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

User:   hhkri@x098.nifl.fysik.dtu.dk
Date:   Wed Aug 25 21:46:51 2021
Arch:   x86_64
Pid:    12153
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: -2177556.349379

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: 265.66 MiB
  Calculator: 768.76 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: 727.26 MiB
      Arrays psit_nG: 342.86 MiB
      Eigensolver: 367.41 MiB
      Projections: 0.96 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: 72
Number of atomic orbitals: 480
Number of bands in calculation: 360
Bands to converge: occupied states only
Number of valence electrons: 592

... initialized

Initializing position-dependent things.

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

      .------------------.  
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 |   O|                  |  
 |   H|H O   H OHO   H   |  
 |    | H       H        |  
 |   HO    H HO  H       |  
 |    H      H       O   |  
 |H   |  Cu    Cu  H     |  
 |    |    Cu    Cu    Cu|  
 |    |                  |  
 |    Cu    CCu   CCu   Cu  
 |    |CCu    CCu   CCu  |  
 |    |          Cu      |  
 |    | CCu   CCu    CCu |  
 |   Cu   CCu   CCu    Cu|  
 |    |                  |  
 |    Cu   CCu   CCu   Cu|  
 |    CCu    CCu   CCu   |  
 |    |                  |  
 |    | Cu     Cu    Cu  |  
 |  Cu|   Cu     Cu      |  
 |    |                  |  
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 |    .------------------.  
 |   /                  /   
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 |/                  /      
 *------------------*       

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165276    1.483839   14.183638    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455564    3.703732   14.193182    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736807    1.481893   14.188411    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.000582    3.713255   14.227132    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.309444    4.443930   16.285396    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.020496    2.213440   16.291625    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.742625    4.440708   16.397802    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450435    2.195028   16.270862    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.737331    5.924076   14.200027    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019967    8.153741   14.191599    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303379    5.926647   14.195242    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588290    8.158424   14.188302    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.575126    6.685469   16.269872    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305238    8.910932   16.285454    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.034779    6.683535   16.282379    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302783    1.480527   14.187220    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.603502    3.713458   14.205386    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.159826    4.448037   16.306449    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593460    2.220519   16.271956    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.160371    5.933333   14.174864    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.449521    8.138535   14.202692    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735091    8.891446   16.266406    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445015    6.677973   16.323073    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160709    8.895156   16.261695    ( 0.0000,  0.0000,  0.0000)
  48 H      0.290260    1.213444   20.028043    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001244    2.071434   19.142045    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874451    2.056227   21.036243    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927674    4.242990   19.976378    ( 0.0000,  0.0000,  0.0000)
  52 H      0.631636    3.561254   20.083962    ( 0.0000,  0.0000,  0.0000)
  53 H      0.975555    4.675593   19.036820    ( 0.0000,  0.0000,  0.0000)
  54 H      4.519337    1.270889   20.909740    ( 0.0000,  0.0000,  0.0000)
  55 H      4.253841    3.421834   20.309802    ( 0.0000,  0.0000,  0.0000)
  56 H      0.447765    5.898931   20.802788    ( 0.0000,  0.0000,  0.0000)
  57 H      6.735946    6.639284   20.962907    ( 0.0000,  0.0000,  0.0000)
  58 H      2.802731    8.696118   20.042260    ( 0.0000,  0.0000,  0.0000)
  59 H      4.014224    8.859700   19.047814    ( 0.0000,  0.0000,  0.0000)
  60 H      0.602092    7.818824   20.434741    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974079    8.440300   18.953911    ( 0.0000,  0.0000,  0.0000)
  62 H      4.694510    5.587674   20.443086    ( 0.0000,  0.0000,  0.0000)
  63 H      4.612465    7.185817   20.557007    ( 0.0000,  0.0000,  0.0000)
  64 O      7.472648    2.097088   20.008448    ( 0.0000,  0.0000,  0.0000)
  65 O      3.903073    4.205507   19.759626    ( 0.0000,  0.0000,  0.0000)
  66 O      1.093971    8.672051   19.907220    ( 0.0000,  0.0000,  0.0000)
  67 O      4.903236    2.132458   21.237500    ( 0.0000,  0.0000,  0.0000)
  68 O      0.040860    6.774464   21.069018    ( 0.0000,  0.0000,  0.0000)
  69 O      3.822653    8.712010   20.004006    ( 0.0000,  0.0000,  0.0000)
  70 O      1.109995    4.453579   19.989581    ( 0.0000,  0.0000,  0.0000)
  71 O      5.156832    6.397551   20.832101    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:47:56  +0.57   +inf  -311.967128    3             
iter:   2  21:48:14  -1.45  -1.13  -299.663013    31            
iter:   3  21:48:32  -0.68  -1.17  -369.327626    39            
iter:   4  21:48:49  -0.35  -1.05  -316.701704    38            
iter:   5  21:49:07  -1.61  -1.40  -280.567260    4             
iter:   6  21:49:25  -2.30  -1.56  -274.260144    4             
iter:   7  21:49:43  -1.65  -1.61  -267.200098    4             
iter:   8  21:50:00  -2.92  -1.68  -265.376626    4             
iter:   9  21:50:18  -1.52  -1.77  -264.568297    33            
iter:  10  21:50:36  -3.03  -1.82  -264.517839    3             
iter:  11  21:50:54  -2.73  -1.81  -265.331315    3             
iter:  12  21:51:11  -2.48  -1.78  -264.781715    3             
iter:  13  21:51:29  -2.91  -1.90  -264.899722    2             
iter:  14  21:51:47  -1.97  -1.84  -263.554580    33            
iter:  15  21:52:05  -2.14  -1.96  -264.429879    35            
iter:  16  21:52:23  -2.69  -1.99  -263.101003    4             
iter:  17  21:52:40  -2.58  -2.27  -263.381857    4             
iter:  18  21:52:58  -2.66  -2.16  -262.954863    4             
iter:  19  21:53:16  -3.77  -2.53  -262.841750    3             
iter:  20  21:53:34  -4.45  -2.91  -262.833342    3             
iter:  21  21:53:51  -4.64  -3.06  -262.833546    3             
iter:  22  21:54:09  -5.05  -3.12  -262.833632    2             
iter:  23  21:54:27  -4.78  -3.15  -262.834881    3             
iter:  24  21:54:45  -4.73  -3.19  -262.833013    3             
iter:  25  21:55:03  -5.13  -3.32  -262.832535    3             
iter:  26  21:55:21  -5.86  -3.63  -262.832094    3             
iter:  27  21:55:39  -5.60  -3.81  -262.831862    3             
iter:  28  21:55:56  -6.43  -3.86  -262.831757    2             
iter:  29  21:56:14  -6.39  -4.07  -262.831759    2             
iter:  30  21:56:32  -6.48  -4.15  -262.831791    2             
iter:  31  21:56:50  -6.70  -4.15  -262.831755    2             
iter:  32  21:57:08  -6.90  -4.38  -262.831777    2             
iter:  33  21:57:25  -7.14  -4.37  -262.831771    2             
iter:  34  21:57:43  -7.03  -4.58  -262.831757    2             
iter:  35  21:58:01  -6.94  -4.51  -262.831724    2             
iter:  36  21:58:19  -7.39  -4.63  -262.831719    2             
iter:  37  21:58:37  -7.57  -4.99  -262.831728    2             

Converged after 37 iterations.

Dipole moment: (29.929315, 26.772568, -1.094214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.849850
Potential:     +458.439130
External:        +0.000000
XC:            -122.023104
Entropy (-ST):   -0.566403
Local:          +10.885297
--------------------------
Free energy:   -263.114929
Extrapolated:  -262.831728

Fermi level: -3.22454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39171    0.21045
  0   295     -3.37634    0.20506
  0   296     -3.28866    0.16376
  0   297     -3.20881    0.11519

  1   294     -3.51016    0.23641
  1   295     -3.47090    0.23039
  1   296     -3.41230    0.21683
  1   297     -3.27836    0.15784


No gap

Forces in eV/Ang:
  0 Cu    0.00094   -0.00131    0.05046
  1 Cu    0.00243    0.00009    0.04901
  2 Cu   -0.00051    0.00012    0.04254
  3 Cu   -0.00115    0.00203    0.04555
  4 Cu    0.02527    0.01425   -0.01803
  5 Cu    0.00462   -0.02215   -0.02323
  6 Cu   -0.01773    0.03354    0.04166
  7 Cu   -0.00027   -0.00502   -0.04021
  8 Cu    0.00267   -0.04021   -0.00641
  9 Cu    0.00211    0.06261    0.15658
 10 Cu   -0.00444   -0.03972   -0.00141
 11 Cu    0.07444   -0.02358   -0.05022
 12 Cu    0.01575    0.00957    0.03619
 13 Cu    0.01049   -0.01133    0.01235
 14 Cu   -0.07163    0.01975   -0.14109
 15 Cu   -0.00381    0.12319    0.04373
 16 Cu    0.00425    0.00092    0.04856
 17 Cu    0.00233    0.00170    0.04051
 18 Cu   -0.00129    0.00200    0.04338
 19 Cu    0.00123    0.00285    0.04615
 20 Cu   -0.00134   -0.01006   -0.04041
 21 Cu   -0.00083   -0.02389    0.00322
 22 Cu   -0.02009   -0.01422   -0.04000
 23 Cu   -0.05298   -0.02167    0.15006
 24 Cu    0.01364    0.00737   -0.02404
 25 Cu   -0.00482    0.00441   -0.02800
 26 Cu   -0.01710    0.01124   -0.02820
 27 Cu    0.12871   -0.06677    0.04400
 28 Cu    0.00133   -0.01640   -0.00715
 29 Cu   -0.10601   -0.04865    0.02736
 30 Cu    0.00105    0.00179    0.04430
 31 Cu   -0.00012    0.00384    0.05195
 32 Cu   -0.00007    0.00078   -0.05173
 33 Cu   -0.00281    0.01354   -0.03007
 34 Cu    0.00254    0.03916    0.00998
 35 Cu   -0.08651   -0.03522   -0.07652
 36 Cu    0.06557    0.02568   -0.14705
 37 Cu   -0.00643   -0.00388    0.01760
 38 Cu   -0.00201    0.00211    0.04859
 39 Cu   -0.00233    0.00263    0.04755
 40 Cu    0.00499    0.02108   -0.05594
 41 Cu   -0.00198   -0.01154   -0.01202
 42 Cu    0.02062   -0.00650   -0.03275
 43 Cu    0.05673   -0.02205    0.16530
 44 Cu    0.00541    0.06439   -0.07819
 45 Cu    0.00677    0.00601    0.01905
 46 Cu   -0.00680   -0.07443   -0.13425
 47 Cu   -0.00325    0.00283    0.02451
 48 H    -0.00328    0.00353   -0.00209
 49 H    -0.00201   -0.00324   -0.00615
 50 H     0.00004    0.00430   -0.00254
 51 H    -0.00347    0.00795   -0.00275
 52 H    -0.00444   -0.01431   -0.00838
 53 H    -0.02456    0.00738   -0.02241
 54 H     0.00240   -0.00684   -0.00855
 55 H     0.01118   -0.03044   -0.00208
 56 H    -0.00847    0.00212    0.00037
 57 H    -0.01224   -0.00123    0.00052
 58 H     0.00090   -0.00583    0.00514
 59 H     0.01423   -0.00204   -0.01487
 60 H     0.00245    0.01005   -0.00867
 61 H    -0.00002    0.00016   -0.00782
 62 H     0.00192    0.01939    0.00411
 63 H    -0.00768    0.00125    0.00063
 64 O    -0.00379    0.00375    0.00983
 65 O    -0.04313    0.03376   -0.03656
 66 O     0.01382   -0.00986   -0.00633
 67 O    -0.00560    0.00310    0.02271
 68 O    -0.00149    0.00201   -0.00170
 69 O    -0.01159    0.01057    0.00537
 70 O     0.03143    0.00617   -0.00548
 71 O     0.00552   -0.01192   -0.00617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165543    1.479818   14.182997    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455775    3.709993   14.208840    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736363    1.477921   14.188270    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.008026    3.710897   14.222110    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311019    4.444887   16.289015    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021545    2.212307   16.292860    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735462    4.442683   16.383693    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.450054    2.207347   16.275235    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732033    5.921909   14.215033    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021331    8.154478   14.189195    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302897    5.927088   14.192442    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586580    8.159548   14.185482    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.587997    6.678792   16.274272    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305371    8.909292   16.284739    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.024178    6.678670   16.285115    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303037    1.484443   14.188218    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.594851    3.709936   14.197734    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166383    4.450605   16.291744    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592817    2.220131   16.273716    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166044    5.931128   14.191394    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450062    8.144974   14.194873    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735768    8.892047   16.268311    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444335    6.670530   16.309648    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160384    8.895439   16.264146    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289932    1.213797   20.027834    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001043    2.071110   19.141430    ( 0.0000,  0.0000,  0.0000)
  50 H      5.874455    2.056657   21.035989    ( 0.0000,  0.0000,  0.0000)
  51 H      2.927327    4.243785   19.976103    ( 0.0000,  0.0000,  0.0000)
  52 H      0.631192    3.559823   20.083124    ( 0.0000,  0.0000,  0.0000)
  53 H      0.973099    4.676331   19.034579    ( 0.0000,  0.0000,  0.0000)
  54 H      4.519577    1.270205   20.908885    ( 0.0000,  0.0000,  0.0000)
  55 H      4.254959    3.418790   20.309594    ( 0.0000,  0.0000,  0.0000)
  56 H      0.446918    5.899143   20.802825    ( 0.0000,  0.0000,  0.0000)
  57 H      6.734722    6.639161   20.962959    ( 0.0000,  0.0000,  0.0000)
  58 H      2.802821    8.695535   20.042774    ( 0.0000,  0.0000,  0.0000)
  59 H      4.015647    8.859496   19.046327    ( 0.0000,  0.0000,  0.0000)
  60 H      0.602337    7.819829   20.433874    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974077    8.440316   18.953129    ( 0.0000,  0.0000,  0.0000)
  62 H      4.694702    5.589613   20.443497    ( 0.0000,  0.0000,  0.0000)
  63 H      4.611697    7.185942   20.557070    ( 0.0000,  0.0000,  0.0000)
  64 O      7.472269    2.097463   20.009431    ( 0.0000,  0.0000,  0.0000)
  65 O      3.898760    4.208883   19.755970    ( 0.0000,  0.0000,  0.0000)
  66 O      1.095353    8.671065   19.906587    ( 0.0000,  0.0000,  0.0000)
  67 O      4.902676    2.132768   21.239771    ( 0.0000,  0.0000,  0.0000)
  68 O      0.040711    6.774665   21.068848    ( 0.0000,  0.0000,  0.0000)
  69 O      3.821494    8.713067   20.004543    ( 0.0000,  0.0000,  0.0000)
  70 O      1.113138    4.454196   19.989033    ( 0.0000,  0.0000,  0.0000)
  71 O      5.157384    6.396359   20.831484    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  21:59:07  -2.99   +inf  -262.922561    3             
iter:   2  21:59:25  -4.13  -2.88  -262.877283    3             
iter:   3  21:59:43  -4.22  -2.95  -262.863034    3             
iter:   4  22:00:01  -3.99  -3.08  -262.852379    3             
iter:   5  22:00:19  -4.75  -3.41  -262.847678    3             
iter:   6  22:00:36  -4.95  -3.63  -262.847839    3             
iter:   7  22:00:54  -5.42  -3.65  -262.847284    2             
iter:   8  22:01:12  -6.32  -3.94  -262.847105    2             
iter:   9  22:01:30  -5.72  -4.01  -262.846679    2             
iter:  10  22:01:48  -6.14  -4.13  -262.846679    2             
iter:  11  22:02:05  -6.58  -4.30  -262.846726    2             
iter:  12  22:02:23  -7.49  -4.51  -262.846722    2             

Converged after 12 iterations.

Dipole moment: (29.952161, 26.887758, -1.094832) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -610.485992
Potential:     +458.927509
External:        +0.000000
XC:            -121.870061
Entropy (-ST):   -0.566280
Local:          +10.864962
--------------------------
Free energy:   -263.129862
Extrapolated:  -262.846722

Fermi level: -3.22522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39106    0.21001
  0   295     -3.37632    0.20480
  0   296     -3.28874    0.16342
  0   297     -3.20789    0.11420

  1   294     -3.51116    0.23645
  1   295     -3.47063    0.23021
  1   296     -3.41224    0.21662
  1   297     -3.27996    0.15838


No gap

Forces in eV/Ang:
  0 Cu    0.00086   -0.00096    0.04920
  1 Cu    0.00346   -0.00077    0.04887
  2 Cu   -0.00040    0.00060    0.04142
  3 Cu   -0.00126   -0.00014    0.04395
  4 Cu    0.00913    0.02008    0.00524
  5 Cu    0.00512   -0.01277   -0.04350
  6 Cu   -0.02121    0.02510    0.01055
  7 Cu    0.00207   -0.00220   -0.04558
  8 Cu    0.00813    0.00657    0.01837
  9 Cu    0.00800   -0.01464    0.02277
 10 Cu   -0.00809    0.00868    0.01838
 11 Cu    0.01902   -0.01194   -0.02145
 12 Cu    0.00717    0.00993    0.01353
 13 Cu   -0.00350    0.00581    0.00510
 14 Cu    0.00103   -0.00769   -0.07621
 15 Cu   -0.00309    0.03578    0.03394
 16 Cu    0.00427   -0.00007    0.04694
 17 Cu    0.00127    0.00332    0.03913
 18 Cu    0.00020    0.00125    0.04335
 19 Cu    0.00232    0.00454    0.04483
 20 Cu   -0.00151   -0.01020   -0.05319
 21 Cu   -0.01810   -0.01462    0.01556
 22 Cu   -0.00055   -0.00086   -0.02532
 23 Cu    0.00766   -0.00046    0.02639
 24 Cu    0.00289   -0.00935    0.00560
 25 Cu    0.00123    0.01399    0.02103
 26 Cu   -0.00217   -0.01198    0.00894
 27 Cu    0.02291   -0.02150    0.03003
 28 Cu    0.00483   -0.04074   -0.00994
 29 Cu   -0.01397   -0.01778    0.02120
 30 Cu    0.00101    0.00201    0.04465
 31 Cu   -0.00107    0.00302    0.05157
 32 Cu   -0.00289    0.00374   -0.05901
 33 Cu    0.01508    0.01869   -0.01073
 34 Cu   -0.00065    0.00019    0.01014
 35 Cu   -0.02336   -0.01545   -0.03094
 36 Cu   -0.01140   -0.01675   -0.05482
 37 Cu    0.00773    0.00787    0.00586
 38 Cu   -0.00349    0.00135    0.04827
 39 Cu   -0.00232    0.00459    0.04730
 40 Cu    0.00309   -0.00039   -0.04244
 41 Cu    0.00009   -0.02971   -0.00408
 42 Cu    0.01885   -0.00587    0.00997
 43 Cu   -0.00592    0.00688    0.01805
 44 Cu    0.00068    0.02806   -0.02846
 45 Cu   -0.01585    0.00351    0.00533
 46 Cu    0.00272    0.01210   -0.05301
 47 Cu    0.01607    0.00296    0.00541
 48 H     0.00213    0.00534    0.00564
 49 H     0.02329    0.00411    0.04228
 50 H    -0.03412    0.01535    0.00795
 51 H    -0.13313    0.01342    0.02070
 52 H     0.05461    0.08549   -0.01245
 53 H    -0.00311   -0.01106    0.07990
 54 H     0.01251    0.04304    0.01069
 55 H    -0.08745    0.18312   -0.14707
 56 H     0.00143   -0.00931   -0.00454
 57 H     0.02235    0.00175    0.00365
 58 H    -0.04030   -0.00280   -0.00469
 59 H    -0.01581   -0.01732    0.08292
 60 H     0.00199   -0.00267   -0.00511
 61 H     0.00187   -0.00144   -0.00368
 62 H    -0.04136   -0.06545   -0.03513
 63 H     0.02984   -0.04416    0.02060
 64 O    -0.03093   -0.00367   -0.05022
 65 O     0.22198   -0.23159    0.11428
 66 O     0.00105    0.01391   -0.01674
 67 O     0.00791   -0.04021   -0.04013
 68 O    -0.04618    0.01016   -0.00294
 69 O     0.07914    0.01670   -0.08776
 70 O    -0.08407   -0.08358   -0.11051
 71 O     0.00919    0.13425    0.01686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166788    1.474842   14.184052    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456927    3.717267   14.233371    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734874    1.473242   14.190032    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.020564    3.706295   14.212733    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314009    4.447299   16.295566    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022650    2.211328   16.295148    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.725460    4.444649   16.355644    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449186    2.228554   16.285029    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.725373    5.918802   14.239030    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.023565    8.154521   14.186399    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302347    5.929204   14.190735    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.583935    8.159856   14.182456    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.608608    6.667072   16.283687    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306073    8.902629   16.282669    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.007723    6.669906   16.291241    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303325    1.489989   14.190708    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.580148    3.703317   14.183630    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.174422    4.452442   16.265136    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592735    2.220424   16.276825    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.173419    5.928750   14.216653    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450898    8.157057   14.180800    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735033    8.893270   16.271570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.443667    6.661316   16.285040    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161640    8.896154   16.268183    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289697    1.214866   20.028140    ( 0.0000,  0.0000,  0.0000)
  49 H      7.003245    2.071090   19.145074    ( 0.0000,  0.0000,  0.0000)
  50 H      5.870820    2.058902   21.036479    ( 0.0000,  0.0000,  0.0000)
  51 H      2.912629    4.246340   19.977924    ( 0.0000,  0.0000,  0.0000)
  52 H      0.636393    3.566927   20.080612    ( 0.0000,  0.0000,  0.0000)
  53 H      0.969301    4.676192   19.039943    ( 0.0000,  0.0000,  0.0000)
  54 H      4.521251    1.273834   20.908820    ( 0.0000,  0.0000,  0.0000)
  55 H      4.247203    3.434036   20.293604    ( 0.0000,  0.0000,  0.0000)
  56 H      0.445875    5.898449   20.802394    ( 0.0000,  0.0000,  0.0000)
  57 H      6.735379    6.639174   20.963421    ( 0.0000,  0.0000,  0.0000)
  58 H      2.798647    8.694414   20.043000    ( 0.0000,  0.0000,  0.0000)
  59 H      4.015969    8.857360   19.053078    ( 0.0000,  0.0000,  0.0000)
  60 H      0.602896    7.820962   20.432105    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974273    8.440184   18.951633    ( 0.0000,  0.0000,  0.0000)
  62 H      4.690559    5.585365   20.440329    ( 0.0000,  0.0000,  0.0000)
  63 H      4.613798    7.181405   20.559359    ( 0.0000,  0.0000,  0.0000)
  64 O      7.468433    2.097601   20.005459    ( 0.0000,  0.0000,  0.0000)
  65 O      3.916364    4.188932   19.763006    ( 0.0000,  0.0000,  0.0000)
  66 O      1.097415    8.671158   19.903907    ( 0.0000,  0.0000,  0.0000)
  67 O      4.902729    2.128915   21.238694    ( 0.0000,  0.0000,  0.0000)
  68 O      0.035571    6.776034   21.068293    ( 0.0000,  0.0000,  0.0000)
  69 O      3.828304    8.716340   19.995934    ( 0.0000,  0.0000,  0.0000)
  70 O      1.108602    4.446148   19.976465    ( 0.0000,  0.0000,  0.0000)
  71 O      5.159144    6.409003   20.832414    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:02:54  -2.41   +inf  -263.407088    4             
iter:   2  22:03:12  -2.77  -2.31  -263.175410    3             
iter:   3  22:03:30  -3.55  -2.39  -262.827964    3             
iter:   4  22:03:48  -3.61  -2.79  -262.785846    3             
iter:   5  22:04:06  -3.81  -2.99  -262.781775    3             
iter:   6  22:04:24  -4.00  -3.08  -262.767562    2             
iter:   7  22:04:41  -4.32  -3.33  -262.769182    3             
iter:   8  22:04:59  -5.13  -3.59  -262.766496    2             
iter:   9  22:05:17  -4.85  -3.65  -262.764097    2             
iter:  10  22:05:35  -5.79  -3.87  -262.764003    2             
iter:  11  22:05:53  -5.62  -3.80  -262.763474    3             
iter:  12  22:06:10  -6.68  -4.09  -262.763390    2             
iter:  13  22:06:28  -6.22  -4.17  -262.763323    2             
iter:  14  22:06:46  -6.75  -4.26  -262.763362    2             
iter:  15  22:07:04  -7.12  -4.44  -262.763371    2             
iter:  16  22:07:22  -7.38  -4.59  -262.763372    2             
iter:  17  22:07:39  -6.94  -4.64  -262.763355    2             
iter:  18  22:07:57  -7.44  -4.74  -262.763359    2             

Converged after 18 iterations.

Dipole moment: (30.188280, 27.268753, -1.103278) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -606.514464
Potential:     +456.019636
External:        +0.000000
XC:            -122.862238
Entropy (-ST):   -0.565957
Local:          +10.876685
--------------------------
Free energy:   -263.046338
Extrapolated:  -262.763359

Fermi level: -3.23154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39499    0.20919
  0   295     -3.38104    0.20421
  0   296     -3.29549    0.16366
  0   297     -3.21157    0.11256

  1   294     -3.51849    0.23658
  1   295     -3.47518    0.22989
  1   296     -3.41693    0.21615
  1   297     -3.28797    0.15936


No gap

Forces in eV/Ang:
  0 Cu    0.00059   -0.00075    0.04757
  1 Cu    0.00370   -0.00066    0.04720
  2 Cu   -0.00018    0.00070    0.04002
  3 Cu   -0.00113    0.00099    0.04621
  4 Cu   -0.01461    0.02621    0.03150
  5 Cu    0.00599    0.00479   -0.06750
  6 Cu   -0.02766    0.01301   -0.03651
  7 Cu    0.00249   -0.00020   -0.04088
  8 Cu    0.00556    0.06292    0.03395
  9 Cu    0.01318   -0.11571   -0.20984
 10 Cu   -0.00325    0.06476    0.02947
 11 Cu   -0.06228    0.01210    0.01519
 12 Cu   -0.00669   -0.00038   -0.03076
 13 Cu   -0.00958    0.01493   -0.00605
 14 Cu    0.11712   -0.04417    0.02054
 15 Cu   -0.00097   -0.11753    0.01762
 16 Cu    0.00408   -0.00023    0.04556
 17 Cu    0.00177    0.00329    0.04147
 18 Cu   -0.00170    0.00215    0.04834
 19 Cu    0.00196    0.00444    0.04692
 20 Cu   -0.00175   -0.01301   -0.06533
 21 Cu   -0.03559    0.00128    0.03389
 22 Cu    0.01982    0.02076   -0.00652
 23 Cu    0.09558    0.03234   -0.18853
 24 Cu   -0.01561   -0.02156    0.03622
 25 Cu    0.00947    0.01874    0.06496
 26 Cu    0.02100   -0.03149    0.04599
 27 Cu   -0.13499    0.05548    0.00914
 28 Cu    0.00718   -0.05114   -0.00791
 29 Cu    0.12473    0.03948    0.01121
 30 Cu    0.00103    0.00082    0.04350
 31 Cu   -0.00141    0.00303    0.04944
 32 Cu   -0.00418    0.00588   -0.05579
 33 Cu    0.04219    0.02369    0.01024
 34 Cu   -0.00441   -0.06869    0.00448
 35 Cu    0.07535    0.02274    0.03539
 36 Cu   -0.13056   -0.07084    0.09595
 37 Cu    0.01235    0.00891   -0.01385
 38 Cu   -0.00144    0.00253    0.05275
 39 Cu   -0.00241    0.00205    0.05082
 40 Cu   -0.00474   -0.02822   -0.02762
 41 Cu    0.00843   -0.05443    0.00442
 42 Cu    0.01677   -0.00627    0.06520
 43 Cu   -0.09589    0.04568   -0.22637
 44 Cu   -0.00465   -0.03441    0.03983
 45 Cu   -0.02958    0.00621   -0.02388
 46 Cu    0.01414    0.13708    0.08584
 47 Cu    0.02753    0.00787   -0.02719
 48 H    -0.04920    0.06402   -0.00828
 49 H    -0.18537   -0.01878   -0.32629
 50 H     0.10310   -0.02855   -0.01546
 51 H     0.98849   -0.10102   -0.20593
 52 H    -0.23121   -0.42951    0.00540
 53 H    -0.12131    0.10910   -0.58191
 54 H    -0.05824   -0.20005   -0.07239
 55 H     0.46622   -1.14519    0.81430
 56 H    -0.07192    0.13662    0.05023
 57 H    -0.16332    0.00569   -0.01842
 58 H     0.34465    0.01808   -0.05440
 59 H     0.12359    0.10085   -0.66565
 60 H     0.00244    0.02515   -0.01473
 61 H     0.00080   -0.00708   -0.04458
 62 H     0.26606    0.39468    0.21278
 63 H    -0.26704    0.44873   -0.13543
 64 O     0.24566   -0.05471    0.34530
 65 O    -1.57504    1.41837   -0.66583
 66 O     0.00208   -0.01907    0.05224
 67 O    -0.01200    0.17931    0.14625
 68 O     0.26021   -0.14178   -0.03800
 69 O    -0.51725   -0.12819    0.72604
 70 O     0.40839    0.36543    0.58979
 71 O    -0.02564   -0.92697   -0.09725

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165743    1.479019   14.183166    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.455960    3.711160   14.212775    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736124    1.477171   14.188553    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.010038    3.710159   14.220606    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311499    4.445274   16.290066    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021722    2.212150   16.293227    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.733857    4.442998   16.379194    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449914    2.210749   16.276806    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.730965    5.921411   14.218882    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021689    8.154485   14.188746    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302809    5.927427   14.192168    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586156    8.159597   14.184997    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.591303    6.676912   16.275782    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305483    8.908223   16.284407    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021538    6.677265   16.286098    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303083    1.485332   14.188617    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.592493    3.708874   14.195471    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.167673    4.450900   16.287476    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592804    2.220178   16.274215    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.167227    5.930746   14.195446    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450196    8.146912   14.192616    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.735650    8.892243   16.268834    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444228    6.669052   16.305700    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.160586    8.895553   16.264794    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289895    1.213969   20.027883    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001396    2.071107   19.142015    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873872    2.057017   21.036068    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924969    4.244195   19.976395    ( 0.0000,  0.0000,  0.0000)
  52 H      0.632026    3.560962   20.082721    ( 0.0000,  0.0000,  0.0000)
  53 H      0.972490    4.676308   19.035439    ( 0.0000,  0.0000,  0.0000)
  54 H      4.519846    1.270787   20.908875    ( 0.0000,  0.0000,  0.0000)
  55 H      4.253715    3.421235   20.307029    ( 0.0000,  0.0000,  0.0000)
  56 H      0.446750    5.899032   20.802756    ( 0.0000,  0.0000,  0.0000)
  57 H      6.734827    6.639163   20.963033    ( 0.0000,  0.0000,  0.0000)
  58 H      2.802152    8.695355   20.042810    ( 0.0000,  0.0000,  0.0000)
  59 H      4.015699    8.859154   19.047410    ( 0.0000,  0.0000,  0.0000)
  60 H      0.602427    7.820011   20.433590    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974108    8.440294   18.952889    ( 0.0000,  0.0000,  0.0000)
  62 H      4.694038    5.588932   20.442989    ( 0.0000,  0.0000,  0.0000)
  63 H      4.612034    7.185214   20.557437    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471654    2.097485   20.008794    ( 0.0000,  0.0000,  0.0000)
  65 O      3.901584    4.205683   19.757098    ( 0.0000,  0.0000,  0.0000)
  66 O      1.095684    8.671080   19.906157    ( 0.0000,  0.0000,  0.0000)
  67 O      4.902684    2.132150   21.239598    ( 0.0000,  0.0000,  0.0000)
  68 O      0.039886    6.774885   21.068759    ( 0.0000,  0.0000,  0.0000)
  69 O      3.822586    8.713592   20.003162    ( 0.0000,  0.0000,  0.0000)
  70 O      1.112410    4.452905   19.987017    ( 0.0000,  0.0000,  0.0000)
  71 O      5.157666    6.398387   20.831633    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:08:28  -2.52   +inf  -263.366560    4             
iter:   2  22:08:46  -2.87  -2.35  -263.165094    3             
iter:   3  22:09:04  -3.66  -2.45  -262.898805    3             
iter:   4  22:09:22  -3.52  -2.84  -262.868396    4             
iter:   5  22:09:39  -4.16  -3.07  -262.855766    2             
iter:   6  22:09:57  -4.57  -3.24  -262.853334    3             
iter:   7  22:10:15  -4.53  -3.33  -262.852769    3             
iter:   8  22:10:33  -4.99  -3.62  -262.851040    3             
iter:   9  22:10:51  -5.36  -3.64  -262.849974    2             
iter:  10  22:11:09  -5.95  -3.84  -262.849942    2             
iter:  11  22:11:26  -5.83  -3.84  -262.849932    3             
iter:  12  22:11:44  -6.57  -4.09  -262.849878    2             
iter:  13  22:12:02  -6.35  -4.17  -262.849901    2             
iter:  14  22:12:20  -6.49  -4.31  -262.849890    2             
iter:  15  22:12:38  -7.13  -4.56  -262.849861    2             
iter:  16  22:12:55  -7.37  -4.73  -262.849854    2             
iter:  17  22:13:13  -7.69  -4.81  -262.849874    2             

Converged after 17 iterations.

Dipole moment: (29.994919, 26.949514, -1.095727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.772753
Potential:     +458.366375
External:        +0.000000
XC:            -122.035184
Entropy (-ST):   -0.566254
Local:          +10.874815
--------------------------
Free energy:   -263.133001
Extrapolated:  -262.849874

Fermi level: -3.22584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39129    0.20988
  0   295     -3.37667    0.20470
  0   296     -3.28951    0.16350
  0   297     -3.20808    0.11393

  1   294     -3.51184    0.23646
  1   295     -3.47095    0.23016
  1   296     -3.41260    0.21655
  1   297     -3.28084    0.15854


No gap

Forces in eV/Ang:
  0 Cu    0.00099   -0.00121    0.04882
  1 Cu    0.00394   -0.00018    0.04851
  2 Cu   -0.00054    0.00036    0.04087
  3 Cu   -0.00122    0.00082    0.04527
  4 Cu    0.00583    0.02084    0.00859
  5 Cu    0.00532   -0.01151   -0.04378
  6 Cu   -0.02217    0.02423    0.00672
  7 Cu    0.00236   -0.00253   -0.04257
  8 Cu    0.00715    0.01307    0.01779
  9 Cu    0.00847   -0.02825   -0.01008
 10 Cu   -0.00681    0.01475    0.01742
 11 Cu    0.00917   -0.01006   -0.01897
 12 Cu    0.00564    0.00646    0.00271
 13 Cu   -0.00189    0.00467    0.00142
 14 Cu    0.01801   -0.01370   -0.06572
 15 Cu   -0.00271    0.00911    0.02884
 16 Cu    0.00421    0.00038    0.04538
 17 Cu    0.00145    0.00235    0.04027
 18 Cu   -0.00011    0.00224    0.04476
 19 Cu    0.00212    0.00354    0.04584
 20 Cu   -0.00167   -0.01038   -0.05326
 21 Cu   -0.01951   -0.01156    0.01871
 22 Cu    0.00126    0.00298   -0.02197
 23 Cu    0.01977    0.00519   -0.00504
 24 Cu    0.00103   -0.00976    0.00771
 25 Cu    0.00269    0.01671    0.02310
 26 Cu    0.00022   -0.01369    0.01162
 27 Cu   -0.00354   -0.00806    0.02332
 28 Cu    0.00471   -0.03963   -0.01045
 29 Cu    0.01026   -0.00714    0.01774
 30 Cu    0.00102    0.00155    0.04507
 31 Cu   -0.00157    0.00355    0.05107
 32 Cu   -0.00337    0.00339   -0.05621
 33 Cu    0.01887    0.01930   -0.00791
 34 Cu   -0.00119   -0.01131    0.00773
 35 Cu   -0.01055   -0.01117   -0.02298
 36 Cu   -0.02897   -0.02487   -0.03995
 37 Cu    0.00587    0.00594    0.00012
 38 Cu   -0.00313    0.00235    0.04971
 39 Cu   -0.00230    0.00302    0.04860
 40 Cu    0.00088   -0.00431   -0.03950
 41 Cu    0.00248   -0.03329   -0.00200
 42 Cu    0.01860   -0.00561    0.01652
 43 Cu   -0.01861    0.01292   -0.01705
 44 Cu    0.00004    0.02012   -0.02084
 45 Cu   -0.01548    0.00582   -0.00225
 46 Cu    0.00366    0.03088   -0.03622
 47 Cu    0.01590    0.00534   -0.00069
 48 H    -0.00646    0.01508    0.00286
 49 H    -0.00887   -0.00021   -0.01508
 50 H    -0.01288    0.00734    0.00523
 51 H     0.06006   -0.00160   -0.02089
 52 H     0.01173    0.00783   -0.00999
 53 H    -0.01936    0.00707   -0.02183
 54 H     0.00176    0.00537   -0.00084
 55 H    -0.00977    0.00236   -0.01568
 56 H    -0.00926    0.01411    0.00365
 57 H    -0.00567    0.00286    0.00015
 58 H     0.02308    0.00002   -0.01333
 59 H     0.00462    0.00063   -0.03107
 60 H     0.00232    0.00099   -0.00661
 61 H     0.00197   -0.00269   -0.01036
 62 H     0.00908    0.01212    0.00577
 63 H    -0.01561    0.03210   -0.00363
 64 O     0.01275   -0.01939    0.01044
 65 O    -0.06107    0.00716    0.01740
 66 O     0.00386    0.00490   -0.00511
 67 O     0.00799   -0.01291   -0.00217
 68 O     0.00377   -0.01455   -0.00656
 69 O    -0.01829   -0.00835    0.03523
 70 O    -0.00357   -0.01182    0.00349
 71 O    -0.00614   -0.03625   -0.00609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166652    1.479844   14.185194    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456994    3.708992   14.214548    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735223    1.478210   14.190621    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.012449    3.708563   14.217524    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312441    4.446249   16.291129    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021634    2.212549   16.293648    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734609    4.441772   16.368999    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449527    2.214187   16.281004    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.732298    5.921600   14.221131    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022055    8.153444   14.189256    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303031    5.929442   14.194450    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585877    8.158170   14.185898    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593317    6.674693   16.279354    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306067    8.903230   16.283059    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.020715    6.675483   16.288694    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302989    1.484782   14.189733    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589680    3.706926   14.191413    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.165529    4.448470   16.280186    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593433    2.220857   16.274596    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166101    5.931844   14.196561    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450295    8.150440   14.188792    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733905    8.892992   16.268987    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444543    6.671265   16.299023    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.162431    8.896194   16.265193    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289215    1.215660   20.028237    ( 0.0000,  0.0000,  0.0000)
  49 H      7.000833    2.071102   19.141060    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871992    2.058089   21.036696    ( 0.0000,  0.0000,  0.0000)
  51 H      2.928913    4.244374   19.974543    ( 0.0000,  0.0000,  0.0000)
  52 H      0.634054    3.562940   20.081361    ( 0.0000,  0.0000,  0.0000)
  53 H      0.970067    4.676969   19.034152    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520268    1.271936   20.908830    ( 0.0000,  0.0000,  0.0000)
  55 H      4.251456    3.423995   20.302984    ( 0.0000,  0.0000,  0.0000)
  56 H      0.445691    5.900363   20.803063    ( 0.0000,  0.0000,  0.0000)
  57 H      6.734418    6.639466   20.963116    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803880    8.695221   20.041444    ( 0.0000,  0.0000,  0.0000)
  59 H      4.016137    8.858904   19.045340    ( 0.0000,  0.0000,  0.0000)
  60 H      0.602737    7.820226   20.432693    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974341    8.439996   18.951642    ( 0.0000,  0.0000,  0.0000)
  62 H      4.694325    5.589410   20.443073    ( 0.0000,  0.0000,  0.0000)
  63 H      4.610798    7.187811   20.557411    ( 0.0000,  0.0000,  0.0000)
  64 O      7.472400    2.095490   20.009199    ( 0.0000,  0.0000,  0.0000)
  65 O      3.898262    4.203162   19.760184    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096313    8.671658   19.905260    ( 0.0000,  0.0000,  0.0000)
  67 O      4.903548    2.130215   21.239074    ( 0.0000,  0.0000,  0.0000)
  68 O      0.039496    6.773586   21.068010    ( 0.0000,  0.0000,  0.0000)
  69 O      3.821819    8.713171   20.005433    ( 0.0000,  0.0000,  0.0000)
  70 O      1.111160    4.450422   19.985485    ( 0.0000,  0.0000,  0.0000)
  71 O      5.157272    6.396668   20.831187    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:13:44  -3.77   +inf  -262.877669    4             
iter:   2  22:14:02  -4.14  -2.97  -262.867642    3             
iter:   3  22:14:20  -4.89  -3.07  -262.853398    3             
iter:   4  22:14:38  -4.82  -3.43  -262.850278    3             
iter:   5  22:14:55  -5.31  -3.62  -262.849328    3             
iter:   6  22:15:13  -5.86  -3.72  -262.849030    3             
iter:   7  22:15:31  -5.51  -3.95  -262.849313    3             
iter:   8  22:15:49  -6.51  -4.07  -262.849083    2             
iter:   9  22:16:07  -6.21  -4.14  -262.848904    2             
iter:  10  22:16:24  -6.88  -4.37  -262.848857    2             
iter:  11  22:16:42  -7.34  -4.62  -262.848831    2             
iter:  12  22:17:00  -7.48  -4.63  -262.848841    2             

Converged after 12 iterations.

Dipole moment: (30.040785, 27.143609, -1.099708) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -608.543870
Potential:     +457.432353
External:        +0.000000
XC:            -122.346427
Entropy (-ST):   -0.566207
Local:          +10.892207
--------------------------
Free energy:   -263.131944
Extrapolated:  -262.848841

Fermi level: -3.22915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39394    0.20965
  0   295     -3.37969    0.20460
  0   296     -3.29293    0.16356
  0   297     -3.21083    0.11358

  1   294     -3.51551    0.23650
  1   295     -3.47396    0.23010
  1   296     -3.41554    0.21644
  1   297     -3.28447    0.15872


No gap

Forces in eV/Ang:
  0 Cu    0.00020   -0.00081    0.04812
  1 Cu    0.00290    0.00016    0.04759
  2 Cu    0.00026    0.00066    0.04032
  3 Cu   -0.00117    0.00136    0.04501
  4 Cu    0.00241    0.02042    0.00716
  5 Cu    0.00530   -0.00341   -0.04796
  6 Cu   -0.02369    0.01991   -0.00512
  7 Cu   -0.00026   -0.00140   -0.03735
  8 Cu   -0.00141    0.01013    0.00840
  9 Cu    0.00063   -0.01169   -0.03836
 10 Cu    0.00192    0.01002    0.00846
 11 Cu    0.00279    0.00112   -0.01078
 12 Cu   -0.00039   -0.00321   -0.00552
 13 Cu    0.00557   -0.00209    0.00009
 14 Cu    0.01487   -0.00511   -0.04629
 15 Cu   -0.00022   -0.00908    0.02176
 16 Cu    0.00416    0.00012    0.04626
 17 Cu    0.00203    0.00200    0.03986
 18 Cu   -0.00109    0.00187    0.04522
 19 Cu    0.00164    0.00318    0.04566
 20 Cu   -0.00155   -0.01259   -0.05297
 21 Cu   -0.01909   -0.00872    0.02195
 22 Cu    0.00061    0.00617   -0.02099
 23 Cu    0.01225    0.00237   -0.03304
 24 Cu   -0.00736   -0.00153    0.00618
 25 Cu    0.00231   -0.00072    0.01458
 26 Cu    0.00823   -0.00257    0.00916
 27 Cu   -0.00973   -0.00043    0.01633
 28 Cu    0.00241   -0.01562   -0.00315
 29 Cu    0.01552    0.00005    0.01403
 30 Cu    0.00099    0.00157    0.04379
 31 Cu   -0.00058    0.00393    0.05006
 32 Cu   -0.00085    0.00397   -0.05021
 33 Cu    0.02395    0.01871   -0.00910
 34 Cu   -0.00026   -0.01896    0.00510
 35 Cu    0.00372    0.00263   -0.00928
 36 Cu   -0.01871   -0.00985   -0.01639
 37 Cu   -0.00452   -0.00284   -0.00083
 38 Cu   -0.00211    0.00209    0.04998
 39 Cu   -0.00240    0.00241    0.04785
 40 Cu   -0.00107   -0.00677   -0.04282
 41 Cu    0.00447   -0.03724   -0.00386
 42 Cu    0.01912   -0.00720    0.02532
 43 Cu   -0.00976    0.00129   -0.03581
 44 Cu    0.00035    0.00365   -0.00867
 45 Cu   -0.00267    0.00629   -0.00234
 46 Cu    0.00107    0.01546   -0.01790
 47 Cu    0.00498    0.00523   -0.00518
 48 H     0.04222   -0.07760   -0.00311
 49 H     0.03287   -0.00794    0.05655
 50 H     0.10488   -0.01577   -0.01834
 51 H    -0.23505   -0.00400    0.05689
 52 H    -0.07163   -0.14352    0.00379
 53 H    -0.02054   -0.00722    0.00989
 54 H    -0.02311   -0.08132   -0.02973
 55 H     0.05187   -0.17730    0.12059
 56 H     0.02716   -0.07882   -0.02144
 57 H    -0.00901   -0.00802   -0.00230
 58 H    -0.06905   -0.00461    0.00314
 59 H    -0.02481   -0.02943    0.15506
 60 H     0.01424    0.01823   -0.01605
 61 H     0.00437    0.00470    0.01350
 62 H    -0.02603   -0.03739   -0.02116
 63 H     0.05660   -0.08768    0.03219
 64 O    -0.09338    0.09964   -0.06047
 65 O     0.17030    0.21490   -0.21384
 66 O    -0.01394   -0.03870   -0.02022
 67 O    -0.08516    0.10920    0.06101
 68 O    -0.02941    0.09609    0.02559
 69 O     0.11430    0.02110   -0.17681
 70 O     0.08148    0.17989   -0.03477
 71 O    -0.04381    0.14355   -0.01244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166110    1.479353   14.183985    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456378    3.710284   14.213491    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735760    1.477591   14.189388    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.011012    3.709515   14.219361    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.311879    4.445668   16.290495    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021686    2.212311   16.293397    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.734161    4.442503   16.375076    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449758    2.212138   16.278502    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.731503    5.921487   14.219791    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021837    8.154065   14.188952    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.302898    5.928241   14.193090    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586043    8.159021   14.185361    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.592116    6.676016   16.277225    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.305719    8.906206   16.283863    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021206    6.676545   16.287146    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303045    1.485110   14.189068    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.591357    3.708087   14.193832    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.166807    4.449918   16.284531    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593058    2.220452   16.274369    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.166772    5.931190   14.195896    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450236    8.148337   14.191071    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734945    8.892546   16.268896    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444355    6.669946   16.303003    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.161331    8.895812   16.264955    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289620    1.214652   20.028026    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001169    2.071105   19.141629    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873113    2.057450   21.036322    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926562    4.244267   19.975647    ( 0.0000,  0.0000,  0.0000)
  52 H      0.632845    3.561761   20.082172    ( 0.0000,  0.0000,  0.0000)
  53 H      0.971511    4.676575   19.034919    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520016    1.271251   20.908857    ( 0.0000,  0.0000,  0.0000)
  55 H      4.252802    3.422350   20.305395    ( 0.0000,  0.0000,  0.0000)
  56 H      0.446322    5.899570   20.802880    ( 0.0000,  0.0000,  0.0000)
  57 H      6.734662    6.639285   20.963066    ( 0.0000,  0.0000,  0.0000)
  58 H      2.802850    8.695301   20.042258    ( 0.0000,  0.0000,  0.0000)
  59 H      4.015876    8.859053   19.046574    ( 0.0000,  0.0000,  0.0000)
  60 H      0.602552    7.820097   20.433228    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974202    8.440174   18.952386    ( 0.0000,  0.0000,  0.0000)
  62 H      4.694154    5.589125   20.443023    ( 0.0000,  0.0000,  0.0000)
  63 H      4.611535    7.186263   20.557427    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471955    2.096679   20.008957    ( 0.0000,  0.0000,  0.0000)
  65 O      3.900242    4.204665   19.758345    ( 0.0000,  0.0000,  0.0000)
  66 O      1.095938    8.671314   19.905795    ( 0.0000,  0.0000,  0.0000)
  67 O      4.903033    2.131369   21.239386    ( 0.0000,  0.0000,  0.0000)
  68 O      0.039729    6.774360   21.068456    ( 0.0000,  0.0000,  0.0000)
  69 O      3.822276    8.713422   20.004079    ( 0.0000,  0.0000,  0.0000)
  70 O      1.111905    4.451902   19.986398    ( 0.0000,  0.0000,  0.0000)
  71 O      5.157507    6.397693   20.831453    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:17:31  -4.17   +inf  -262.862309    3             
iter:   2  22:17:49  -4.53  -3.18  -262.857935    3             
iter:   3  22:18:06  -5.33  -3.27  -262.852014    3             
iter:   4  22:18:24  -5.19  -3.69  -262.851303    3             
iter:   5  22:18:42  -5.73  -3.84  -262.850936    3             
iter:   6  22:19:00  -6.17  -3.99  -262.850832    3             
iter:   7  22:19:18  -6.09  -4.22  -262.850791    2             
iter:   8  22:19:35  -6.91  -4.37  -262.850740    2             
iter:   9  22:19:53  -6.73  -4.40  -262.850728    2             
iter:  10  22:20:11  -7.83  -4.61  -262.850733    2             

Converged after 10 iterations.

Dipole moment: (30.013378, 27.028353, -1.097725) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.257365
Potential:     +457.990583
External:        +0.000000
XC:            -122.155092
Entropy (-ST):   -0.566252
Local:          +10.854267
--------------------------
Free energy:   -263.133859
Extrapolated:  -262.850733

Fermi level: -3.22794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39312    0.20978
  0   295     -3.37871    0.20468
  0   296     -3.29166    0.16353
  0   297     -3.21000    0.11382

  1   294     -3.51405    0.23647
  1   295     -3.47294    0.23014
  1   296     -3.41457    0.21651
  1   297     -3.28306    0.15860


No gap

Forces in eV/Ang:
  0 Cu    0.00056   -0.00133    0.04798
  1 Cu    0.00307    0.00016    0.04730
  2 Cu   -0.00013    0.00014    0.04012
  3 Cu   -0.00118    0.00166    0.04448
  4 Cu    0.00495    0.02056    0.00622
  5 Cu    0.00530   -0.00913   -0.04681
  6 Cu   -0.02251    0.02363    0.00178
  7 Cu    0.00105   -0.00230   -0.04162
  8 Cu    0.00471    0.01255    0.01435
  9 Cu    0.00677   -0.02239   -0.01807
 10 Cu   -0.00414    0.01395    0.01419
 11 Cu    0.00729   -0.00618   -0.01787
 12 Cu    0.00433    0.00482   -0.00229
 13 Cu    0.00036    0.00096    0.00012
 14 Cu    0.01737   -0.01127   -0.06608
 15 Cu   -0.00201    0.00211    0.02598
 16 Cu    0.00422    0.00049    0.04592
 17 Cu    0.00210    0.00223    0.03963
 18 Cu   -0.00144    0.00223    0.04415
 19 Cu    0.00154    0.00342    0.04514
 20 Cu   -0.00139   -0.01150   -0.05467
 21 Cu   -0.01842   -0.01100    0.01802
 22 Cu    0.00025    0.00382   -0.02365
 23 Cu    0.01731    0.00364   -0.01235
 24 Cu   -0.00195   -0.00786    0.00706
 25 Cu    0.00235    0.01106    0.02090
 26 Cu    0.00308   -0.01096    0.01048
 27 Cu   -0.00695   -0.00446    0.01959
 28 Cu    0.00430   -0.03556   -0.00860
 29 Cu    0.01389   -0.00297    0.01197
 30 Cu    0.00104    0.00098    0.04289
 31 Cu   -0.00074    0.00385    0.04991
 32 Cu   -0.00207    0.00353   -0.05491
 33 Cu    0.02016    0.01894   -0.01051
 34 Cu   -0.00096   -0.01345    0.00529
 35 Cu   -0.00683   -0.00711   -0.02091
 36 Cu   -0.02670   -0.02011   -0.03529
 37 Cu    0.00291    0.00147   -0.00057
 38 Cu   -0.00181    0.00243    0.04926
 39 Cu   -0.00237    0.00221    0.04788
 40 Cu    0.00003   -0.00452   -0.04245
 41 Cu    0.00313   -0.03381   -0.00443
 42 Cu    0.01866   -0.00620    0.01653
 43 Cu   -0.01519    0.00913   -0.02223
 44 Cu    0.00029    0.01490   -0.01842
 45 Cu   -0.01158    0.00594   -0.00604
 46 Cu    0.00286    0.02757   -0.03831
 47 Cu    0.01264    0.00543   -0.00421
 48 H     0.01379   -0.02306    0.00174
 49 H     0.00802   -0.00288    0.01530
 50 H     0.03509   -0.00268   -0.00483
 51 H    -0.05719   -0.00683    0.01534
 52 H    -0.02280   -0.05436   -0.00192
 53 H    -0.01657   -0.00110   -0.00615
 54 H    -0.00835   -0.02979   -0.01243
 55 H     0.01253   -0.07118    0.04576
 56 H     0.00474   -0.02442   -0.00452
 57 H    -0.00679   -0.00452    0.00012
 58 H    -0.01502   -0.00065   -0.00229
 59 H    -0.00624   -0.00970    0.04607
 60 H     0.00808    0.00965   -0.00921
 61 H     0.00207    0.00099    0.00077
 62 H    -0.00410   -0.00788   -0.00204
 63 H     0.01347   -0.01812    0.01197
 64 O    -0.02708    0.03263   -0.01209
 65 O     0.01669    0.08631   -0.07565
 66 O    -0.00394   -0.00772   -0.00837
 67 O    -0.03141    0.04228    0.01602
 68 O    -0.00979    0.02807    0.00445
 69 O     0.03217    0.00615   -0.04101
 70 O     0.03099    0.06252   -0.00569
 71 O    -0.01735    0.03000   -0.00598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168206    1.482099   14.189059    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458901    3.704173   14.214828    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733736    1.480862   14.194514    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.016027    3.706063   14.212093    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313989    4.447900   16.292171    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021552    2.213128   16.294165    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737241    4.439192   16.350279    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448865    2.218490   16.288600    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735615    5.922182   14.222554    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022282    8.151410   14.190586    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303528    5.932924   14.199288    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585867    8.155368   14.188041    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595011    6.671608   16.285566    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307194    8.893716   16.280601    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021127    6.673066   16.292968    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302783    1.482784   14.191592    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.585673    3.703912   14.184511    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.160314    4.443575   16.268028    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.594486    2.221816   16.275003    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.163243    5.934053   14.195646    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450442    8.156107   14.182426    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.730660    8.894467   16.268570    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445207    6.676653   16.287248    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.165901    8.897491   16.265241    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289896    1.215197   20.028847    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001185    2.070825   19.141847    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873306    2.059107   21.036947    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926540    4.243954   19.974197    ( 0.0000,  0.0000,  0.0000)
  52 H      0.634307    3.560069   20.079564    ( 0.0000,  0.0000,  0.0000)
  53 H      0.965626    4.677522   19.032589    ( 0.0000,  0.0000,  0.0000)
  54 H      4.519957    1.270410   20.907562    ( 0.0000,  0.0000,  0.0000)
  55 H      4.249674    3.420882   20.302260    ( 0.0000,  0.0000,  0.0000)
  56 H      0.445007    5.899262   20.802909    ( 0.0000,  0.0000,  0.0000)
  57 H      6.733402    6.639347   20.963244    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803994    8.694985   20.039653    ( 0.0000,  0.0000,  0.0000)
  59 H      4.015882    8.857510   19.048327    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603931    7.821449   20.430704    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974828    8.439757   18.950307    ( 0.0000,  0.0000,  0.0000)
  62 H      4.693956    5.588711   20.442730    ( 0.0000,  0.0000,  0.0000)
  63 H      4.611003    7.188551   20.558752    ( 0.0000,  0.0000,  0.0000)
  64 O      7.470232    2.096618   20.008079    ( 0.0000,  0.0000,  0.0000)
  65 O      3.897702    4.207798   19.756528    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096615    8.671591   19.903285    ( 0.0000,  0.0000,  0.0000)
  67 O      4.901310    2.132173   21.239891    ( 0.0000,  0.0000,  0.0000)
  68 O      0.037751    6.775107   21.067616    ( 0.0000,  0.0000,  0.0000)
  69 O      3.824798    8.713447   20.003160    ( 0.0000,  0.0000,  0.0000)
  70 O      1.112435    4.453584   19.982477    ( 0.0000,  0.0000,  0.0000)
  71 O      5.155097    6.398716   20.830177    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:20:42  -3.28   +inf  -262.872103    3             
iter:   2  22:21:00  -4.37  -3.05  -262.861695    3             
iter:   3  22:21:17  -5.09  -3.16  -262.855478    3             
iter:   4  22:21:35  -4.70  -3.32  -262.852992    3             
iter:   5  22:21:53  -5.08  -3.53  -262.852545    3             
iter:   6  22:22:11  -5.58  -3.74  -262.852321    3             
iter:   7  22:22:29  -5.40  -3.86  -262.852474    2             
iter:   8  22:22:47  -6.98  -4.02  -262.852294    2             
iter:   9  22:23:04  -6.15  -4.13  -262.852062    2             
iter:  10  22:23:22  -6.02  -4.18  -262.852037    2             
iter:  11  22:23:40  -7.12  -4.41  -262.852041    2             
iter:  12  22:23:58  -7.72  -4.64  -262.852048    2             

Converged after 12 iterations.

Dipole moment: (30.171612, 27.462955, -1.099160) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.156476
Potential:     +457.938191
External:        +0.000000
XC:            -122.226314
Entropy (-ST):   -0.565881
Local:          +10.875492
--------------------------
Free energy:   -263.134988
Extrapolated:  -262.852048

Fermi level: -3.22879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39308    0.20948
  0   295     -3.37803    0.20411
  0   296     -3.29259    0.16358
  0   297     -3.20913    0.11276

  1   294     -3.51621    0.23664
  1   295     -3.47308    0.23001
  1   296     -3.41459    0.21627
  1   297     -3.28498    0.15922


No gap

Forces in eV/Ang:
  0 Cu    0.00002   -0.00048    0.04760
  1 Cu    0.00328    0.00069    0.04693
  2 Cu    0.00030    0.00093    0.03990
  3 Cu   -0.00132    0.00143    0.04428
  4 Cu    0.00048    0.01688    0.00128
  5 Cu    0.00536    0.00959   -0.05077
  6 Cu   -0.02644    0.00936   -0.02409
  7 Cu   -0.00304   -0.00034   -0.02611
  8 Cu   -0.01788   -0.00326   -0.00644
  9 Cu   -0.01581    0.02513   -0.06350
 10 Cu    0.01915   -0.00733   -0.00447
 11 Cu   -0.00015    0.01418    0.00418
 12 Cu   -0.01122   -0.02151   -0.01594
 13 Cu    0.02052   -0.01791    0.00028
 14 Cu   -0.00214    0.01419    0.00804
 15 Cu    0.00440   -0.03073    0.01122
 16 Cu    0.00417   -0.00024    0.04557
 17 Cu    0.00171    0.00141    0.03879
 18 Cu   -0.00037    0.00172    0.04451
 19 Cu    0.00210    0.00239    0.04496
 20 Cu   -0.00160   -0.01403   -0.04788
 21 Cu   -0.01553   -0.00283    0.02490
 22 Cu   -0.00393    0.01201   -0.02155
 23 Cu   -0.00970   -0.00100   -0.06282
 24 Cu   -0.01893    0.01697    0.00327
 25 Cu    0.00176   -0.02868   -0.00499
 26 Cu    0.01905    0.02132    0.00239
 27 Cu   -0.00185    0.01115    0.00640
 28 Cu   -0.00179    0.03226    0.01251
 29 Cu    0.00642    0.01101    0.01193
 30 Cu    0.00113    0.00194    0.04422
 31 Cu   -0.00082    0.00444    0.04910
 32 Cu    0.00167    0.00374   -0.03682
 33 Cu    0.02924    0.01501   -0.01333
 34 Cu    0.00133   -0.02860    0.00617
 35 Cu    0.02069    0.02040    0.01742
 36 Cu    0.01319    0.02315    0.01926
 37 Cu   -0.02528   -0.02422   -0.00284
 38 Cu   -0.00282    0.00198    0.04893
 39 Cu   -0.00255    0.00217    0.04574
 40 Cu   -0.00527   -0.00747   -0.04950
 41 Cu    0.00904   -0.04138   -0.00732
 42 Cu    0.02062   -0.00813    0.03524
 43 Cu    0.01415   -0.02000   -0.04180
 44 Cu    0.00121   -0.01877    0.01234
 45 Cu    0.02265    0.00385   -0.00276
 46 Cu   -0.00351   -0.01815    0.01606
 47 Cu   -0.01703    0.00262   -0.00385
 48 H    -0.00334   -0.00644   -0.00870
 49 H    -0.02876   -0.00880   -0.05465
 50 H    -0.03668    0.00536    0.00820
 51 H    -0.15856    0.01830    0.02097
 52 H     0.01550    0.03004   -0.00803
 53 H    -0.02039    0.01277   -0.04039
 54 H     0.01093    0.01529    0.00502
 55 H    -0.00028    0.00723   -0.00495
 56 H    -0.01135    0.00981    0.00332
 57 H    -0.02922   -0.00181   -0.00485
 58 H     0.03025   -0.00208    0.01268
 59 H     0.03955    0.01051   -0.09969
 60 H    -0.00191    0.00555   -0.00507
 61 H     0.00019    0.00008   -0.01325
 62 H    -0.02738    0.00283   -0.01304
 63 H    -0.01191   -0.01330   -0.00610
 64 O     0.03656    0.02347    0.06981
 65 O     0.16391   -0.02960   -0.02644
 66 O     0.00535   -0.00143   -0.00750
 67 O     0.02143   -0.01630   -0.02989
 68 O     0.03848   -0.00563   -0.00555
 69 O    -0.07899   -0.00639    0.09739
 70 O    -0.02897   -0.04503    0.04074
 71 O     0.03804    0.00897    0.02345

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167349    1.480976   14.186985    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457869    3.706671   14.214281    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734564    1.479525   14.192418    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.013977    3.707474   14.215064    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313126    4.446988   16.291486    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021607    2.212794   16.293851    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.735982    4.440546   16.360416    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449230    2.215893   16.284472    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.733934    5.921898   14.221424    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.022100    8.152495   14.189918    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303271    5.931010   14.196754    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.585939    8.156861   14.186945    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593828    6.673410   16.282156    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306591    8.898822   16.281934    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021159    6.674488   16.290588    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302890    1.483735   14.190560    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587996    3.705619   14.188322    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162968    4.446168   16.274775    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593902    2.221259   16.274744    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164686    5.932883   14.195748    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450358    8.152930   14.185960    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732412    8.893681   16.268703    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444859    6.673911   16.293688    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164033    8.896805   16.265124    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289783    1.214974   20.028511    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001178    2.070939   19.141758    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873227    2.058429   21.036691    ( 0.0000,  0.0000,  0.0000)
  51 H      2.926549    4.244082   19.974790    ( 0.0000,  0.0000,  0.0000)
  52 H      0.633710    3.560761   20.080630    ( 0.0000,  0.0000,  0.0000)
  53 H      0.968032    4.677135   19.033542    ( 0.0000,  0.0000,  0.0000)
  54 H      4.519981    1.270754   20.908091    ( 0.0000,  0.0000,  0.0000)
  55 H      4.250953    3.421482   20.303542    ( 0.0000,  0.0000,  0.0000)
  56 H      0.445545    5.899388   20.802897    ( 0.0000,  0.0000,  0.0000)
  57 H      6.733917    6.639322   20.963171    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803526    8.695114   20.040718    ( 0.0000,  0.0000,  0.0000)
  59 H      4.015879    8.858141   19.047610    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603367    7.820896   20.431736    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974572    8.439928   18.951156    ( 0.0000,  0.0000,  0.0000)
  62 H      4.694037    5.588880   20.442850    ( 0.0000,  0.0000,  0.0000)
  63 H      4.611221    7.187616   20.558210    ( 0.0000,  0.0000,  0.0000)
  64 O      7.470937    2.096643   20.008438    ( 0.0000,  0.0000,  0.0000)
  65 O      3.898741    4.206517   19.757271    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096338    8.671477   19.904311    ( 0.0000,  0.0000,  0.0000)
  67 O      4.902015    2.131844   21.239685    ( 0.0000,  0.0000,  0.0000)
  68 O      0.038559    6.774802   21.067959    ( 0.0000,  0.0000,  0.0000)
  69 O      3.823767    8.713436   20.003536    ( 0.0000,  0.0000,  0.0000)
  70 O      1.112218    4.452897   19.984080    ( 0.0000,  0.0000,  0.0000)
  71 O      5.156082    6.398298   20.830699    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:24:29  -4.08   +inf  -262.855636    3             
iter:   2  22:24:46  -5.24  -3.46  -262.854244    3             
iter:   3  22:25:04  -5.90  -3.57  -262.853531    3             
iter:   4  22:25:22  -5.56  -3.69  -262.853100    3             
iter:   5  22:25:40  -5.93  -3.92  -262.852884    2             
iter:   6  22:25:58  -6.42  -4.14  -262.852869    3             
iter:   7  22:26:15  -6.31  -4.23  -262.852967    2             
iter:   8  22:26:33  -7.79  -4.40  -262.852942    2             

Converged after 8 iterations.

Dipole moment: (30.107176, 27.284638, -1.099116) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.270914
Potential:     +458.008209
External:        +0.000000
XC:            -122.186422
Entropy (-ST):   -0.565969
Local:          +10.879170
--------------------------
Free energy:   -263.135926
Extrapolated:  -262.852942

Fermi level: -3.22813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39252    0.20952
  0   295     -3.37813    0.20440
  0   296     -3.29189    0.16355
  0   297     -3.20917    0.11319

  1   294     -3.51504    0.23657
  1   295     -3.47265    0.23005
  1   296     -3.41425    0.21636
  1   297     -3.28394    0.15900


No gap

Forces in eV/Ang:
  0 Cu    0.00065   -0.00204    0.05152
  1 Cu    0.00345    0.00094    0.05031
  2 Cu   -0.00022   -0.00046    0.04378
  3 Cu   -0.00147    0.00257    0.04697
  4 Cu    0.00369    0.01775    0.00368
  5 Cu    0.00509   -0.00111   -0.04842
  6 Cu   -0.02405    0.01518   -0.01163
  7 Cu   -0.00022   -0.00240   -0.03211
  8 Cu   -0.00731    0.00438    0.00492
  9 Cu   -0.00362    0.00001   -0.03983
 10 Cu    0.00817    0.00343    0.00605
 11 Cu    0.00448    0.00258   -0.00812
 12 Cu   -0.00180   -0.00761   -0.00702
 13 Cu    0.01108   -0.01083    0.00332
 14 Cu    0.01004   -0.00098   -0.03517
 15 Cu    0.00041   -0.01783    0.02113
 16 Cu    0.00449    0.00070    0.04851
 17 Cu    0.00234    0.00166    0.04292
 18 Cu   -0.00181    0.00273    0.04596
 19 Cu    0.00141    0.00298    0.04806
 20 Cu   -0.00071   -0.01175   -0.05019
 21 Cu   -0.01599   -0.00607    0.02067
 22 Cu   -0.00223    0.00913   -0.02425
 23 Cu    0.00432    0.00335   -0.03816
 24 Cu   -0.01080    0.00402    0.00529
 25 Cu    0.00231   -0.00650    0.01001
 26 Cu    0.01169    0.00438    0.00632
 27 Cu   -0.00791    0.00449    0.01870
 28 Cu    0.00170   -0.00677    0.01115
 29 Cu    0.01534    0.00634    0.01596
 30 Cu    0.00103    0.00051    0.04691
 31 Cu   -0.00084    0.00487    0.05316
 32 Cu   -0.00078    0.00260   -0.04403
 33 Cu    0.02341    0.01614   -0.01259
 34 Cu    0.00049   -0.02342    0.00368
 35 Cu    0.00576    0.00435   -0.00436
 36 Cu   -0.01021   -0.00164   -0.00930
 37 Cu   -0.01093   -0.01254    0.00504
 38 Cu   -0.00173    0.00285    0.05142
 39 Cu   -0.00249    0.00136    0.05057
 40 Cu   -0.00315   -0.00504   -0.04605
 41 Cu    0.00594   -0.03648   -0.00584
 42 Cu    0.01916   -0.00579    0.02483
 43 Cu   -0.00044   -0.00259   -0.03385
 44 Cu    0.00085   -0.00130   -0.00593
 45 Cu    0.00584    0.00725    0.00367
 46 Cu   -0.00081    0.00923   -0.01282
 47 Cu   -0.00200    0.00621    0.00315
 48 H     0.00266   -0.01297   -0.00747
 49 H    -0.01240   -0.00749   -0.02736
 50 H    -0.00725    0.00047    0.00200
 51 H    -0.11484    0.01010    0.01687
 52 H    -0.00226   -0.00217   -0.00335
 53 H    -0.01177    0.00680   -0.02656
 54 H     0.00336   -0.00266   -0.00113
 55 H     0.00979   -0.02300    0.01646
 56 H    -0.00322   -0.00335   -0.00114
 57 H    -0.01886   -0.00143   -0.00417
 58 H     0.01141   -0.00207    0.00698
 59 H     0.02076    0.00287   -0.04175
 60 H     0.00016    0.00540   -0.00596
 61 H     0.00014    0.00103   -0.00630
 62 H    -0.01887    0.00075   -0.00987
 63 H    -0.00125   -0.01793   -0.00240
 64 O     0.01090    0.02493    0.03135
 65 O     0.10444    0.01979   -0.04524
 66 O    -0.00023   -0.00604   -0.01177
 67 O     0.00085    0.00436   -0.00626
 68 O     0.01905    0.00802   -0.00070
 69 O    -0.03160   -0.00476    0.03536
 70 O    -0.00713   -0.00116    0.02042
 71 O     0.01640    0.01897    0.01023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.168397    1.483918   14.192216    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.459739    3.701142   14.211061    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.733676    1.482830   14.197840    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.019220    3.704544   14.207408    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.314864    4.448112   16.292310    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.022817    2.212264   16.295000    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.739878    4.437420   16.333558    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.448454    2.219792   16.296291    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.738132    5.922938   14.219662    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021276    8.150574   14.192003    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304121    5.934578   14.203546    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587110    8.154072   14.190100    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.595764    6.669797   16.292118    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.308137    8.886641   16.280310    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022704    6.671955   16.297977    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302713    1.478884   14.193357    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.583345    3.702233   14.179215    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.155929    4.440187   16.258407    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593898    2.221044   16.275975    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.161472    5.935199   14.191780    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450651    8.160003   14.177253    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.729199    8.896313   16.268983    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445532    6.681032   16.277768    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.167964    8.899085   16.265897    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289805    1.214889   20.028347    ( 0.0000,  0.0000,  0.0000)
  49 H      6.999142    2.069818   19.137642    ( 0.0000,  0.0000,  0.0000)
  50 H      5.871328    2.060222   21.037746    ( 0.0000,  0.0000,  0.0000)
  51 H      2.915954    4.245154   19.974509    ( 0.0000,  0.0000,  0.0000)
  52 H      0.635513    3.560344   20.077658    ( 0.0000,  0.0000,  0.0000)
  53 H      0.961133    4.679095   19.027462    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520578    1.270466   20.907040    ( 0.0000,  0.0000,  0.0000)
  55 H      4.249003    3.418689   20.301508    ( 0.0000,  0.0000,  0.0000)
  56 H      0.443559    5.899762   20.803017    ( 0.0000,  0.0000,  0.0000)
  57 H      6.730395    6.639393   20.962811    ( 0.0000,  0.0000,  0.0000)
  58 H      2.807111    8.694587   20.038942    ( 0.0000,  0.0000,  0.0000)
  59 H      4.018803    8.857418   19.041724    ( 0.0000,  0.0000,  0.0000)
  60 H      0.604482    7.822581   20.428783    ( 0.0000,  0.0000,  0.0000)
  61 H      0.975148    8.439581   18.948193    ( 0.0000,  0.0000,  0.0000)
  62 H      4.692020    5.589368   20.441695    ( 0.0000,  0.0000,  0.0000)
  63 H      4.609700    7.188969   20.558639    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471866    2.098273   20.012268    ( 0.0000,  0.0000,  0.0000)
  65 O      3.906434    4.210426   19.752147    ( 0.0000,  0.0000,  0.0000)
  66 O      1.097158    8.671264   19.900713    ( 0.0000,  0.0000,  0.0000)
  67 O      4.901579    2.131755   21.239051    ( 0.0000,  0.0000,  0.0000)
  68 O      0.039605    6.775295   21.066821    ( 0.0000,  0.0000,  0.0000)
  69 O      3.820560    8.712457   20.009364    ( 0.0000,  0.0000,  0.0000)
  70 O      1.111210    4.452547   19.983596    ( 0.0000,  0.0000,  0.0000)
  71 O      5.156196    6.399355   20.830733    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:27:04  -3.02   +inf  -263.004749    4             
iter:   2  22:27:22  -3.38  -2.61  -262.932709    3             
iter:   3  22:27:40  -4.07  -2.75  -262.859335    3             
iter:   4  22:27:57  -4.21  -3.06  -262.844886    3             
iter:   5  22:28:15  -4.52  -3.34  -262.842715    3             
iter:   6  22:28:33  -5.16  -3.37  -262.840806    3             
iter:   7  22:28:51  -4.72  -3.58  -262.841120    3             
iter:   8  22:29:09  -5.71  -3.69  -262.840011    3             
iter:   9  22:29:26  -5.13  -3.75  -262.839638    3             
iter:  10  22:29:44  -6.02  -4.07  -262.839466    2             
iter:  11  22:30:02  -6.23  -4.09  -262.839604    3             
iter:  12  22:30:20  -6.76  -4.23  -262.839549    2             
iter:  13  22:30:38  -7.25  -4.44  -262.839530    2             
iter:  14  22:30:55  -7.50  -4.55  -262.839502    2             

Converged after 14 iterations.

Dipole moment: (30.065484, 27.653372, -1.106536) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -610.398496
Potential:     +458.772007
External:        +0.000000
XC:            -121.796912
Entropy (-ST):   -0.565825
Local:          +10.866811
--------------------------
Free energy:   -263.122414
Extrapolated:  -262.839502

Fermi level: -3.23469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39986    0.20978
  0   295     -3.38270    0.20365
  0   296     -3.29853    0.16360
  0   297     -3.21443    0.11238

  1   294     -3.52286    0.23673
  1   295     -3.47898    0.23001
  1   296     -3.42032    0.21622
  1   297     -3.29116    0.15938


No gap

Forces in eV/Ang:
  0 Cu    0.00019   -0.00111    0.04868
  1 Cu    0.00355   -0.00050    0.04678
  2 Cu    0.00002    0.00028    0.04103
  3 Cu   -0.00148    0.00079    0.04445
  4 Cu    0.00211    0.01090   -0.00903
  5 Cu    0.00533    0.01725   -0.05202
  6 Cu   -0.02708   -0.00173   -0.03657
  7 Cu   -0.00475   -0.00208   -0.01895
  8 Cu   -0.01965   -0.01161   -0.01836
  9 Cu   -0.02245    0.04117   -0.05323
 10 Cu    0.02120   -0.01621   -0.01628
 11 Cu   -0.00512    0.01368    0.01592
 12 Cu   -0.01653   -0.03144   -0.01822
 13 Cu    0.02240   -0.01986   -0.00233
 14 Cu   -0.01908    0.02470    0.04364
 15 Cu    0.00754   -0.03102   -0.01248
 16 Cu    0.00429    0.00002    0.04535
 17 Cu    0.00185    0.00263    0.03956
 18 Cu   -0.00065    0.00237    0.04403
 19 Cu    0.00207    0.00356    0.04574
 20 Cu   -0.00088   -0.01272   -0.03908
 21 Cu   -0.00921    0.00190    0.01932
 22 Cu   -0.01006    0.01697   -0.02897
 23 Cu   -0.02222    0.00174   -0.05992
 24 Cu   -0.01674    0.02051   -0.00210
 25 Cu    0.00127   -0.03263   -0.02061
 26 Cu    0.01753    0.02663   -0.00563
 27 Cu    0.00807    0.01486   -0.01326
 28 Cu   -0.00436    0.06039    0.01968
 29 Cu   -0.00758    0.01340   -0.00326
 30 Cu    0.00122    0.00131    0.04575
 31 Cu   -0.00095    0.00321    0.04918
 32 Cu    0.00331    0.00136   -0.02845
 33 Cu    0.02931    0.00898   -0.02369
 34 Cu    0.00308   -0.02157   -0.00131
 35 Cu    0.02770    0.02073    0.03623
 36 Cu    0.04108    0.04263    0.03870
 37 Cu   -0.03101   -0.02893   -0.00373
 38 Cu   -0.00269    0.00254    0.04881
 39 Cu   -0.00268    0.00298    0.04599
 40 Cu   -0.00904   -0.00351   -0.05947
 41 Cu    0.01252   -0.03899   -0.01633
 42 Cu    0.02126   -0.00630    0.02461
 43 Cu    0.02765   -0.02485   -0.02519
 44 Cu    0.00121   -0.03073    0.03073
 45 Cu    0.03486   -0.00480   -0.00016
 46 Cu   -0.00432   -0.04423    0.02785
 47 Cu   -0.02760   -0.00526   -0.00728
 48 H    -0.00079    0.00833    0.00633
 49 H     0.15284    0.01513    0.29375
 50 H     0.06958   -0.00165   -0.01488
 51 H     0.54449    0.01155   -0.15769
 52 H    -0.03179   -0.06396    0.01125
 53 H     0.03272   -0.05411    0.25304
 54 H    -0.00005   -0.00509    0.00225
 55 H     0.00841    0.07377   -0.04664
 56 H     0.02013   -0.03815   -0.00977
 57 H     0.09869    0.01664    0.00806
 58 H    -0.22424   -0.00590    0.02500
 59 H    -0.08313   -0.07752    0.48051
 60 H     0.00013   -0.00387   -0.00709
 61 H    -0.00458   -0.00588   -0.02735
 62 H     0.01459    0.02237    0.01020
 63 H     0.02473   -0.04086    0.01792
 64 O    -0.16135   -0.03283   -0.33599
 65 O    -0.62795   -0.09202    0.21347
 66 O    -0.01551    0.01508   -0.00660
 67 O    -0.09177    0.01756    0.01171
 68 O    -0.15052    0.03395    0.00345
 69 O     0.35640    0.09264   -0.56161
 70 O     0.01340    0.12557   -0.29725
 71 O    -0.03235    0.01514   -0.02142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.167516    1.481444   14.187817    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.458167    3.705791   14.213769    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.734422    1.480050   14.193281    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.014811    3.707008   14.213846    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313403    4.447167   16.291617    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.021799    2.212710   16.294034    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.736602    4.440049   16.356144    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449107    2.216513   16.286352    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.734602    5.922063   14.221144    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.021969    8.152190   14.190250    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303406    5.931577   14.197835    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.586125    8.156418   14.187447    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.594136    6.672835   16.283741    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306837    8.896884   16.281676    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.021405    6.674085   16.291764    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302862    1.482963   14.191005    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587257    3.705080   14.186873    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161848    4.445216   16.272171    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.593901    2.221224   16.274940    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164175    5.933251   14.195117    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450404    8.154056   14.184575    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.731901    8.894100   16.268748    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444966    6.675044   16.291156    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164658    8.897167   16.265247    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289787    1.214961   20.028485    ( 0.0000,  0.0000,  0.0000)
  49 H      7.000854    2.070761   19.141103    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872925    2.058715   21.036859    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924864    4.244252   19.974745    ( 0.0000,  0.0000,  0.0000)
  52 H      0.633997    3.560695   20.080157    ( 0.0000,  0.0000,  0.0000)
  53 H      0.966934    4.677447   19.032575    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520076    1.270708   20.907924    ( 0.0000,  0.0000,  0.0000)
  55 H      4.250643    3.421038   20.303218    ( 0.0000,  0.0000,  0.0000)
  56 H      0.445229    5.899447   20.802916    ( 0.0000,  0.0000,  0.0000)
  57 H      6.733357    6.639333   20.963114    ( 0.0000,  0.0000,  0.0000)
  58 H      2.804097    8.695030   20.040436    ( 0.0000,  0.0000,  0.0000)
  59 H      4.016344    8.858026   19.046674    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603545    7.821164   20.431266    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974664    8.439872   18.950685    ( 0.0000,  0.0000,  0.0000)
  62 H      4.693716    5.588958   20.442666    ( 0.0000,  0.0000,  0.0000)
  63 H      4.610979    7.187831   20.558278    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471084    2.096902   20.009047    ( 0.0000,  0.0000,  0.0000)
  65 O      3.899964    4.207139   19.756455    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096469    8.671443   19.903739    ( 0.0000,  0.0000,  0.0000)
  67 O      4.901945    2.131830   21.239584    ( 0.0000,  0.0000,  0.0000)
  68 O      0.038726    6.774880   21.067778    ( 0.0000,  0.0000,  0.0000)
  69 O      3.823257    8.713281   20.004463    ( 0.0000,  0.0000,  0.0000)
  70 O      1.112058    4.452841   19.984003    ( 0.0000,  0.0000,  0.0000)
  71 O      5.156100    6.398466   20.830704    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:31:26  -3.21   +inf  -262.977739    4             
iter:   2  22:31:44  -3.47  -2.66  -262.929224    3             
iter:   3  22:32:02  -4.16  -2.78  -262.866833    3             
iter:   4  22:32:20  -4.56  -3.16  -262.857452    3             
iter:   5  22:32:37  -4.72  -3.42  -262.855234    3             
iter:   6  22:32:55  -5.34  -3.42  -262.854060    2             
iter:   7  22:33:13  -4.79  -3.58  -262.854783    2             
iter:   8  22:33:31  -5.97  -3.80  -262.853932    3             
iter:   9  22:33:49  -5.75  -3.84  -262.853371    3             
iter:  10  22:34:06  -6.92  -4.15  -262.853392    2             
iter:  11  22:34:24  -6.13  -4.13  -262.853242    2             
iter:  12  22:34:42  -6.66  -4.34  -262.853188    2             
iter:  13  22:35:00  -6.74  -4.34  -262.853215    2             
iter:  14  22:35:18  -7.03  -4.56  -262.853258    2             
iter:  15  22:35:36  -6.82  -4.70  -262.853232    2             
iter:  16  22:35:53  -7.95  -4.80  -262.853248    2             

Converged after 16 iterations.

Dipole moment: (30.101011, 27.343162, -1.098869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.357041
Potential:     +458.044562
External:        +0.000000
XC:            -122.138415
Entropy (-ST):   -0.566000
Local:          +10.880645
--------------------------
Free energy:   -263.136248
Extrapolated:  -262.853248

Fermi level: -3.22858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39302    0.20953
  0   295     -3.37842    0.20434
  0   296     -3.29235    0.16356
  0   297     -3.20944    0.11308

  1   294     -3.51562    0.23659
  1   295     -3.47309    0.23005
  1   296     -3.41463    0.21634
  1   297     -3.28442    0.15902


No gap

Forces in eV/Ang:
  0 Cu    0.00003   -0.00086    0.04717
  1 Cu    0.00303    0.00060    0.04651
  2 Cu    0.00028    0.00055    0.03952
  3 Cu   -0.00123    0.00168    0.04427
  4 Cu    0.00205    0.01782    0.00164
  5 Cu    0.00539    0.00415   -0.04799
  6 Cu   -0.02502    0.01328   -0.01482
  7 Cu   -0.00214   -0.00150   -0.02929
  8 Cu   -0.01100    0.00010   -0.00267
  9 Cu   -0.00878    0.01182   -0.04602
 10 Cu    0.01175   -0.00202   -0.00175
 11 Cu    0.00112    0.00668   -0.00135
 12 Cu   -0.00585   -0.01562   -0.00993
 13 Cu    0.01503   -0.01296    0.00177
 14 Cu    0.00092    0.00783   -0.01407
 15 Cu    0.00265   -0.02058    0.01446
 16 Cu    0.00410    0.00035    0.04492
 17 Cu    0.00213    0.00145    0.03891
 18 Cu   -0.00104    0.00229    0.04414
 19 Cu    0.00160    0.00239    0.04506
 20 Cu   -0.00145   -0.01326   -0.04732
 21 Cu   -0.01558   -0.00511    0.02199
 22 Cu   -0.00339    0.00982   -0.02260
 23 Cu   -0.00255    0.00123   -0.04460
 24 Cu   -0.01172    0.00984    0.00311
 25 Cu    0.00216   -0.01500   -0.00029
 26 Cu    0.01248    0.01160    0.00386
 27 Cu   -0.00288    0.00695    0.00831
 28 Cu   -0.00071    0.01637    0.00819
 29 Cu    0.00712    0.00783    0.01106
 30 Cu    0.00115    0.00149    0.04358
 31 Cu   -0.00066    0.00419    0.04877
 32 Cu    0.00082    0.00338   -0.04062
 33 Cu    0.02627    0.01603   -0.01338
 34 Cu    0.00116   -0.02262    0.00374
 35 Cu    0.01238    0.01020    0.00669
 36 Cu    0.00413    0.01187    0.00645
 37 Cu   -0.01760   -0.01579    0.00026
 38 Cu   -0.00210    0.00252    0.04860
 39 Cu   -0.00248    0.00176    0.04613
 40 Cu   -0.00394   -0.00626   -0.04763
 41 Cu    0.00751   -0.03871   -0.00702
 42 Cu    0.02004   -0.00738    0.02591
 43 Cu    0.00594   -0.01000   -0.03287
 44 Cu    0.00064   -0.00966    0.00525
 45 Cu    0.01367    0.00293   -0.00019
 46 Cu   -0.00146   -0.00764   -0.00016
 47 Cu   -0.00882    0.00211   -0.00410
 48 H     0.00280   -0.00935   -0.00318
 49 H     0.01358   -0.00327    0.02437
 50 H     0.00443    0.00140    0.00036
 51 H    -0.00577    0.00929   -0.01147
 52 H    -0.00497   -0.01270   -0.00230
 53 H    -0.01022   -0.00230    0.01775
 54 H     0.00231   -0.00331   -0.00099
 55 H     0.00745   -0.00883    0.00488
 56 H    -0.00032   -0.00862   -0.00177
 57 H    -0.00040    0.00102   -0.00139
 58 H    -0.02480   -0.00269    0.00947
 59 H     0.00351   -0.01119    0.04379
 60 H     0.00137    0.00488   -0.00668
 61 H    -0.00013   -0.00084   -0.01142
 62 H    -0.01270    0.00298   -0.00613
 63 H     0.00261   -0.01932    0.00329
 64 O    -0.01526    0.01771   -0.01781
 65 O    -0.01245    0.00419   -0.00609
 66 O    -0.00375   -0.00497   -0.00123
 67 O    -0.01410    0.01543   -0.00608
 68 O    -0.00653    0.00946    0.00307
 69 O     0.02596    0.00991   -0.05339
 70 O     0.00127    0.01732   -0.01967
 71 O     0.00736    0.01635    0.01008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166594    1.481947   14.188356    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457589    3.705954   14.208568    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735442    1.480399   14.193931    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015537    3.707245   14.212719    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.313069    4.445810   16.290749    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023400    2.211407   16.294380    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737449    4.440265   16.351305    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449247    2.214799   16.289375    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735089    5.922419   14.216269    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020699    8.152848   14.190902    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303751    5.930687   14.198859    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587525    8.157109   14.188326    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593835    6.673132   16.285969    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.306992    8.896707   16.282351    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022581    6.674579   16.293949    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302942    1.479975   14.191757    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.587945    3.705618   14.186368    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161041    4.445381   16.270742    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.592228    2.219687   16.275166    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164143    5.932717   14.191015    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450497    8.154036   14.183960    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.732737    8.894788   16.268848    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444930    6.675568   16.289259    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164382    8.897728   16.265047    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289677    1.214659   20.028081    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001200    2.070259   19.141591    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872149    2.059218   21.037231    ( 0.0000,  0.0000,  0.0000)
  51 H      2.924092    4.245402   19.973155    ( 0.0000,  0.0000,  0.0000)
  52 H      0.634248    3.560411   20.079411    ( 0.0000,  0.0000,  0.0000)
  53 H      0.964937    4.677788   19.032401    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520556    1.270881   20.907880    ( 0.0000,  0.0000,  0.0000)
  55 H      4.251044    3.420380   20.302944    ( 0.0000,  0.0000,  0.0000)
  56 H      0.444625    5.899469   20.802934    ( 0.0000,  0.0000,  0.0000)
  57 H      6.732546    6.639552   20.962871    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803426    8.694724   20.040930    ( 0.0000,  0.0000,  0.0000)
  59 H      4.017585    8.857247   19.047397    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603694    7.821723   20.430280    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974722    8.439699   18.948999    ( 0.0000,  0.0000,  0.0000)
  62 H      4.692460    5.589895   20.442104    ( 0.0000,  0.0000,  0.0000)
  63 H      4.610326    7.187184   20.558214    ( 0.0000,  0.0000,  0.0000)
  64 O      7.470903    2.098031   20.009028    ( 0.0000,  0.0000,  0.0000)
  65 O      3.899108    4.207548   19.756053    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096372    8.671100   19.903118    ( 0.0000,  0.0000,  0.0000)
  67 O      4.901399    2.132308   21.238632    ( 0.0000,  0.0000,  0.0000)
  68 O      0.038987    6.775026   21.067687    ( 0.0000,  0.0000,  0.0000)
  69 O      3.823431    8.713603   20.002806    ( 0.0000,  0.0000,  0.0000)
  70 O      1.111520    4.453152   19.983068    ( 0.0000,  0.0000,  0.0000)
  71 O      5.157176    6.398565   20.831691    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:36:24  -4.14   +inf  -262.865887    3             
iter:   2  22:36:42  -4.55  -3.19  -262.860944    3             
iter:   3  22:37:00  -5.34  -3.29  -262.855046    2             
iter:   4  22:37:18  -5.16  -3.65  -262.854306    3             
iter:   5  22:37:35  -5.93  -3.89  -262.854118    3             
iter:   6  22:37:53  -6.21  -4.14  -262.854038    2             
iter:   7  22:38:11  -6.27  -4.26  -262.854078    2             
iter:   8  22:38:29  -7.49  -4.45  -262.854056    2             

Converged after 8 iterations.

Dipole moment: (30.068366, 27.318795, -1.099389) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.386130
Potential:     +458.070833
External:        +0.000000
XC:            -122.130149
Entropy (-ST):   -0.565961
Local:          +10.874371
--------------------------
Free energy:   -263.137036
Extrapolated:  -262.854056

Fermi level: -3.22888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39386    0.20972
  0   295     -3.37887    0.20439
  0   296     -3.29263    0.16354
  0   297     -3.21007    0.11328

  1   294     -3.51626    0.23663
  1   295     -3.47373    0.23011
  1   296     -3.41523    0.21643
  1   297     -3.28438    0.15882


No gap

Forces in eV/Ang:
  0 Cu   -0.00023   -0.00148    0.04923
  1 Cu    0.00252    0.00186    0.04845
  2 Cu    0.00058    0.00010    0.04162
  3 Cu   -0.00135    0.00394    0.04479
  4 Cu    0.00623    0.01338   -0.00802
  5 Cu    0.00531    0.00628   -0.04823
  6 Cu   -0.02395    0.00889   -0.01629
  7 Cu   -0.00160   -0.00136   -0.03004
  8 Cu    0.00117    0.00135   -0.00156
  9 Cu   -0.00367    0.00088    0.00213
 10 Cu   -0.00042    0.00202   -0.00050
 11 Cu   -0.00042   -0.00498    0.00464
 12 Cu   -0.00503   -0.00921   -0.00304
 13 Cu    0.00043    0.00022   -0.00002
 14 Cu   -0.01044    0.00390   -0.00602
 15 Cu    0.00205    0.00141   -0.00822
 16 Cu    0.00415    0.00048    0.04663
 17 Cu    0.00291    0.00017    0.04101
 18 Cu   -0.00228    0.00298    0.04313
 19 Cu    0.00065    0.00116    0.04653
 20 Cu   -0.00082   -0.01310   -0.04117
 21 Cu   -0.00967   -0.00496    0.01108
 22 Cu   -0.00870    0.00998   -0.03293
 23 Cu   -0.00172    0.00549   -0.00437
 24 Cu    0.00183   -0.00309    0.00148
 25 Cu    0.00103    0.00289   -0.00161
 26 Cu   -0.00034   -0.00318   -0.00117
 27 Cu    0.00470    0.00383   -0.00603
 28 Cu    0.00012    0.00778    0.00702
 29 Cu   -0.00566    0.00160   -0.00497
 30 Cu    0.00110    0.00081    0.04639
 31 Cu   -0.00003    0.00547    0.05102
 32 Cu    0.00041    0.00294   -0.04135
 33 Cu    0.02180    0.01151   -0.02431
 34 Cu    0.00111    0.00086   -0.00499
 35 Cu    0.00397   -0.00375    0.01117
 36 Cu    0.01801    0.00626    0.00233
 37 Cu   -0.00213   -0.00367   -0.00076
 38 Cu   -0.00092    0.00301    0.04808
 39 Cu   -0.00232   -0.00014    0.04630
 40 Cu   -0.00622   -0.00237   -0.05571
 41 Cu    0.00924   -0.03413   -0.01673
 42 Cu    0.01993   -0.00595    0.00273
 43 Cu    0.00411    0.00027    0.00499
 44 Cu    0.00020   -0.00536    0.01103
 45 Cu    0.00509   -0.00438   -0.00352
 46 Cu    0.00160   -0.01422   -0.00233
 47 Cu   -0.00293   -0.00354   -0.00026
 48 H    -0.01344    0.02446    0.00102
 49 H    -0.00313    0.00138   -0.00063
 50 H     0.02494    0.00413   -0.00292
 51 H    -0.01609    0.00591   -0.00830
 52 H    -0.00324   -0.00856   -0.00397
 53 H    -0.01851    0.00525   -0.00259
 54 H    -0.00732   -0.01744   -0.00818
 55 H    -0.01545    0.02437   -0.01541
 56 H     0.00360   -0.01538   -0.00388
 57 H     0.02920    0.00430    0.00212
 58 H     0.00840   -0.00017   -0.00598
 59 H     0.01622    0.00102   -0.04957
 60 H    -0.00360   -0.00646   -0.00196
 61 H     0.00528    0.00728    0.02594
 62 H     0.01081    0.01617    0.01000
 63 H     0.02408   -0.02797    0.01566
 64 O     0.01700   -0.02910   -0.00333
 65 O     0.01543   -0.01233    0.00593
 66 O    -0.00105    0.00558   -0.04128
 67 O    -0.02270    0.02621    0.00975
 68 O    -0.03838    0.01288    0.00259
 69 O    -0.00895   -0.01254    0.04919
 70 O    -0.00351    0.01070   -0.00404
 71 O    -0.04438    0.01277   -0.02507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.165722    1.482435   14.188494    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.456616    3.706437   14.203631    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.736465    1.480769   14.194253    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015924    3.707230   14.212379    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312224    4.443627   16.289557    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.024970    2.210160   16.294646    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737265    4.440960   16.347372    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449600    2.212958   16.291091    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735252    5.923180   14.211059    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.019625    8.153343   14.191577    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.304142    5.929857   14.199406    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.588837    8.157670   14.188960    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593768    6.673957   16.287142    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307077    8.897810   16.283645    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.023249    6.675353   16.295307    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.303121    1.477295   14.191949    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.589236    3.706033   14.187279    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.162051    4.446358   16.270391    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.590381    2.217864   16.275230    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164579    5.932095   14.187452    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450588    8.153187   14.184737    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.734150    8.894968   16.268593    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.445000    6.674582   16.288009    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.163671    8.897870   16.264730    ( 0.0000,  0.0000,  0.0000)
  48 H      0.288510    1.216307   20.027796    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001507    2.069939   19.142472    ( 0.0000,  0.0000,  0.0000)
  50 H      5.873764    2.059940   21.037267    ( 0.0000,  0.0000,  0.0000)
  51 H      2.922941    4.246922   19.970833    ( 0.0000,  0.0000,  0.0000)
  52 H      0.633980    3.559104   20.078512    ( 0.0000,  0.0000,  0.0000)
  53 H      0.961748    4.678424   19.032419    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520343    1.269463   20.907158    ( 0.0000,  0.0000,  0.0000)
  55 H      4.250390    3.421492   20.301785    ( 0.0000,  0.0000,  0.0000)
  56 H      0.444461    5.898092   20.802610    ( 0.0000,  0.0000,  0.0000)
  57 H      6.734374    6.640110   20.962834    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803101    8.694435   20.041019    ( 0.0000,  0.0000,  0.0000)
  59 H      4.019911    8.856520   19.044784    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603521    7.821689   20.429267    ( 0.0000,  0.0000,  0.0000)
  61 H      0.975192    8.440146   18.949619    ( 0.0000,  0.0000,  0.0000)
  62 H      4.692275    5.592171   20.442479    ( 0.0000,  0.0000,  0.0000)
  63 H      4.611790    7.184136   20.559471    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471896    2.096753   20.008327    ( 0.0000,  0.0000,  0.0000)
  65 O      3.898477    4.207231   19.756176    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096113    8.671196   19.899315    ( 0.0000,  0.0000,  0.0000)
  67 O      4.898816    2.135201   21.238631    ( 0.0000,  0.0000,  0.0000)
  68 O      0.035920    6.776310   21.067906    ( 0.0000,  0.0000,  0.0000)
  69 O      3.823323    8.713004   20.004484    ( 0.0000,  0.0000,  0.0000)
  70 O      1.110988    4.454768   19.981759    ( 0.0000,  0.0000,  0.0000)
  71 O      5.154446    6.399630   20.830550    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:39:00  -4.14   +inf  -262.856628    2             
iter:   2  22:39:17  -5.35  -3.39  -262.855061    3             
iter:   3  22:39:35  -5.55  -3.44  -262.854432    2             
iter:   4  22:39:53  -4.86  -3.46  -262.852821    2             
iter:   5  22:40:11  -5.80  -3.82  -262.852271    3             
iter:   6  22:40:29  -5.65  -3.97  -262.852228    2             
iter:   7  22:40:47  -6.07  -4.02  -262.852313    3             
iter:   8  22:41:04  -6.88  -4.30  -262.852221    2             
iter:   9  22:41:22  -6.41  -4.42  -262.852112    2             
iter:  10  22:41:40  -6.99  -4.46  -262.852092    2             
iter:  11  22:41:58  -7.78  -4.60  -262.852083    2             

Converged after 11 iterations.

Dipole moment: (30.253185, 27.281814, -1.098729) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.188457
Potential:     +457.920676
External:        +0.000000
XC:            -122.184415
Entropy (-ST):   -0.565907
Local:          +10.883068
--------------------------
Free energy:   -263.135036
Extrapolated:  -262.852083

Fermi level: -3.22800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39325    0.20981
  0   295     -3.37821    0.20447
  0   296     -3.29174    0.16354
  0   297     -3.20934    0.11337

  1   294     -3.51560    0.23666
  1   295     -3.47303    0.23015
  1   296     -3.41451    0.21647
  1   297     -3.28335    0.15874


No gap

Forces in eV/Ang:
  0 Cu    0.00022   -0.00126    0.04981
  1 Cu    0.00290    0.00039    0.04827
  2 Cu    0.00008    0.00028    0.04201
  3 Cu   -0.00134    0.00240    0.04578
  4 Cu    0.00897    0.01217   -0.00959
  5 Cu    0.00561    0.00471   -0.04244
  6 Cu   -0.02251    0.00860   -0.00967
  7 Cu   -0.00267   -0.00213   -0.02953
  8 Cu    0.01110    0.00033   -0.00075
  9 Cu    0.00365   -0.00557    0.02170
 10 Cu   -0.01014    0.00341   -0.00179
 11 Cu    0.00007   -0.00771   -0.00133
 12 Cu    0.00386    0.00234    0.00167
 13 Cu   -0.00812    0.00480    0.00217
 14 Cu   -0.00639   -0.00109   -0.00976
 15 Cu   -0.00189    0.01022   -0.01892
 16 Cu    0.00418    0.00010    0.04732
 17 Cu    0.00260    0.00185    0.04127
 18 Cu   -0.00172    0.00242    0.04512
 19 Cu    0.00102    0.00283    0.04689
 20 Cu   -0.00083   -0.01223   -0.03529
 21 Cu   -0.00687   -0.00735    0.00949
 22 Cu   -0.01055    0.00715   -0.03301
 23 Cu    0.00287    0.00173    0.01390
 24 Cu    0.01004   -0.01045   -0.00173
 25 Cu    0.00047    0.00822    0.00056
 26 Cu   -0.00718   -0.01210   -0.00261
 27 Cu    0.00286   -0.00497   -0.01166
 28 Cu    0.00163   -0.00545    0.01109
 29 Cu   -0.00386   -0.00442   -0.01301
 30 Cu    0.00114    0.00135    0.04576
 31 Cu   -0.00044    0.00401    0.05101
 32 Cu    0.00139    0.00213   -0.04118
 33 Cu    0.01832    0.01048   -0.02709
 34 Cu    0.00091    0.01441   -0.00955
 35 Cu   -0.00506   -0.00883    0.00387
 36 Cu    0.00685   -0.00275   -0.00504
 37 Cu    0.01132    0.00610    0.00101
 38 Cu   -0.00152    0.00248    0.05024
 39 Cu   -0.00238    0.00165    0.04819
 40 Cu   -0.00461    0.00096   -0.05610
 41 Cu    0.00789   -0.02926   -0.01925
 42 Cu    0.01972   -0.00553   -0.00840
 43 Cu   -0.00077    0.00440    0.01873
 44 Cu   -0.00018    0.00426    0.00369
 45 Cu   -0.00289   -0.00664    0.01032
 46 Cu    0.00241   -0.00596   -0.00734
 47 Cu    0.00339   -0.00459    0.00191
 48 H     0.04389   -0.06557    0.00209
 49 H    -0.02886    0.00110   -0.04313
 50 H    -0.14282    0.02427    0.03376
 51 H    -0.00384   -0.00824   -0.00078
 52 H     0.03459    0.06401   -0.00537
 53 H    -0.02086    0.02077   -0.05309
 54 H     0.02271    0.08362    0.02766
 55 H    -0.01160   -0.02054    0.01738
 56 H    -0.05158    0.09954    0.03034
 57 H    -0.09769   -0.00594   -0.00992
 58 H     0.01601    0.00592   -0.01834
 59 H    -0.03620   -0.02422    0.14598
 60 H     0.00198    0.01852   -0.02085
 61 H    -0.01725   -0.03910   -0.15675
 62 H    -0.03042   -0.05458   -0.02180
 63 H    -0.11173    0.16493   -0.04910
 64 O    -0.02570    0.08596    0.05241
 65 O    -0.00557    0.04424   -0.03729
 66 O     0.01420    0.01157    0.16226
 67 O     0.13218   -0.12428   -0.06976
 68 O     0.17162   -0.09493   -0.02478
 69 O     0.02368    0.03658   -0.15374
 70 O    -0.04205   -0.08468    0.05984
 71 O     0.14969   -0.12962    0.08759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Cu     3.734003    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Cu     5.019170    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Cu     1.163670    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Cu     2.448837    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Cu     3.734003    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   5 Cu     2.448837    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   6 Cu     6.304336    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
   7 Cu     5.019170    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
   8 Cu     1.166389    1.482062   14.188388    ( 0.0000,  0.0000,  0.0000)
   9 Cu     2.457361    3.706067   14.207411    ( 0.0000,  0.0000,  0.0000)
  10 Cu     3.735682    1.480485   14.194006    ( 0.0000,  0.0000,  0.0000)
  11 Cu     5.015627    3.707242   14.212639    ( 0.0000,  0.0000,  0.0000)
  12 Cu     6.312871    4.445298   16.290469    ( 0.0000,  0.0000,  0.0000)
  13 Cu     5.023768    2.211115   16.294443    ( 0.0000,  0.0000,  0.0000)
  14 Cu     3.737406    4.440428   16.350383    ( 0.0000,  0.0000,  0.0000)
  15 Cu     2.449330    2.214368   16.289777    ( 0.0000,  0.0000,  0.0000)
  16 Cu     6.304336    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Cu     7.589503    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Cu     3.734003    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Cu     5.019170    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Cu     6.304336    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  21 Cu     5.019170    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  22 Cu     7.589503    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  23 Cu     3.735127    5.922597   14.215047    ( 0.0000,  0.0000,  0.0000)
  24 Cu     5.020447    8.152964   14.191060    ( 0.0000,  0.0000,  0.0000)
  25 Cu     6.303843    5.930493   14.198987    ( 0.0000,  0.0000,  0.0000)
  26 Cu     7.587833    8.157240   14.188475    ( 0.0000,  0.0000,  0.0000)
  27 Cu     7.593819    6.673325   16.286244    ( 0.0000,  0.0000,  0.0000)
  28 Cu     6.307012    8.896966   16.282655    ( 0.0000,  0.0000,  0.0000)
  29 Cu     5.022737    6.674761   16.294267    ( 0.0000,  0.0000,  0.0000)
  30 Cu     6.304336    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Cu     7.589503    2.225974   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Cu     7.589503    0.741991   12.098668    ( 0.0000,  0.0000,  0.0000)
  33 Cu     1.163670    2.967965   12.098668    ( 0.0000,  0.0000,  0.0000)
  34 Cu     6.302984    1.479347   14.191802    ( 0.0000,  0.0000,  0.0000)
  35 Cu     7.588247    3.705715   14.186582    ( 0.0000,  0.0000,  0.0000)
  36 Cu     1.161278    4.445610   16.270660    ( 0.0000,  0.0000,  0.0000)
  37 Cu     7.591795    2.219259   16.275181    ( 0.0000,  0.0000,  0.0000)
  38 Cu     1.163670    4.451948   10.000000    ( 0.0000,  0.0000,  0.0000)
  39 Cu     2.448837    6.677921   10.000000    ( 0.0000,  0.0000,  0.0000)
  40 Cu     1.163670    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  41 Cu     3.734003    7.419913   12.098668    ( 0.0000,  0.0000,  0.0000)
  42 Cu     2.448837    5.193939   12.098668    ( 0.0000,  0.0000,  0.0000)
  43 Cu     1.164246    5.932571   14.190180    ( 0.0000,  0.0000,  0.0000)
  44 Cu     2.450518    8.153837   14.184142    ( 0.0000,  0.0000,  0.0000)
  45 Cu     3.733068    8.894830   16.268789    ( 0.0000,  0.0000,  0.0000)
  46 Cu     2.444947    6.675337   16.288966    ( 0.0000,  0.0000,  0.0000)
  47 Cu     1.164216    8.897762   16.264972    ( 0.0000,  0.0000,  0.0000)
  48 H      0.289403    1.215045   20.028015    ( 0.0000,  0.0000,  0.0000)
  49 H      7.001272    2.070184   19.141798    ( 0.0000,  0.0000,  0.0000)
  50 H      5.872528    2.059387   21.037239    ( 0.0000,  0.0000,  0.0000)
  51 H      2.923822    4.245758   19.972610    ( 0.0000,  0.0000,  0.0000)
  52 H      0.634185    3.560105   20.079200    ( 0.0000,  0.0000,  0.0000)
  53 H      0.964190    4.677937   19.032405    ( 0.0000,  0.0000,  0.0000)
  54 H      4.520506    1.270548   20.907711    ( 0.0000,  0.0000,  0.0000)
  55 H      4.250890    3.420641   20.302672    ( 0.0000,  0.0000,  0.0000)
  56 H      0.444586    5.899146   20.802858    ( 0.0000,  0.0000,  0.0000)
  57 H      6.732975    6.639682   20.962863    ( 0.0000,  0.0000,  0.0000)
  58 H      2.803350    8.694657   20.040951    ( 0.0000,  0.0000,  0.0000)
  59 H      4.018130    8.857076   19.046785    ( 0.0000,  0.0000,  0.0000)
  60 H      0.603654    7.821715   20.430042    ( 0.0000,  0.0000,  0.0000)
  61 H      0.974832    8.439804   18.949144    ( 0.0000,  0.0000,  0.0000)
  62 H      4.692417    5.590428   20.442192    ( 0.0000,  0.0000,  0.0000)
  63 H      4.610670    7.186469   20.558509    ( 0.0000,  0.0000,  0.0000)
  64 O      7.471136    2.097732   20.008863    ( 0.0000,  0.0000,  0.0000)
  65 O      3.898960    4.207473   19.756082    ( 0.0000,  0.0000,  0.0000)
  66 O      1.096311    8.671123   19.902227    ( 0.0000,  0.0000,  0.0000)
  67 O      4.900794    2.132986   21.238631    ( 0.0000,  0.0000,  0.0000)
  68 O      0.038268    6.775327   21.067738    ( 0.0000,  0.0000,  0.0000)
  69 O      3.823406    8.713463   20.003199    ( 0.0000,  0.0000,  0.0000)
  70 O      1.111395    4.453531   19.982761    ( 0.0000,  0.0000,  0.0000)
  71 O      5.156536    6.398815   20.831424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   7.710999   8.903895  50.000000
  Angles:   90.000000  90.000000  90.000000

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

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  22:42:29  -4.28   +inf  -262.857583    2             
iter:   2  22:42:46  -5.64  -3.49  -262.856133    2             
iter:   3  22:43:04  -5.14  -3.55  -262.855832    2             
iter:   4  22:43:22  -5.06  -3.55  -262.855284    2             
iter:   5  22:43:40  -5.65  -3.88  -262.854417    3             
iter:   6  22:43:58  -5.60  -4.06  -262.854407    2             
iter:   7  22:44:15  -6.41  -4.15  -262.854329    2             
iter:   8  22:44:33  -6.88  -4.34  -262.854275    2             
iter:   9  22:44:51  -6.68  -4.49  -262.854241    2             
iter:  10  22:45:09  -7.38  -4.61  -262.854244    2             
iter:  11  22:45:27  -7.32  -4.75  -262.854264    2             
iter:  12  22:45:44  -8.07  -4.84  -262.854268    2             

Converged after 12 iterations.

Dipole moment: (30.111832, 27.310227, -1.099604) |e|*Ang

Energy contributions relative to reference atoms: (reference = -2177556.349379)

Kinetic:       -609.448043
Potential:     +458.132623
External:        +0.000000
XC:            -122.129601
Entropy (-ST):   -0.565910
Local:          +10.873708
--------------------------
Free energy:   -263.137223
Extrapolated:  -262.854268

Fermi level: -3.22862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   294     -3.39360    0.20972
  0   295     -3.37864    0.20440
  0   296     -3.29241    0.16357
  0   297     -3.20978    0.11326

  1   294     -3.51601    0.23664
  1   295     -3.47347    0.23011
  1   296     -3.41499    0.21643
  1   297     -3.28414    0.15884


No gap

Forces in eV/Ang:
  0 Cu    0.00053   -0.00101    0.04991
  1 Cu    0.00300   -0.00005    0.04865
  2 Cu   -0.00012    0.00055    0.04216
  3 Cu   -0.00128    0.00180    0.04611
  4 Cu    0.00580    0.01457   -0.00540
  5 Cu    0.00538    0.00529   -0.04569
  6 Cu   -0.02367    0.00919   -0.01319
  7 Cu   -0.00204   -0.00190   -0.02983
  8 Cu    0.00101    0.00099   -0.00152
  9 Cu   -0.00317    0.00328   -0.00668
 10 Cu   -0.00031    0.00199   -0.00098
 11 Cu    0.00050   -0.00308    0.00072
 12 Cu   -0.00231   -0.00837   -0.00221
 13 Cu    0.00223   -0.00366    0.00289
 14 Cu   -0.00541    0.00272   -0.01143
 15 Cu    0.00184   -0.00265   -0.00662
 16 Cu    0.00411    0.00015    0.04737
 17 Cu    0.00215    0.00209    0.04132
 18 Cu   -0.00133    0.00221    0.04610
 19 Cu    0.00141    0.00312    0.04714
 20 Cu   -0.00104   -0.01224   -0.04019
 21 Cu   -0.01113   -0.00591    0.01435
 22 Cu   -0.00698    0.00860   -0.02950
 23 Cu   -0.00154    0.00335   -0.01183
 24 Cu    0.00056   -0.00289    0.00169
 25 Cu    0.00137   -0.00079    0.00005
 26 Cu    0.00181   -0.00271    0.00046
 27 Cu    0.00197    0.00158   -0.00249
 28 Cu   -0.00072    0.00651    0.01382
 29 Cu   -0.00132    0.00241   -0.00298
 30 Cu    0.00103    0.00162    0.04601
 31 Cu   -0.00060    0.00368    0.05128
 32 Cu    0.00086    0.00263   -0.04111
 33 Cu    0.02214    0.01285   -0.02155
 34 Cu    0.00159   -0.00078   -0.00338
 35 Cu    0.00370   -0.00228    0.00816
 36 Cu    0.01050    0.00497   -0.00081
 37 Cu   -0.00335   -0.00462    0.00300
 38 Cu   -0.00183    0.00229    0.05096
 39 Cu   -0.00230    0.00203    0.04889
 40 Cu   -0.00435   -0.00229   -0.05319
 41 Cu    0.00773   -0.03395   -0.01435
 42 Cu    0.01993   -0.00612    0.00658
 43 Cu    0.00474   -0.00159   -0.00158
 44 Cu    0.00004   -0.00456    0.00728
 45 Cu    0.00683   -0.00280    0.00412
 46 Cu    0.00145   -0.00951   -0.00541
 47 Cu   -0.00264   -0.00256    0.00430
 48 H     0.00054    0.00336    0.00132
 49 H    -0.00875    0.00227   -0.01179
 50 H    -0.01456    0.00844    0.00558
 51 H    -0.01084   -0.00089   -0.00120
 52 H     0.00510    0.01053   -0.00232
 53 H    -0.01197    0.00741   -0.01429
 54 H    -0.00111    0.00763    0.00142
 55 H    -0.01558    0.01407   -0.00586
 56 H    -0.00816    0.01175    0.00342
 57 H     0.00133    0.00245   -0.00088
 58 H     0.01260    0.00126   -0.01099
 59 H    -0.00158   -0.00343   -0.00315
 60 H    -0.00373   -0.00185   -0.00555
 61 H    -0.00104   -0.00343   -0.01293
 62 H     0.00315   -0.00394    0.00279
 63 H    -0.00661    0.02054   -0.00025
 64 O     0.00978   -0.00647    0.00744
 65 O     0.01328   -0.00555   -0.00126
 66 O     0.00227    0.00681   -0.00396
 67 O     0.00994   -0.00697   -0.00692
 68 O     0.00579   -0.01236   -0.00574
 69 O    -0.00479   -0.00234    0.00923
 70 O    -0.01189   -0.01279    0.00983
 71 O    -0.00427   -0.02083   -0.00340

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.916    18.916   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.476   126.476   3.6% ||
Hamiltonian:                                16.986     0.101   0.0% |
 Atomic:                                     0.930     0.078   0.0% |
  XC Correction:                             0.852     0.852   0.0% |
 Calculate atomic Hamiltonians:             10.449    10.449   0.3% |
 Communicate:                                0.925     0.925   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 4.547     4.547   0.1% |
LCAO initialization:                        43.052     0.164   0.0% |
 LCAO eigensolver:                           6.777     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.453     6.453   0.2% |
  Orbital Layouts:                           0.188     0.188   0.0% |
  Potential matrix:                          0.115     0.115   0.0% |
  Sum over cells:                            0.019     0.019   0.0% |
 LCAO to grid:                              33.796    33.796   1.0% |
 Set positions (LCAO WFS):                   2.315     1.998   0.1% |
  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:                                    0.159     0.159   0.0% |
  mktci:                                     0.154     0.154   0.0% |
PWDescriptor:                                0.083     0.083   0.0% |
Redistribute:                                0.009     0.009   0.0% |
SCF-cycle:                                3312.808     5.391   0.2% |
 Davidson:                                2787.022   817.634  23.1% |--------|
  Apply H:                                 231.156   225.987   6.4% |--|
   HMM T:                                    5.168     5.168   0.1% |
  Subspace diag:                           427.602     0.029   0.0% |
   calc_h_matrix:                          291.283    64.071   1.8% ||
    Apply H:                               227.212   221.957   6.3% |--|
     HMM T:                                  5.256     5.256   0.1% |
   diagonalize:                             16.346    16.346   0.5% |
   rotate_psi:                             119.943   119.943   3.4% ||
  calc. matrices:                          927.203   472.724  13.3% |----|
   Apply H:                                454.479   444.198  12.5% |----|
    HMM T:                                  10.280    10.280   0.3% |
  diagonalize:                             137.482   137.482   3.9% |-|
  rotate_psi:                              245.946   245.946   6.9% |--|
 Density:                                  274.061     0.005   0.0% |
  Atomic density matrices:                   2.085     2.085   0.1% |
  Mix:                                     151.174   151.174   4.3% |-|
  Multipole moments:                         0.242     0.242   0.0% |
  Pseudo density:                          120.554   120.549   3.4% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              225.922     1.441   0.0% |
  Atomic:                                   12.619     1.219   0.0% |
   XC Correction:                           11.399    11.399   0.3% |
  Calculate atomic Hamiltonians:           139.721   139.721   3.9% |-|
  Communicate:                              12.140    12.140   0.3% |
  Poisson:                                   0.457     0.457   0.0% |
  XC 3D grid:                               59.544    59.544   1.7% ||
 Orthonormalize:                            20.412     0.003   0.0% |
  calc_s_matrix:                             2.178     2.178   0.1% |
  inverse-cholesky:                          0.756     0.756   0.0% |
  projections:                              13.189    13.189   0.4% |
  rotate_psi_s:                              4.286     4.286   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.960    24.960   0.7% |
-------------------------------------------------------------------
Total:                                              3543.292 100.0%

Date: Wed Aug 25 22:45:54 2021
