066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639368    5.918856   20.102003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643688    7.643269   20.099035    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662732    2.563528   19.616759    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021261    4.649028   19.585566    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371258    0.210817   19.569222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193473    2.341490   20.651210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513982    6.872133   19.573274    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051321    8.913801   19.572818    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325796    4.686423   19.548937    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115675    6.779494   20.490796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:08:53  -5.94   +inf  -270.431838    2             
iter:   2  14:09:11  -5.52  -3.77  -270.431883    2             
iter:   3  14:09:29  -6.45  -3.88  -270.431181    2             
iter:   4  14:09:47  -7.87  -5.06  -270.431181    2             

Converged after 4 iterations.

Dipole moment: (39.697711, -10.851664, 0.098455) |e|*Ang

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

Kinetic:       -608.014616
Potential:     +455.103752
External:        +0.000000
XC:            -128.207018
Entropy (-ST):   -0.517152
Local:          +10.945278
--------------------------
Free energy:   -270.689757
Extrapolated:  -270.431181

Fermi level: -2.24491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50563    0.23283
  0   296     -2.46730    0.22560
  0   297     -2.33400    0.17727
  0   298     -2.01476    0.02275

  1   295     -2.57318    0.24096
  1   296     -2.52261    0.23535
  1   297     -2.41110    0.21012
  1   298     -2.34852    0.18452


No gap

Forces in eV/Ang:
  0 Cu    0.00162    0.00037    0.03800
  1 Cu   -0.00703   -0.00151    0.04417
  2 Cu   -0.00154   -0.00518    0.03805
  3 Cu    0.00485   -0.00071    0.02737
  4 Cu   -0.01427   -0.02208   -0.10553
  5 Cu   -0.00715    0.02712    0.04525
  6 Cu   -0.00002   -0.02338   -0.05362
  7 Cu   -0.01392   -0.00042   -0.06980
  8 Cu   -0.00021    0.00057   -0.00053
  9 Cu   -0.00148   -0.00028   -0.00121
 10 Cu   -0.00013   -0.00157   -0.00250
 11 Cu    0.00005    0.00000   -0.00142
 12 Cu    0.00037    0.00141   -0.00114
 13 Cu   -0.00032   -0.00293   -0.00151
 14 Cu   -0.00074    0.00165   -0.00032
 15 Cu   -0.00210   -0.00046   -0.00207
 16 Cu    0.00086    0.00292    0.04703
 17 Cu    0.01062   -0.00005    0.03864
 18 Cu    0.00490   -0.00012    0.03589
 19 Cu   -0.00585   -0.00091    0.03824
 20 Cu   -0.01325   -0.04181   -0.03241
 21 Cu   -0.00090    0.01923   -0.08400
 22 Cu   -0.02165    0.00665   -0.07792
 23 Cu   -0.00045    0.00045   -0.00079
 24 Cu   -0.00110    0.00038   -0.00139
 25 Cu    0.00011   -0.00025   -0.00171
 26 Cu   -0.00062    0.00051   -0.00188
 27 Cu   -0.00164   -0.00087   -0.00154
 28 Cu   -0.00153   -0.00060   -0.00190
 29 Cu   -0.00157    0.00027    0.00036
 30 Cu    0.00221    0.00047    0.04732
 31 Cu    0.00380   -0.00070    0.04746
 32 Cu    0.00775    0.01294   -0.08185
 33 Cu   -0.00322   -0.02095   -0.08221
 34 Cu   -0.00022   -0.00064   -0.00143
 35 Cu    0.00017    0.00039   -0.00049
 36 Cu   -0.00085   -0.00018   -0.00184
 37 Cu    0.00175   -0.00058   -0.00295
 38 Cu   -0.00361    0.00526    0.03849
 39 Cu   -0.00378    0.00505    0.05211
 40 Cu   -0.01053   -0.00060   -0.09884
 41 Cu    0.00763   -0.00702   -0.07718
 42 Cu    0.01008    0.00686   -0.05340
 43 Cu   -0.00092   -0.00060   -0.00157
 44 Cu    0.00054    0.00027   -0.00174
 45 Cu    0.00030   -0.00229   -0.00021
 46 Cu    0.00115    0.00003   -0.00172
 47 Cu    0.00011    0.00123   -0.00205
 48 H    -0.00867    0.01664   -0.01025
 49 H    -0.00022   -0.00185    0.00063
 50 H    -0.01009    0.00029    0.00327
 51 H     0.01766    0.00093   -0.00050
 52 H     0.00647    0.00151   -0.01909
 53 H    -0.00268   -0.00169   -0.00134
 54 H     0.00341   -0.00006    0.00800
 55 H    -0.00045    0.00443    0.00165
 56 H     0.00048    0.00045    0.00037
 57 H    -0.00406    0.01013    0.00254
 58 H     0.00413    0.00062    0.00652
 59 H    -0.00450   -0.00010   -0.00194
 60 H    -0.02059    0.00250   -0.00007
 61 H    -0.00535    0.00170    0.01638
 62 H     0.00274    0.00244    0.00024
 63 H     0.00223   -0.00202    0.01187
 64 H     0.00367   -0.00128    0.00048
 65 H     0.00037    0.00176    0.00343
 66 O     0.02856   -0.02449    0.00308
 67 O    -0.02357    0.00174    0.01793
 68 O    -0.00298   -0.00363   -0.01173
 69 O     0.01070   -0.00502   -0.00130
 70 O     0.00600   -0.01437   -0.00708
 71 O     0.03244   -0.00013   -0.01967
 72 O     0.00988    0.00269   -0.01114
 73 O     0.00488   -0.00082    0.00080

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
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 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.140086    1.483894   14.205803    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443551    3.693385   14.175307    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.740576    1.482754   14.199961    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010236    3.698643   14.177145    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.282039    4.444263   16.325926    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.992020    2.204078   16.328361    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.698566    4.447154   16.251314    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.432915    2.205099   16.277780    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730116    5.932509   14.188999    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.014556    8.151973   14.184746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.294341    5.909109   14.204652    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.579496    8.154140   14.176225    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.580592    6.655479   16.262963    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.289827    8.855868   16.285246    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004984    6.658643   16.297356    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298934    1.469155   14.193411    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580242    3.696821   14.184119    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165607    4.449013   16.237083    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.581677    2.205430   16.354935    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158544    5.930780   14.176603    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441616    8.149703   14.174733    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.719801    8.885595   16.258473    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.434551    6.670987   16.288566    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.146380    8.880701   16.254674    ( 0.0000,  0.0000,  0.0000)
  48 H      0.436588    1.717476   19.834497    ( 0.0000,  0.0000,  0.0000)
  49 H      6.257949    2.962823   17.213177    ( 0.0000,  0.0000,  0.0000)
  50 H      6.735974    2.481438   20.042893    ( 0.0000,  0.0000,  0.0000)
  51 H      2.997951    4.637391   19.676369    ( 0.0000,  0.0000,  0.0000)
  52 H      4.171855    4.605262   18.594694    ( 0.0000,  0.0000,  0.0000)
  53 H      0.763462    3.796146   19.697155    ( 0.0000,  0.0000,  0.0000)
  54 H      1.361057    4.721615   18.545018    ( 0.0000,  0.0000,  0.0000)
  55 H      4.743346    1.540019   20.264772    ( 0.0000,  0.0000,  0.0000)
  56 H      4.690576    3.120632   20.284143    ( 0.0000,  0.0000,  0.0000)
  57 H      0.368793    6.010678   19.679074    ( 0.0000,  0.0000,  0.0000)
  58 H      7.364363    6.914240   18.576257    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109854    6.783154   20.150873    ( 0.0000,  0.0000,  0.0000)
  60 H      3.029686    8.941825   19.646638    ( 0.0000,  0.0000,  0.0000)
  61 H      4.218400    8.952572   18.581791    ( 0.0000,  0.0000,  0.0000)
  62 H      0.828677    8.272834   19.713118    ( 0.0000,  0.0000,  0.0000)
  63 H      1.305131    9.236758   18.573066    ( 0.0000,  0.0000,  0.0000)
  64 H      4.639368    5.918856   20.102003    ( 0.0000,  0.0000,  0.0000)
  65 H      4.643688    7.643269   20.099035    ( 0.0000,  0.0000,  0.0000)
  66 O      7.662732    2.563528   19.616759    ( 0.0000,  0.0000,  0.0000)
  67 O      4.021261    4.649028   19.585566    ( 0.0000,  0.0000,  0.0000)
  68 O      1.371258    0.210817   19.569222    ( 0.0000,  0.0000,  0.0000)
  69 O      5.193473    2.341490   20.651210    ( 0.0000,  0.0000,  0.0000)
  70 O      7.513982    6.872133   19.573274    ( 0.0000,  0.0000,  0.0000)
  71 O      4.051321    8.913801   19.572818    ( 0.0000,  0.0000,  0.0000)
  72 O      1.325796    4.686423   19.548937    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115675    6.779494   20.490796    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:10:19  -6.10   +inf  -270.431928    2             
iter:   2  14:10:37  -5.67  -3.84  -270.431482    2             
iter:   3  14:10:55  -6.58  -3.97  -270.431205    2             
iter:   4  14:11:13  -7.85  -4.92  -270.431196    2             

Converged after 4 iterations.

Dipole moment: (39.697781, -10.851653, 0.097776) |e|*Ang

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

Kinetic:       -608.148276
Potential:     +455.224528
External:        +0.000000
XC:            -128.194101
Entropy (-ST):   -0.517123
Local:          +10.945215
--------------------------
Free energy:   -270.689757
Extrapolated:  -270.431196

Fermi level: -2.24506

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50574    0.23282
  0   296     -2.46745    0.22559
  0   297     -2.33415    0.17727
  0   298     -2.01498    0.02276

  1   295     -2.57333    0.24096
  1   296     -2.52278    0.23536
  1   297     -2.41136    0.21016
  1   298     -2.34872    0.18455


No gap

Forces in eV/Ang:
  0 Cu    0.00168    0.00051    0.03837
  1 Cu   -0.00699   -0.00147    0.04460
  2 Cu   -0.00158   -0.00500    0.03843
  3 Cu    0.00479   -0.00067    0.02801
  4 Cu   -0.01444   -0.02208   -0.10391
  5 Cu   -0.00723    0.02754    0.04626
  6 Cu    0.00003   -0.02337   -0.05235
  7 Cu   -0.01406    0.00002   -0.06865
  8 Cu   -0.00025    0.00020    0.00044
  9 Cu   -0.00052   -0.00021   -0.00030
 10 Cu    0.00036   -0.00095   -0.00108
 11 Cu   -0.00005   -0.00043    0.00086
 12 Cu   -0.00079    0.00097   -0.00133
 13 Cu   -0.00032   -0.00237   -0.00178
 14 Cu    0.00005    0.00068    0.00124
 15 Cu   -0.00108    0.00012   -0.00100
 16 Cu    0.00098    0.00284    0.04734
 17 Cu    0.01054   -0.00015    0.03875
 18 Cu    0.00494   -0.00023    0.03627
 19 Cu   -0.00575   -0.00090    0.03834
 20 Cu   -0.01332   -0.04198   -0.03120
 21 Cu   -0.00105    0.01896   -0.08240
 22 Cu   -0.02143    0.00631   -0.07666
 23 Cu   -0.00035    0.00004    0.00034
 24 Cu   -0.00074    0.00020    0.00047
 25 Cu   -0.00009   -0.00004   -0.00024
 26 Cu   -0.00065    0.00017    0.00062
 27 Cu   -0.00110    0.00046   -0.00049
 28 Cu   -0.00050    0.00011   -0.00132
 29 Cu   -0.00128    0.00001    0.00076
 30 Cu    0.00219    0.00056    0.04741
 31 Cu    0.00382   -0.00057    0.04807
 32 Cu    0.00796    0.01344   -0.08083
 33 Cu   -0.00310   -0.02094   -0.08117
 34 Cu   -0.00067   -0.00016    0.00103
 35 Cu   -0.00070    0.00020    0.00050
 36 Cu   -0.00032    0.00033   -0.00018
 37 Cu    0.00065   -0.00168   -0.00245
 38 Cu   -0.00377    0.00512    0.03901
 39 Cu   -0.00380    0.00505    0.05245
 40 Cu   -0.01024   -0.00083   -0.09733
 41 Cu    0.00741   -0.00725   -0.07572
 42 Cu    0.01002    0.00662   -0.05188
 43 Cu   -0.00084   -0.00007   -0.00030
 44 Cu    0.00020   -0.00007   -0.00037
 45 Cu    0.00051   -0.00192   -0.00003
 46 Cu    0.00029   -0.00020   -0.00030
 47 Cu   -0.00113    0.00036   -0.00083
 48 H    -0.00843    0.01610   -0.01015
 49 H    -0.00035   -0.00194    0.00043
 50 H    -0.01054    0.00013    0.00347
 51 H     0.01778    0.00107   -0.00064
 52 H     0.00628    0.00158   -0.01889
 53 H    -0.00230   -0.00127   -0.00139
 54 H     0.00360    0.00010    0.00827
 55 H    -0.00052    0.00431    0.00167
 56 H     0.00034    0.00053    0.00033
 57 H    -0.00390    0.01033    0.00243
 58 H     0.00436    0.00073    0.00668
 59 H    -0.00463   -0.00005   -0.00194
 60 H    -0.02045    0.00237    0.00003
 61 H    -0.00538    0.00164    0.01668
 62 H     0.00273    0.00237    0.00019
 63 H     0.00211   -0.00215    0.01194
 64 H     0.00353   -0.00121    0.00045
 65 H     0.00026    0.00170    0.00346
 66 O     0.02840   -0.02612    0.00287
 67 O    -0.02418    0.00253    0.01679
 68 O    -0.00382   -0.00382   -0.01182
 69 O     0.01081   -0.00557   -0.00109
 70 O     0.00730   -0.01332   -0.00864
 71 O     0.03211   -0.00086   -0.01925
 72 O     0.01076    0.00328   -0.01221
 73 O     0.00405   -0.00072    0.00070

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .------------------.  
     /|                  |  
    / |                  |  
   /  |                  |  
  /   |                  |  
 *    |                  |  
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 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    |                  |  
 |    | H        O       |  
 |    |         H   H  O |  
 |   H|    H  OO       H |  
 |   H|O      H    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     1.139409    1.483485   14.205604    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.443123    3.693053   14.175025    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.739982    1.482274   14.199659    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.009678    3.698296   14.177050    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.280754    4.443759   16.325698    ( 0.0000,  0.0000,  0.0000)
  13 Cu     4.991006    2.203414   16.328279    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.697691    4.446576   16.251248    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.431952    2.204535   16.277564    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.729637    5.932267   14.188865    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.013952    8.151656   14.184763    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.293746    5.908995   14.204616    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.578866    8.153768   14.176453    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.579419    6.655172   16.262708    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.288699    8.855574   16.284983    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.004223    6.658150   16.296934    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.298178    1.468763   14.193476    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.579488    3.696533   14.183849    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.164428    4.448617   16.236640    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.580285    2.204650   16.354802    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.158041    5.930537   14.176514    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.441123    8.149329   14.174627    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.718978    8.885167   16.258340    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.433543    6.670568   16.287906    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.145093    8.880253   16.254092    ( 0.0000,  0.0000,  0.0000)
  48 H      0.441414    1.716530   19.833883    ( 0.0000,  0.0000,  0.0000)
  49 H      6.256386    2.962132   17.213760    ( 0.0000,  0.0000,  0.0000)
  50 H      6.741020    2.481154   20.044168    ( 0.0000,  0.0000,  0.0000)
  51 H      3.000067    4.638408   19.675213    ( 0.0000,  0.0000,  0.0000)
  52 H      4.175331    4.606104   18.595147    ( 0.0000,  0.0000,  0.0000)
  53 H      0.766469    3.796028   19.696346    ( 0.0000,  0.0000,  0.0000)
  54 H      1.362942    4.723603   18.544556    ( 0.0000,  0.0000,  0.0000)
  55 H      4.746099    1.541213   20.265663    ( 0.0000,  0.0000,  0.0000)
  56 H      4.694236    3.121114   20.284539    ( 0.0000,  0.0000,  0.0000)
  57 H      0.369852    6.010399   19.679829    ( 0.0000,  0.0000,  0.0000)
  58 H      7.363356    6.912479   18.577622    ( 0.0000,  0.0000,  0.0000)
  59 H      6.109282    6.782781   20.152611    ( 0.0000,  0.0000,  0.0000)
  60 H      3.030644    8.942353   19.645914    ( 0.0000,  0.0000,  0.0000)
  61 H      4.221100    8.954649   18.582271    ( 0.0000,  0.0000,  0.0000)
  62 H      0.829423    8.271785   19.713035    ( 0.0000,  0.0000,  0.0000)
  63 H      1.306516    9.235069   18.572355    ( 0.0000,  0.0000,  0.0000)
  64 H      4.640435    5.919524   20.101924    ( 0.0000,  0.0000,  0.0000)
  65 H      4.644410    7.644668   20.099100    ( 0.0000,  0.0000,  0.0000)
  66 O      7.668018    2.562343   19.617094    ( 0.0000,  0.0000,  0.0000)
  67 O      4.022676    4.649381   19.586184    ( 0.0000,  0.0000,  0.0000)
  68 O      1.372490    0.209141   19.568274    ( 0.0000,  0.0000,  0.0000)
  69 O      5.197540    2.342127   20.651375    ( 0.0000,  0.0000,  0.0000)
  70 O      7.514421    6.870419   19.573927    ( 0.0000,  0.0000,  0.0000)
  71 O      4.053465    8.915053   19.572877    ( 0.0000,  0.0000,  0.0000)
  72 O      1.328254    4.687068   19.548175    ( 0.0000,  0.0000,  0.0000)
  73 O      5.115136    6.780129   20.492060    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  14:11:45  -4.56   +inf  -270.433091    3             
iter:   2  14:12:03  -5.14  -3.51  -270.432761    3             
iter:   3  14:12:21  -6.00  -3.61  -270.431402    2             
iter:   4  14:12:39  -6.25  -4.01  -270.431329    3             
iter:   5  14:12:58  -6.45  -4.16  -270.431374    2             
iter:   6  14:13:16  -6.92  -4.25  -270.431341    2             
iter:   7  14:13:34  -6.60  -4.49  -270.431296    2             
iter:   8  14:13:52  -7.66  -4.64  -270.431286    2             

Converged after 8 iterations.

Dipole moment: (39.465502, -10.983432, 0.100399) |e|*Ang

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

Kinetic:       -607.908072
Potential:     +455.014572
External:        +0.000000
XC:            -128.231973
Entropy (-ST):   -0.517201
Local:          +10.952787
--------------------------
Free energy:   -270.689887
Extrapolated:  -270.431286

Fermi level: -2.24394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   295     -2.50473    0.23284
  0   296     -2.46627    0.22558
  0   297     -2.33292    0.17721
  0   298     -2.01383    0.02276

  1   295     -2.57239    0.24097
  1   296     -2.52168    0.23536
  1   297     -2.41002    0.21008
  1   298     -2.34738    0.18444


No gap

Forces in eV/Ang:
  0 Cu    0.00155    0.00090    0.03539
  1 Cu   -0.00723   -0.00089    0.04170
  2 Cu   -0.00134   -0.00469    0.03540
  3 Cu    0.00500   -0.00014    0.02497
  4 Cu   -0.01445   -0.02197   -0.10739
  5 Cu   -0.00759    0.02714    0.04396
  6 Cu   -0.00081   -0.02369   -0.05521
  7 Cu   -0.01412   -0.00035   -0.07069
  8 Cu    0.00002    0.00110    0.00010
  9 Cu   -0.00098    0.00006   -0.00024
 10 Cu    0.00109   -0.00024   -0.00040
 11 Cu    0.00018   -0.00011   -0.00105
 12 Cu    0.00311   -0.00147   -0.00131
 13 Cu    0.00138   -0.00210   -0.00503
 14 Cu   -0.00058    0.00305   -0.00295
 15 Cu   -0.00118   -0.00159   -0.00680
 16 Cu    0.00088    0.00245    0.04429
 17 Cu    0.01061   -0.00078    0.03599
 18 Cu    0.00487   -0.00065    0.03351
 19 Cu   -0.00592   -0.00149    0.03543
 20 Cu   -0.01375   -0.04211   -0.03209
 21 Cu   -0.00142    0.01867   -0.08470
 22 Cu   -0.02200    0.00634   -0.07887
 23 Cu    0.00018    0.00005   -0.00116
 24 Cu    0.00028    0.00064   -0.00138
 25 Cu    0.00082   -0.00053   -0.00238
 26 Cu   -0.00081    0.00072   -0.00346
 27 Cu    0.00031    0.00144   -0.00382
 28 Cu    0.00102   -0.00237   -0.00277
 29 Cu   -0.00146    0.00250   -0.00032
 30 Cu    0.00208    0.00087    0.04466
 31 Cu    0.00387    0.00000    0.04485
 32 Cu    0.00705    0.01286   -0.08192
 33 Cu   -0.00351   -0.02092   -0.08421
 34 Cu    0.00053   -0.00035   -0.00153
 35 Cu    0.00060    0.00022    0.00068
 36 Cu   -0.00088    0.00036   -0.00553
 37 Cu    0.00059    0.00173   -0.00352
 38 Cu   -0.00357    0.00479    0.03588
 39 Cu   -0.00371    0.00445    0.04961
 40 Cu   -0.01100   -0.00100   -0.09893
 41 Cu    0.00735   -0.00758   -0.07800
 42 Cu    0.00988    0.00643   -0.05453
 43 Cu   -0.00146    0.00026   -0.00210
 44 Cu    0.00027    0.00105   -0.00125
 45 Cu   -0.00039   -0.00339   -0.00171
 46 Cu    0.00105    0.00204   -0.00276
 47 Cu    0.00089   -0.00047   -0.00433
 48 H     0.00616   -0.00622   -0.00384
 49 H     0.00070   -0.00157   -0.00131
 50 H     0.01162   -0.00217   -0.00679
 51 H    -0.00787   -0.00063    0.00293
 52 H     0.00495    0.00083   -0.00157
 53 H     0.00747    0.00318   -0.00531
 54 H     0.00470   -0.00011   -0.00109
 55 H     0.00256   -0.00131    0.00141
 56 H     0.00449    0.00395    0.00232
 57 H     0.00837   -0.01058    0.00313
 58 H     0.00316   -0.00203   -0.00808
 59 H    -0.00310    0.00364    0.00320
 60 H     0.01430    0.00050   -0.00182
 61 H    -0.00082    0.00328    0.00570
 62 H     0.00143   -0.00339   -0.00194
 63 H     0.00118   -0.00527    0.00106
 64 H    -0.00850   -0.00432    0.00311
 65 H     0.00034   -0.00383    0.00547
 66 O    -0.01654    0.00086   -0.00132
 67 O     0.01334   -0.00290   -0.00891
 68 O     0.00162    0.00551    0.00552
 69 O    -0.00009   -0.00050   -0.00032
 70 O    -0.00956    0.01369    0.01029
 71 O    -0.02017   -0.00582   -0.00321
 72 O    -0.01050   -0.00536    0.00323
 73 O     0.01064    0.01152   -0.00964

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:   117.585   117.583   0.6% |
 Symmetrize density:                         0.002     0.002   0.0% |
Forces:                                    695.665   695.665   3.6% ||
Hamiltonian:                                94.939     0.525   0.0% |
 Atomic:                                     5.139     0.587   0.0% |
  XC Correction:                             4.552     4.552   0.0% |
 Calculate atomic Hamiltonians:             59.202    59.202   0.3% |
 Communicate:                                5.406     5.406   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.199     0.199   0.0% |
 XC 3D grid:                                24.468    24.468   0.1% |
LCAO initialization:                        44.488     0.158   0.0% |
 LCAO eigensolver:                           6.943     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.615     6.615   0.0% |
  Orbital Layouts:                           0.192     0.192   0.0% |
  Potential matrix:                          0.114     0.114   0.0% |
  Sum over cells:                            0.019     0.019   0.0% |
 LCAO to grid:                              34.864    34.864   0.2% |
 Set positions (LCAO WFS):                   2.522     2.189   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.166     0.166   0.0% |
  mktci:                                     0.164     0.164   0.0% |
PWDescriptor:                                0.081     0.081   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               18136.035    34.289   0.2% |
 Davidson:                               15210.768  4434.715  23.1% |--------|
  Apply H:                                1255.234  1228.252   6.4% |--|
   HMM T:                                   26.982    26.982   0.1% |
  Subspace diag:                          2356.906     0.162   0.0% |
   calc_h_matrix:                         1581.575   348.292   1.8% ||
    Apply H:                              1233.283  1205.432   6.3% |--|
     HMM T:                                 27.851    27.851   0.1% |
   diagonalize:                             85.552    85.552   0.4% |
   rotate_psi:                             689.617   689.617   3.6% ||
  calc. matrices:                         5020.294  2550.992  13.3% |----|
   Apply H:                               2469.302  2415.229  12.6% |----|
    HMM T:                                  54.073    54.073   0.3% |
  diagonalize:                             736.483   736.483   3.8% |-|
  rotate_psi:                             1407.137  1407.137   7.3% |--|
 Density:                                 1512.368     0.027   0.0% |
  Atomic density matrices:                  11.217    11.217   0.1% |
  Mix:                                     852.325   852.325   4.4% |-|
  Multipole moments:                         1.381     1.381   0.0% |
  Pseudo density:                          647.419   647.395   3.4% ||
   Symmetrize density:                       0.024     0.024   0.0% |
 Hamiltonian:                             1266.285     7.121   0.0% |
  Atomic:                                   69.957     7.936   0.0% |
   XC Correction:                           62.021    62.021   0.3% |
  Calculate atomic Hamiltonians:           793.011   793.011   4.1% |-|
  Communicate:                              68.511    68.511   0.4% |
  Poisson:                                   2.682     2.682   0.0% |
  XC 3D grid:                              325.003   325.003   1.7% ||
 Orthonormalize:                           112.324     0.015   0.0% |
  calc_s_matrix:                            12.019    12.019   0.1% |
  inverse-cholesky:                          3.945     3.945   0.0% |
  projections:                              71.507    71.507   0.4% |
  rotate_psi_s:                             24.839    24.839   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     125.127   125.127   0.7% |
-------------------------------------------------------------------
Total:                                             19213.971 100.0%

Date: Wed Aug 25 14:14:02 2021
